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\def\bildfemtioett{\scaledpicture 2.68 in by 2.06 in (bildfemtioett scaled 200)} \def\bildfemtiotva{\scaledpicture 3.08 in by 2.42 in (bildfemtiotva scaled 200)} \def\bildfemtiotre{\scaledpicture 3.08 in by 2.42 in (bildfemtiotre scaled 200)} \def\bildfemtiofyra{\scaledpicture 4.50 in by 2.68 in (bildfemtiofyra scaled 200)} \def\bildfemtiofem{\scaledpicture 3.14 in by 3.18 in (bildfemtiofem scaled 200)} \def\bildfemtiosex{\scaledpicture 2.60 in by 2.33 in (bildfemtiosex scaled 200)} \def\ecgonine{\scaledpicture 2.28 in by 2.22 in (ecgonine scaled 1000)} \def\example{\scaledpicture 6.94 in by 5.49 in (example scaled 700)} \def\ipratropbromine{\scaledpicture 6.94 in by 5.49 in (ipratropbromine scaled 700)} \overfullrule=0pt \parskip = 6pt plus 1pt % This line is protected by Swedish and international copyright laws \footline={} \bigskip \bigskip {\bigabf \centerline{Encoding Chemical Information} \vskip 0.5cm \centerline{into Bit-Strings for the} \vskip 0.5cm \centerline{Purpose of Virtual Screening}} \vskip 3cm \centerline{{\bigait K\aa{}re Andersson}} \vskip 3cm \centerline{\Gusymbol} {\bigabf \vskip 3cm \centerline{Department of Theoretical Chemistry} \centerline{G\"oteborg University} \centerline{G\"oteborg, Sweden} \vskip 0.5cm \centerline{2004}} \medskip \vskip 3cm \vfill \eject \footline={} \pagezhi \parskip=6pt plus 1pt {\bf \noindent List of Contents} \bigskip {\parindent = 1cm} \litem{1.} Introduction \dotfill { 1} \litem{1.1} Objectives of this Thesis \dotfill { 3} \bigskip \litem{2.} Virtual Screening \dotfill { 5} \litem{2.1} Tools and Related Methods \dotfill { 6} \litemitem{2.1.1} \quad Methods for classification of ligands \dotfill { 6} \litemitem{2.1.2} \quad Statistical approaches \dotfill { 7} \litemitem{2.1.3}\quad Methods that use target information \dotfill { 7} \litemitem{2.1.4} \quad Methods that use molecular descriptors \dotfill { 7} \litemitem{2.1.5} \quad Molecular fingerprints \dotfill { 7} \litem{2.2} Describing Chemical Structures by Bit-Strings \dotfill { 8} \litemitem{2.2.1} \quad Keying \dotfill { 8} \litemitem{2.2.2} \quad Hashing \dotfill { 8} \litemitem{2.2.3} \quad Folding \dotfill { 8} \litem{2.3} Global Parameters for the Screening Process \dotfill { 9} \litem{2.4} The Enrichment Factor of Virtual Screening \dotfill { 10} \bigskip \litem{3.} Molecular Similarity \dotfill { 11} \litem{3.1} Similarity Processing \dotfill { 11} \litem{3.2} Two Dimensional Similarity Searches \dotfill { 12} \litem{3.3} Three Dimensional Similarity Searches \dotfill { 12} \litem{3.4} Extended Use of Similarity \dotfill { 13} \litem{3.5} Limitations of the Similarity Concept \dotfill { 13} \litem{3.6} Molecular Diversity \dotfill { 14} \bigskip \litem{4.} A Virtual Screening Method Based on Structural Searches \dotfill { 16} \litem{4.1} The Approach used in this Work \dotfill { 17} \litemitem{4.1.1} \quad Conversion of structural information \dotfill { 18} \litemitem{4.1.2} \quad Similarity \dotfill { 19} \litemitem{4.1.3} \quad Fuzzy Similarity \dotfill { 21} \litem{4.2} Generation of the Virtual Library \dotfill { 21} \litem{4.3} Description of the Program kol.f90 \dotfill { 26} \litemitem{4.3.1} Unavailable Structural Features \dotfill { 29} \litem{4.4} Program program4.f90 \dotfill { 29} \litem{4.5} Program program5mass.f90 \dotfill { 31} \litem{4.6} Intervals and Distances \dotfill { 32} \litem{4.7} The Functional Unit \dotfill { 34} \bigskip \litem{5.} Results and Discussion \dotfill { 36} \litem{5.1} Results \dotfill { 37} \litem{5.2} Discussion \dotfill { 38} \litem{5.3} Interpretation \dotfill { 39} \bigskip \litem{6.} Conclusions and Outlook \dotfill { 41} \bigskip \litem{7.} Acknowledgments \dotfill { 42} \bigskip \litem{8.} References \dotfill { 43} \bigskip \litem{9.} Appendix A \dotfill { 47} \litem{9.1} Table 9.1 \dotfill { 48} \litem{9.2} Table 9.2 \dotfill {52} \litem{9.3} Table 9.3 \dotfill {54} \litem{9.4} Table 9.4 \dotfill {57} \litem{9.5} Table 9.5 \dotfill {59} \litem{9.6} Table 9.6 \dotfill {63} \litemitem{9.6.1} \quad Benzatropine \dotfill {63} \litemitem{9.6.2} \quad Budesonide \dotfill {66} \litemitem{9.6.3} \quad Bupivacaine \dotfill {69} \litemitem{9.6.4} \quad 2-Chloro-4-hydroxy-6-amino-1,3,5-triazine \dotfill {72} \litemitem{9.6.5} \quad 2-Hydroxyglutarate \dotfill {63} \litemitem{9.6.2} \quad Budesonide \dotfill {66} \litemitem{9.6.3} \quad Bupivacaine \dotfill {69} \litemitem{9.6.4} \quad 2-Chloro-4-hydroxy-6-amino-1,3,5-triazine \dotfill {72} \litemitem{9.6.5} \quad 2-Hydroxyglutarate \dotfill {74} \litemitem{9.6.6} \quad 2-Chloroethanol \dotfill {76} \litemitem{9.6.7} \quad 2-Hydroxy-4,6-diamino-1,3,5-triazine \dotfill {77} \litemitem{9.6.8} \quad Cocaine \dotfill {79} \litemitem{9.6.9} \quad 4-Methylheptan-3-ol \dotfill {82} \litemitem{9.6.10} \quad Lofepramine \dotfill {84} \litemitem{9.6.11} \quad Amphetamine \dotfill {87} \litemitem{9.6.12} \quad Acetophenone \dotfill {89} \litemitem{9.6.13} \quad Meclizine \dotfill {91} \litemitem{9.6.14} \quad Methadone \dotfill {94} \litemitem{9.6.15} \quad Morphine \dotfill {97} \litemitem{9.6.16} \quad Noscapine \dotfill {100} \litemitem{9.6.17} \quad Oxotremorine \dotfill {103} \litemitem{9.6.18} \quad Atrazine \dotfill {106} \litemitem{9.6.19} \quad Benzyl alcohol \dotfill {108} \litemitem{9.6.20} \quad Procaine \dotfill {110} \litemitem{9.6.21} \quad Simanneal \dotfill {112} \litemitem{9.6.22} \quad Terfenadine \dotfill {115} \litemitem{9.6.23} \quad Tiazotienol \dotfill {119} \litemitem{9.6.24} \quad Trimipramine \dotfill {122} \litemitem{9.6.25} \quad Meropenem \dotfill {125} \litemitem{9.6.26} \quad Benzaldehyde \dotfill {128} \litemitem{9.6.27} \quad 2,4-Dihydroxy-6-amino-1,3,5-triazine \dotfill {130} \litemitem{9.6.28} \quad 2-Chloro-4,6-diamino-1,3,5-triazine \dotfill {132} \litemitem{9.6.29} \quad Spirodioxaundecane \dotfill {134} \litemitem{9.6.30} \quad Santene \dotfill {136} \litemitem{9.6.31} \quad S-7-Methyl-3-nonanone \dotfill {138} \litemitem{9.6.32} \quad R-Sulcatol \dotfill {140} \litemitem{9.6.33} \quad Phenol \dotfill {142} \litemitem{9.6.34} \quad R-Seudenol \dotfill {144} \litemitem{9.6.35} \quad Piperonal \dotfill {146} \litemitem{9.6.36} \quad Pentachlorophenol \dotfill {148} \litemitem{9.6.37} \quad Nicotine \dotfill {150} \litemitem{9.6.38} \quad Nicotine \dotfill {152} \litemitem{9.6.39} \quad Nicotine \dotfill {154} \litemitem{9.6.40} \quad myo-Inosito \dotfill {156} \litemitem{9.6.41} \quad Mescaline \dotfill {158} \litemitem{9.6.42} \quad m-Cresol \dotfill {161} \litemitem{9.6.43} \quad Linoleate \dotfill {163} \litemitem{9.6.44} \quad Isopropylammelide \dotfill {166} \litemitem{9.6.45} \quad Ibuprofen \dotfill {168} \litemitem{9.6.46} \quad Frontalin \dotfill {171} \litemitem{9.6.47} \quad exo-Brevicomin \dotfill {173} \litemitem{9.6.48} \quad Epinephrine \dotfill {175} \litemitem{9.6.49} \quad Dopamine \dotfill {177} \litemitem{9.6.50} \quad d-3-Hydroxyproline \dotfill {179} \litemitem{9.6.51} \quad d-Tartarate \dotfill {181} \litemitem{9.6.52} \quad Coniine \dotfill {183} \litemitem{9.6.53} \quad Coniine \dotfill {185} \litemitem{9.6.54} \quad Disulfiram \dotfill {187} \litemitem{9.6.55} \quad $\beta$-D-Galactose \dotfill {190} \litemitem{9.6.56} \quad Benzoic acid \dotfill {192} \litem{9.7} Program kol.f90 \dotfill {194} \litem{9.8} Program program5mass.f90 \dotfill {221} \litem{9.9} Program bearbprogram4.f90 \dotfill {227} \litem{9.10} Program refl.f90 \dotfill {239} \litem{9.11} File kolfil \dotfill {246} \litem{9.12} Definitions kolfil \dotfill {249} \litem{9.13} Help File "intervalspec" \dotfill {251} \litem{9.13.1} File "bioisosterism" \dotfill {253} \litem{9.14} General Definitions \dotfill {254} \litem{9.15} Example Ipratropbromine \dotfill {257} \bigskip \litem{10.} Appendix B \dotfill { 296} \litem{10.1} Feature Tables \dotfill { 296} \litem{10.2} Similarity Tables \dotfill { 319} \vfill \eject \parindent=20pt \footline={\hss\tenrm\folio\hss} \pageno 1 \def\chapter{1. Introduction} \headline={\vbox{ \line{\strut \hss\ninerm\chapter\hss} \hrule} \hss} \def\chapter{1. Introduction} \def\num{1. } \def\title{ Introduction} {\kapitel} Although the history of CADD (computer aided drug design) reaches back just a few decades, the development in this area has been rapid. [1-7] One important tool of CADD is the method of virtual screening of molecules. [8-14] Virtual screening is the computational counterpart to high-throughput screening (HTS). In HTS a set of experimental techniques including robotic and automation technology is used for rapidly testing the activity of large numbers of compounds for their potential use as drugs (ligands). [8] HTS is good for testing hundreds or even thousands of compounds. Advanced technologies suggest that HTS may be good for 10 000 compounds per chemist and year. However, this means almost nothing compared to the number of chemical compounds contained in the virtual chemistry space, which comprises definitely more than $10^{1000}$ compounds. Clearly, not the total virtual chemistry space is interesting in drug research. It is likely that compounds with potential drug activity cluster in parts of the space. But in these parts, there are so many compounds that HTS is an invalid tool. For the purpose of screening larger numbers of compounds virtual screening has to be used, which can be applied to a virtual compound library with 10$^6$ up to 10$^{12}$ compounds. Using suitable criteria and filters, repeated searches are made through the virtual library with the goal to stepwise decrease its size. There is no unique strategy that leads the virtual screening process. However, there are a number of criteria that have to be considered in virtual screening. Because virtual screening does heavily depend of the available computer resources and because of the industrial nature of CADD, virtual screening is applied mostly in a pragmatic way with the goal to speed up drug discovery in the most economic way. The ultimate goal for a pharmaceutic company is always profit, which becomes especially clear in the case of CADD. [1-7] Nevertheless, several companies do engage in CADD and virtual screening not just as suitable tools but also as important parts of computational chemistry, which is the reason for the strong development of CADD and virtual screening in industry rather than university. A combination of scientific and industrial interests does also stimulate progress in a field and this clearly obvious in CADD and virtual screening. As already mentioned virtual screening is an entirely computer based-method for searching and retrieving target compounds that may represent novel lead compounds. The non-virtual approach used to be a combination of random screening and rational design. Deficiencies in the available information that describe structure and properties of the receptor target do often make this a frustrating and not cost-effective way to develop drugs. [1-7,15,16]. Chemical synthesis is also costly in itself and not even possible when the goal is to build really large libraries of compounds. Many chemical compounds can not be stored over a long period of time without decay. The development of computers with better and better performance parameters has made it attractive to describe chemical compounds with suitable descriptors [17-20] and then to store the corresponding information in form of bit-strings, i.e. in a binary code made of 0 and 1. By this, virtual screening becomes a method that complements current advances in high-throughput chemical synthesis and biological assay. Within the library, simple, comparative compound searches can be easily performed. This is possible with a similarity association based strategy rather than by development of a single, successively renewed lead. Raw virtual screening must be used with care to avoid a low hit ratio. However, controlled use of virtual screening on especially focused sets of compounds can make the entire process of searching and optimizing leads cost-effective and fast [8]. This makes a comparison of different compounds easy so that millions of compounds can be screened for certain similarity features. [15,21,22] Two occurrences in identical positions in two compared bit-strings make a hit. The success of virtual screening is measured by the so-called hit frequency, i.e. the number of molecules found with similar features. This number can be specified in a quantitative way using for example Tanimoto coefficients [1,10]. Of course, virtual screening must be used with care to avoid a low hit ratio. A number of guidelines help to fulfill this task. For example, meaningful similarities between compounds can only be found if the virtual library is diverse and spans a larger part of the total virtual chemistry space. Therefore, special care has to be taken to define suitable diversity measures. A compliment to the Tanimoto coefficient can be used in this connection or, alternatively, new diversity measures such as the Hamming diversity measure and the Dixon-Koehler coefficient. [10] Techniques for virtual screening can be used parallel to non-virtual screen- ing methods to optimize specific results. In this situation, the advantages of the computational approach become clearly evident. Large databases, which take one or two months to be screened with conventional techniques, are easily managed by virtual screening over a time elapse of only some hours. [12] An intelligent use of virtual screening on special targeted sets of compounds can make the entire process of searching and optimizing leads cost effective and fast. [14] \bigskip \noindent {\bf 1.1 Objectives of this Thesis} \smallskip Virtual screening depends on the existence of suitable compound libraries. Since these are mostly compiled in pharmaceutic industry and are considered as one of the values of the company, they are not available for the public. Virtual libraries are literally not existent at universities and this is the reason why virtual screening can only be discussed at the university on a purely abstract basis rather than a hands-on basis. [1] It was the goal of this thesis to lift a bit the veil surrounding virtual screening and investigate some of the essentials of the virtual screening process. For this purpose a compound library had to be compiled within this thesis. It contains just 56 examples of bioactive compounds and has to be considered as being rather small, however it fulfills already the purpose of showing some basic features of virtual screening. Apart from the library it had to be decided which molecular features are used for the screening process. Always available are structural features, either in form of topological information, connectivity patterns or geometric data (internal coordinates, Cartesian coordinates, etc.). We have therefore concentrated in this work exclusively on structural features. In this connection, we have developed a procedure that converts structural information into bit-strings, which are easily compared for similarities. One comparative operation of one molecule with regard to a theoretically unlimited number of library molecules is imagined to take just a millisecond or so on a computer with a clock-cycle of a couple of nanoseconds. Clearly, these timings can even be reduced by using computers, for which the comparison steps are integrated in the computer hardware. Here, in this work more modest goals are accomplished. Using the library of 56 organic ligands, the following questions are investigated: {\noindent} 1) What is the fastest and computationally simplest way of converting and comparing organic ligands? {\noindent} 2) What is a useful similarity measure that makes use of raw hit frequencies only? How useful are Tanimoto coefficients in this connection? {\noindent} 3) What routes of improvement result out of this investigation, both with regard to more advanced similarity measures, inclusion of other compound properties, extended targeting, etc.? {\noindent} 4) What practical aspects have to be considered when designing a virtual screening method? {\noindent} 5) Can one make predictions about the future of virtual screening based on the development work carried out in this thesis? \noindent For the purpose of answering these questions, the results of this thesis are presented in the following way. In Chapter 2, the process of virtual screening and the techniques relevant in this connection are described in somewhat more detail. Chapter 3 focuses on similarity measures. The computational method developed in this work is described in chapter 4. Results are discussed in chapter 5 and the conclusions of this work are summarized in chapter 6. Since the major part of this work focuses on the establishing of a virtual library and the programming of suitable virtual screening method that carries out structure conversions and similarity comparison, this thesis contains a large appendix with the documentation of library, programs, and the results of the similarity comparison. \vfill\eject \def\chapter{2. Virtual Screening} \headline={\vbox{ \line{\strut \hss\ninerm\chapter\hss} \hrule} \hss} \def\num{2.} \def\title{Virtual Screening} {\kapitel} The development of virtual screening makes it possible to handle large structural databases of molecules. The modern way of selecting a small dedicated set of potential leads could start with a huge virtual library of $10^{12}$ molecules. Task is to find those compounds that fulfill certain criteria defined by one (or more) reference lead(s). First in the virtual screening process, REOS (rapid elimination of swill) [8-14] is employed to reduce the virtual library to about $10^9$ compounds. In a second step the reference compounds and 2D similarity are used to further reduce the library to about $10^7$ compounds. For these compounds only the most stable conformation is considered, which may not be the conformation with biological activity. Therefore, the library is extended by a factor of 10 by considering additional conformations. Considering 3D similarity and comparing reference leads and library compounds may lead to a reduction to ${10^5}-{10^6}$ compounds. By virtual docking, [14,18] scoring ($\Delta$G$-$calculations) [5], and ADME (absorption, distribution, metabolism, excretion) [1,4] one is able to concentrate on just 10$-$20 of these structures. ADME is actually not considered as a part of virtual screening. Hence, the number of candidates is about 100 at the end of the virtual screening process. Virtual screening is the logical answer to the question how a computational process can extend and replace HTS (high-throughput screening) [9] in the drug search process. In most cases, one prerequisite for virtual screening is a fair amount of knowledge about the desired lead properties (structure of the ligand, affinity to the receptor, etc.), which in turn depend on the actual task of curing a particular disease. This normally requires detailed knowledge about the receptor. As with HTS, only one receptor is generally considered as main reference. This is a typical simplification without which the research would be much more difficult. But virtual screening serves just as a tool to get targeted libraries. If rather unspecified properties such as molecular weight (MW) are available to restrict the library, one will obtain an open-ended subset of structures. Hence, the limits of use of virtual screening are determined by the properties which can be applied as suitable filters in the screening process. In view of the larger libraries that have to be handled the filtering and comparison must be extremely fast to handle the computational cost. Compared to this, the cost for development of suitable screening programs does not play an important role. Also costly is the compilation of a sufficiently large and sufficiently divers virtual library of compounds, that embeds the structure areas with potential lead compounds. One strategic path is to begin with a number of initial building blocks for the library, which are obtained from various areas of structural chemistry (crystallographic databanks [29], company databanks, cas-on-line databanks, etc.). One can build upon these data blocks the library in the virtual space using techniques that are simulate real conditions, so that a library of meaningful virtual compounds is achieved. Candidate molecules can be designed by an evolutionary protocol, guided by a fitness function based on the distance of the correlation vector from that of the reference structure. Within the frames of this library, searches for active compounds, similar to already known ligands, are done. \smallskip \noindent {\bf 2.1 Tools and Related Methods} \smallskip Virtual screening methods can be divided into two categories [9]. First, there are methods that use a lot of target information and then there are methods, which are based on descriptive work with small molecules, i.e. they concentrate more on the ligands. [11] A set of known ligands of known affinity with regard to a macromolecular target can reduce the need for structural information about the target itself. The common strategy is to use QSAR (quantitative structure activity relationship) [23-25] to develop pharmacophores [26,27] on which shape searches are made. In reality, there is no distinct border which separates the two categories of virtual screening methods. Hence, the target-based methods comprise docking of ligands to a receptor (mostly a protein), but also the development of pharmacophores from active site information. The pharmacophore approach does also apply to some methods where the focus is on similarity. One tool which is of special importance for the methods focusing on the ligand properties, is the compound library. As mentioned above, the library can be assembled from commercial sources or from results of chemical analysis so far it is available in journals and books. It can also be developed as a true virtual library, where all compounds are virtually designed. \smallskip \noindent {\bf 2.1.1 Methods for classification of ligands:} These include among others Cluster analysis, partitioning of compounds in an absolute cell space, and 3D and 4D QSAR. [9] Here, we just discuss shortly the QSAR methods. QSAR is a statistical tool to analyze a set of properties or descriptors [17-20] for a series of biologically active compounds. [11] The statistical information is used to make predictions about activity of other molecules with regard to the target, i.e. the receptor. QSAR can be used as a statistic filter for a series of proposed compounds in order to spend resources for synthesis and tests only on compounds, which are likely to be active. With new information from additional experiments, the statistic model can then be refined and used again. Properties that can be employed to describe small molecules are hash codes with substructural information and also global measurements like log P [30] and MW. Structural target information can also be merged into the statistical model. \smallskip \noindent {\bf 2.1.2 Statistical approaches:} In this connection we mention just recursive partitioning, which is a statistical method to internally relate information in large data sets where simple linear relationships are used. For this purpose, non-linear relationships are reformulated in a linear fashion. The subtechniques may imply PCA (principal component analysis),[31,34] or PLS (partial least squares analysis). [32,34] The origin of these methods has been in the area of theoretical biochemistry. Other methods such as binary QSAR and QSPR are described in the literature. [33] \smallskip \noindent {\bf 2.1.3 Methods which use target information:} Information on the receptor is used when developing active site-directed pharmacophores or in the docking of the ligand to the receptor where the latter process is not considered to be part of virtual screening. Active site-directed means that the primary interest is to identify an active site of the target, for instance by letting the computer fill up all void spaces between the atoms in the target structure with spheres, so that internal surface clefts and cavities can be identified. One program which can be employed in this connection is SURFNET [35]. The retrieved information is used to predict how a ligand should be designed to fit into a receptor bay or cleft. \bigskip \noindent {\bf 2.1.4 Methods that use molecular descriptors:} Here we mention just the 2D similarity tests, [15,16, 36] the technique of using 3D pharmacophores, [26,27, 37] and complex algorithms that are based on quantum mechanics or electrotopological maps [38]. \bigskip \noindent {\bf 2.1.5 Molecular fingerprints:} To this group of tools belong keyed 2D fingerprints [39,40] (all bit positions refer to individual chemical properties or features, hashed (randomly encoded) 2D fingerprints, and 3D fingerprints. [39,40,41] \bigskip \bigskip \noindent {\bf 2.2 Describing Chemical Structures by Bit-Strings} \smallskip The idea of standardized bit-strings as molecular descriptors implies that substructural features are indicated by binary ones (1:s) in a range of predefined positions in a string [42,43]. All bit-strings are subjected to standardization of length and bit positional encoding. This standardization leads to a set of structures which can be computationally compared by using bit operations (i.e boolean algebra). The outcome of these bit operations can, string pair by string pair, be statistically described and converted for instance into Tanimoto coefficient [10,44] (see Section 3.1). In the following we will shortly discuss some techniques, which play a role in this connection. \bigskip \noindent {\bf 2.2.1 Keying:} For the purpose of identifying the substructures of a molecule, one makes use of substructure keys, which is called ({\it keying}). Each position in a bit string corresponds to a specific substructure. If a given substructure is present, the corresponding bit will be turned to 1. No distance information is stored in this process. \bigskip \noindent {\bf 2.2.2 Hashing:} Another way of encoding substructural information is to use {\it hashing}. Here, the bit positions that correspond to special structural features are not predefined, but result from a pseudorandom number generator, which takes integrals from patterns produced by systematic transformations of the molecular graph. The sequence of positions connected to the substructure, is difficult to trace back to the molecular graph, but it does not matter as long as one and the same result from the pseudorandom number generator does always give the same output. Other inputs are highly unlikely to result in a similar output (see Section 3.4: Extended use of Similarity). \bigskip \noindent {\bf 2.2.3 Folding:} A bit string containing structural information can be subjected to {\it folding} in order to place more information into a file of limited size. This is a way to equalizing binary 1:s and 0:s in the bit string. A comparison within a library of folded representations will most likely return some totally irrelevant structures in response to a certain query. Each bit is representing the presence of a special fragment, where the different alternatives are chemically unrelated to each other. All molecules which would be returned without folding are present in this group, and there is a gain in performance which is not negligible. For the result, an atom-by-atom comparison can be made to rule out improper elements. This, latter step can not be done as fast as the screening operation itself. \bigskip \bigskip \noindent {\bf 2.3 Global Parameters for the Screening Process} \smallskip Global parameters are often used to describe molecules in a statistical fashion. They can also be flagged in bit- strings, although this is not common. Examples of parameters that can be handled this way are given in the following list [8-14]: {\obeylines {\noindent} 1) Number of amine groups {\noindent} 2) Number of nitro groups {\noindent} 3) Number of acid groups {\noindent} 4) Number of amide groups {\noindent} 5) Number of rotatable groups {\noindent} 6) Number of reactive groups {\noindent} 7) Molecular weight {\noindent} 8) Dipole moment {\noindent} 9) Solvent Accessible Surface Area {\noindent} 10) Hydrophobic Surface Area {\noindent} 11) Weakly Polar Surface Area {\noindent} 12) Volume {\noindent} 13) Solute-as-donor Hydrogen Bonds {\noindent} 14) Solute-as-acceptor Hydrogen Bonds {\noindent} 15) Onsager dipole solution index $(Dipole^2/V)$ {\noindent} 16) Cohesive index for solid {\noindent} 17) PM3 ionization potential and electron affinity {\noindent} 18) Globularity} \noindent One example of how this information can be used to reduce a virtual library is given by Waszkowycz et al. [14]. Before docking, all compounds in the library were filtered through a logical filter and statistically tested. The conditions were the following: [14] {\parindent = 1cm \litem{1.} MW 200-600 \litem{2.} Number of heavy atoms $>$ 10 \litem{3.} Log P (-8) - (7) \litem{4.} Number of hydrogen bond acceptors $<$ 9 \litem{5.} Number of hydrogen bond donors $<$ 9 \litem{6.} Number of rotatable bonds $<$ 11 \litem{7.} Number of asymmetric carbon atoms $<$ 4 \parindent = 20pt \noindent With focus on the first list, a factor which is partly covered by including intramolecular pair distances is the volume. If one believes that the volume is important in itself one will have to chose structural parameters or features that indirectly bring in the volume in the screening algorithm. Also, it is possible to consider the volume as an individual representation parameter. This however is not done in the programs developed in this work. It is highly likely that any decent presentation in terms of structural features and distances will be redundant in some ways. On the other hand, many of the structural parameters are extremely easy to single out for a description in computational form. \bigskip \bigskip \noindent {\bf 2.4 The Enrichment Factor of Virtual Screening} \smallskip The best tool for judging on the outcome of a chosen virtual screening approach is the {\it enrichment factor} [13]. Virtual Screening is used to suggest compounds in a data set, which are ideally of high affinity to a certain receptor. For validation of the made suggestions one has to check the outcome against a sample, chosen by random. The enrichment rate describe how much higher the proportion of hits (i.e active compounds) is in any given sample of entities compared with the randomly picked sample [11]. When performing virtual screening the ability of achieving enriched samples are of much greater value than the ability of predicting single affinities with high accuracy. In a library containing nL compounds, a sample with nA compounds has been experimentally verified as bioactive. By virtual screening nN compounds are predicted as active and of these f(nN) belong to the group of known bioactive compounds. A randomly picked sample will on average contain nA nN/nL active molecules. Therefore, the formula for the enrichment factor is [13]: $$ Ef={f(nN) / nN \over nA/nN} = {f(nN) \over nA} \eqno(2.1) $$ An enrichment factor of 1 is equally good as random selection. \vfill \eject \bigskip \def\chapter{3. Molecular Similarity} \headline={\vbox{ \line{\strut \hss\ninerm\chapter\hss} \hrule} \hss} \def\num{3.} \def\title{Similarity} {\kapitel} In the first 25 years of the existence of computational structural retrieval systems, the design of these methods was based on techniques derived from graph theory, which implied two-dimensionality. A new concept, which included three-dimensional descriptors, was introduced in the late 1980ies and then by time developed to comprise also conformational features. [15,16] In the beginning, one focused on exact searches and substructure searches. The next advancement was due to the introduction of a well-defined similarity concept. [15] \bigskip \noindent {\bf 3.1 Similarity Processing} \smallskip \noindent In the area of virtual screening, it is common to distinguish between three types of similarity processing approaches [15]. {\noindent} A) This method uses quantum mechanical descriptors to simulate chemical structures. Electron probability functions are used to model the molecular shape and nature. Agreement between electron probability density distributions of a given molecule with a suitable reference counts as evidence for (partial) similarity. The number of structures that is correctly related to each other by this approach is normally rather low. {\noindent} B) This approach is based on maps of steric, electrostatic, and hydrophobic properties of an individual molecule. The maps are broken down into point distances in an absolute space. The use of grids reminds of CoMFA (Comparative Molecular Field Analysis) [28] for 3D QSAR [23]. {\noindent} C) In the third type of approaches, the molecules are represented as fragmented bitmaps reflecting substructures or other easy to describe properties. Such an approach will be developed and used in this work. \vfill \eject \noindent {\bf 3.2 Two-Dimensional Similarity Searches} \smallskip One consider these algorithms as 2D-search techniques because they are using 2D-descriptors, i.e descriptors which do not consider conformational features, but just connectivity of the atoms in the molecule and the types of the atoms forming the molecule. The 2D-representations are at the same level as for example a Lewis structure of a molecule. Within a 2D-similarity comparison based on 2D-descriptors it is easy to carry out substructure searches. The presence of a substructure is marked by the setting of a binary 1 in a bit-string. Each pair of atoms is considered and the atoms in each pair are related to each other by the shortest bond path. In this way, all conformational information is disregarded. The atom,atom distances can be represented as integer labels for the atoms along a given bond path. All information can be digitalized and set into a bit string. If the same atom types are present in two different molecules and in both cases separated by distances, which are in a common interval, this will be interpreted as a case of substructural similarity. Searches for substructures are of course not necessarily limited to just one fragment, but can be for an entire set of substructures. \bigskip \noindent {\bf 3.3 Three-Dimension Similarity Searches} \smallskip When a 3D virtual library is screened, atom pairs are considered in a similar manner as for 2D-screening. The main difference is that as a third parameter (augmenting the integer labels for atom type 1 and atom type 2) is a real distance rather than another integer bond label that denotes edges of a 2D graph. The distances are categorized according to a predefined set of minimum-maximum intervals. This corresponds to a discrete representation which can be converted into a bit string. Isomorphic 3D searches [15, 41] are often referred to as geometric searches. Because an exact geometry is evaluated, different conformations of the molecules contained in the virtual library also become an important matter. To look at similarity in this way is the same as introducing the lock and key model and the bioactivity concept in the similarity definition. Although each molecule has its energetically optimal conformation, the union of receptor and interacting ligand will imply another energetically favorable conformation of the ligand. The latter is likely to be close to the first conformation, but experience suggests that reliable predictions cannot be made in this connection. This is the reason why 3D-searches must be done with different conformations of each considered molecule in the initial library where of course more weight is placed on low energy conformations. \bigskip \noindent {\bf 3.4 Extended use of Similarity} \smallskip The choice of descriptors must be done in a way that meaningful search results on common queries are returned by the screening algorithm [15,21,22]. This becomes even more important when gradual similarity is considered. Given an interest for substructure relationships between molecules, there are two different approaches. Either the question is limited to a single substructure, and all returned structures must contain this substructure, or it is formulated as an entire structure next to which the computer is expected to suggest a list of analogues by substructural resemblance. In the former case, all fragments included in the query must be in the returned structures. In the latter case, there must be a weighting scheme so that matches can be listed by priority. If solved properly, the output also will list the best matches first in the result list, so that truncation of the results becomes logical. \bigskip \noindent {\bf 3.5 Limitations of the Similarity Concept} \smallskip Raw screening has seldom resulted in successful drugs [8,9]. Although screening possibilities have been increased by several orders of magnitude, the frequency of drugs proposed for clinical trials does not show the same tendency. In order to use virtual screening as the effective tool it can be, one has to know about its limitations. Here are some examples: {\noindent} 1) If the search cannot be based on other active drugs fulfilling the same purpose, the method can not be used. {\noindent} 2) 2D similarity searches return results with low structure diversity compared to the activity diversity. {\noindent} 3) All methods that are built on the concept of similarity are expected to make use of analogies. Although there are less approximate subtechniques in use, the similarity methodology focuses on screening large databases for interesting compounds, an approach which does in general exclude all advanced types of structure describing formalism. Within these frames it is for instance not realistic to expect that one should be able to predict complicated solvation phenomena with any accuracy. {\noindent} 4) When using 3D pharmacophores, the fingerprint screening method must take a number of conformations into account. The larger the compounds are, the larger is in general also the number of possible low energy comformations. To be able to handle this, one has to limit the library size, to exclude some possible conformations already from the beginning (which may lead to inadequate results) and to use simple pharmacophores. {\noindent} 5) Usually binary fingerprints of 3D pharmacophores do merge all occurrences from all conformations in one and the same file. This means that occurrences, which in reality are never simultaneously present can be matched for simultaneous existence. High order pharmacophores solve this problem but also imply higher calculational cost. {\noindent} 6) The number of known compounds is much larger than the number of active drugs. Most known drugs, and therefore probably also most of the unknown drugs, are clustered in the molecular space, i.e they are not uniformly distributed. Because in the area of virtual screening, one is dealing with a huge number of molecules, it will always be difficult to find the right balance between congruence and divergence when composing a library. Also, the library, which is ideal for similarity searches targeting one type of drug, is not ideal for other drugs. There is no way to escape the presence of unwanted agglomeration. It may sound strangely, but similarity searches will be only successful if the virtual library screened is sufficiently divergent and avoids a clustering of compounds in an area of virtual chemistry space that is not hosting any potential leads. Hence, if one considers molecular similarity it will be a must to consider also molecular diversity. \bigskip \bigskip \noindent {\bf 3.6 Molecular Diversity} \smallskip The general concept of molecular diversity can be defined as the compliment of molecular similarity [45]. Molecular diversity is of special interest when clustering a data base, because it allows the use of complementary algorithms, which do not share the weaknesses of the average similarity-based algorithms, for instance when it comes to a dependence in the order in which compounds are taken into account. Molecular diversity concepts can be applied in different ways: \noindent \item{1.} Visualization by histograms, plots and multi-dimensional scaling \noindent \item{2.} Representation by molecular descriptors \noindent \item{3.} Reduction of dimensionality by factor analysis and PCA \noindent \item{4.} Clustering and diversity analysis of binary string representations \noindent The following discussion applies to (4). When calculating bimolecular diversity, two binary-strings are used, one as search query (A) and one for the reference structure for comparison (B). For the matching operations, the following information has to be given: \noindent {\obeylines a = Number of 1:s in A b = Number of 1:s in B c = Number of common 1:s for A and B d = All 1:s in A or B which are not common (XOR) n = The length of the bit-strings} \noindent The Tanimoto coefficient (Tc) is the most commonly used coefficient to make any conclusion with regard to similarity from this information. [10,44] $$ Tc = {c \over (a+b-c)} \eqno(3.1) $$ The Tanimoto diversity measure follows from (3.1): $$ D_{Tan}= {{1 - c} \over (a+b-c)} \eqno(3.2) $$ Small molecules with a limited number of features tend to show high diversity when compared with other molecules. \noindent Another measurement for diversity was proposed by Hamming [10,44]: $$ D_{Ham} = {d\over n} \eqno(3.3) $$ Large molecules with many structural features tend to show high diversity when compared with other molecules. \noindent Based on (3.2) and (3.3), a modified measure for diversity called the Dixon-Koehler modification [10,44] is proposed: $$ D_{D-K} = D_{Ham}D_{Tan} = {d \over n} \enskip {1-c \over a+b-c} \eqno(3.4) $$ The size effects connected to the diversity measures (3.2) and (3.3) cancel each other in the Dixon-Koehler diversity measure. \vfill\eject \bigskip \def\chapter{4. A Virtual Screening Method Based on Structural Searches} \def\num{4.} \def\title{A Virtual Screening Method Based on Structural Searches} {\kapitel} In this work, a virtual library was set up and a set of screening programs written to do virtual screening in this library. All screening processes carried out in this work are based on molecular similarity. Similarity is tested by comparing bit-strings of the molecules. These bit-strings are generated from the atomic coordinates of the molecules in the library to make screening an efficient process. The output of the similarity screening is given in form of few simple similarity numbers. In the following, we describe the programs and their purposes. \noindent {\bf Program "kol.f90":} For achieving a simple representation of all molecules before their conversion into bit-strings, a procedure was used in which all structures are formulated in terms of functional groups such as aromatic rings, amide, ester, acid, alcohol, or halide group. The original atom information is in this way compressed to functional group information although the positions of some hetero atoms are kept because they correspond to the center of a functional group. The results of the conversion into functional groups is stored in a new library keeping the old one. Information about the mass center for each molecule is also stored. The settings for the program kol.f90 are stored in the file "kolfil" (see Appendix). \noindent {\bf Program "repl.f90":} More structural features can be added by analysis of bioisosteric relationships. The input files are taken from the new library and the output is written as complementary information at the end of the previous input files. Because most bioisosteric features are highly special, much work must be put into the settings kept in the file "bioisosteri" (belonging to this program) to make it meaningful to run the program at all. This is the reason why the current investigation was done without including bioisosteric relationships. \noindent {\bf Program "bearbprogram4.f90":} This program will produce a third library from the second one generated in program "kol.f90". This third library comprises the same molecules as the previous ones, but now all molecules are represented as bit-strings. Only the lowest energy conformation of each molecule is taken into account. The structural feature information is redefined in form of group numbers chosen according to the intrafeature similarity (defined by the user). Some structural features will be represented by more than one group number. \noindent All programs are written in Fortran 90. Some additional programs are written in JavaScript. The JavaScript programs are listed in Appendix 10.3. \bigskip \noindent {\bf 4.1 The Approach used in this Work} \smallskip The actual method uses different levels of modeling to reformulate the ligand representations. In the first step, atoms and their coordinates are grouped for a molecule and condensed to structural features connected with (in most cases) new coordinates. It is not necessary to extract structural feature coordinates from atom coordinates. Because the initial representation is not determined by any other criteria rather than being part of a sequential approach. When finding ways to reduce the impact of stochastic influences, this will lead to considerable improvements of the screening process. There are two types of stochastic influences. A specific bit position can correspond to more than one measurement. If two non-identical measurements create a hit through identical bits, this is due to one kind of stochastic influence. Another influence can arise when the distance ranges and groups are set. The distance ranges are not continuous. Also, the priorities are partially arbitrary. The meaning of a stochastic influence is here general and does not divide in either of the types. It is even possible to chose an initial representation in such a way that the focus is on such structural features, which are considered important for a specific biological activity. One can think of potential or vibrational maps, although the latter are not important in themselves, however as a complement to other choices of description. This entire approach is designed in a way to make the comparison as fast as possible. Preparation of a suitable description for each molecule may take time, but this will always be a one-time procedure. The molecule can then be compared with any other molecule, and this without doing the conversion once again. Hence, the conversion should be done in the best way possible. The larger the number of parameters per compound is, the more stochastic influences accompany the comparison. Therefore it is important to reduce the number of trivial features (like $-CH$ and $-CH_2$), which do not present the molecule in a characteristic way. With the lock and key model in mind it seems logical to assume that features around the imagined contours of each compound is of special importance for the molecular description. [29] In order to emphasize the molecular characteristics which according to the key and lock-principle should be of expected importance, one can give priority to measurements that are more likely surface-related. In this work, the central point between each structural feature pair is set into relation to the center of mass of the molecule and the angle between the two lines connecting the structural features as well as the midpoint between the structural features and the center of mass is calculated. The resulting distances and angles can be examined and set into relationship to the values connected with other structural feature pairs. A fast way to give priority to structural features connected to molecular shape is to select a limited number of pairs spanning the the molecular dimensions and leading to the largest interfeature distances. In this way, each molecule is represented by the structural feature pairs that are far from each other or far from the center of mass. A more rigorous way to consider molecular shape features and molecular volume would be to trace out a Conolly surface [46] of the ligand, to represent this with a single sphere of radius r, and then to count only features which are connected to just this single radius. This is of course more costly (if done a million times), but when the calculations are once made, the usual screening can be performed in the common way. \bigskip \noindent {\bf 4.1.1 Conversion of structural information:} The conversion of structural information has the explicit aim to convert a series of atomic parameters (type of atom and position coordinates) for one single molecule to a set of logical characters, which specify "functional group types" or other features, separated by an defined distance. Agreement between two molecules with regard to a special feature is called a "hit", i.e. both molecules have in their bit-strings a 1 at the corresponding string position. There are other definitions of hits, for example that more than one structural feature agree specified in the search for a special drug activity, however this will not be considered in this work. The number of logical characters in the set of individual features is predefined and constant during all comparisons. It is based on how big the average molecule in the library is. If single molecules notably exceed the average molecule in size, they can be virtually decomposed in overlapping pieces and treated piece by piece. Of course, all distance characterization involving different pieces is then discarded. The ideal probability for an average occurrence within the set, must not be too high. This corresponds in the extreme case to a library where all molecules are represented by only one common structural feature, thus leading only to hits (or a 100 \% occurrence). This can become reality when the intended size for a molecule is gradually exceeded so that the probability increases that parts of the molecule agree with the structural features of the reference molecule. Hence, the number of structural features must relate to the size of the average molecule in a reasonable way. This ratio can be expressed in the way that the ideal probability for an occurrence is 50\%. It is possible to work with lower probabilities, which leads to additional cost for memory space and resources. \bigskip \noindent {\bf 4.1.2 Similarity } Because similarity is not limited to a special definition, there are many criteria for implementing similarity criteria. Coincidence lists for ligands and reference molecule, calculated from a set of distance intervals and group parameters, and extracted by program5mass.f90 shows the possibilities of defining structural similarity. It is also possible to use a correlation between structural similarity and functional similarity according to the general observation that structural similarity leads to similar chemical behavior. The question is then whether there is a need for this kind of extension. Many extensions are possible, however in the end it only matters whether the cost for additional similarity tests are justified by the gains achieved in this way. The global similarity of two ligands will always be related to and dependent of the small scale similarity, i.e. the similarity of local structural features. For a given program, the small scale similarity will be defined by the program writer and/or the user. In the present work, for example, functional groups and structural features are already categorized in the file "intervalspec" (see Appendix). By defining bioisosterical features and smaller distance intervals more and more choices can be made. Many questions arise in this connection. Should one consider, for example, a phenyl group with a chlorine as the same structural feature, as a phenyl group with an $NO_2$ susbstituent because both fall in the category of aromatic rings and both have about the same volume properties. Or should one consider the differences in the substituent electronegativities and choose two different structural parameters for the description of the two phenyl ring? Clearly, the answer depends on the receptor properties, for example whether docking of the ligand is determined by just volume or also electrostatic properties. In order to select the best possible similarity criteria, one can think of different concepts to optimize the preferred algorithm and the parameter settings. With a list of preliminary coincident summaries available, the ambition can be to search for extreme values. If two obviously dissimilar ligands show nevertheless a high number of coincidents one can analyze the nature of specific structural features that lead to unwanted similarity coincidents and try to eliminate them. One can also focus on similar molecules with low number of coincidents. In any case it is definitely easy to detect these extremes among average coincidents. In this connection, the probability of finding dissimilar ligands to lead to high coincidences is larger than the probability of finding similar molecules that lead just to few coincidents. This has partly to do with the fact that similarity in the wanted form takes place less often than dissimilarity, but is is also in line with the fact that identical molecules will always get 100\% of all possible matches, independent of structural feature classifications and chosen distance intervals. Identical parts of two molecules will also always guarantee the maximum sum of coincident points.It is just a matter of giving these coincidences enough weight in the comparison. The average sum of coincidents for all ligand pairs and an unspecified set of distance intervals can be about 63\%. This is astonishing because randomly given coincidents would give a value of 50\%. So either some occurrences are generally more frequent whereas other are less frequent or there are not equally many 1:s and 0:s for the collection of all lists. Probably, these two phenomena act together. Chemical occurrences are not independent of each other for each ligand and is is difficult to optimize the parameter settings for all different molecule sizes present in the virtual library. If there are in total for all bit-strings representing ligands more 0:s than 1:s a molecule with heavier weight will look more similar to a larger number of other molecules than a smaller molecule, which has a bitstring with many 1:s. Other aspects come in when biological activity is considered. Since biological activity is modeled in terms of pharmacophores, a different weighting of typical structural features is really needed when switching from one biological aspect to another. Thus, biological similarity is reflected by specific constellations of structural features, which has to be considered in similarity searches aimed at a specific biological activity. If one wants to overcome this problem one has to define an average biological similarity based on a large set of drugs of well-known biological activity. Independent of the choice of similarity descriptors, there will always be stochastic influences, which diminish the accuracy where this influence increases the smaller the ligand representation in terms of similarity descriptors is made. A simple representation of the molecule before describing it in a bitstring of 1:s and 0:s is likely to reduce the impact of stochastic influences. A well-balanced primary representation of the ligands in terms of structural features and their coordinates is a better basis for a more detailed binary representations and reduces stochastic influences. One procedure, which can reduce malicious tendencies depending on molecular size, can be the stochastic addition of 1:s until a prefixed sum limit is reached. This has the drawback that small molecules will get less coincidence points than large molecules when compared with similar molecules. On the other hand, the result will be less (in the limit, in-)dependent of the size of the reference molecule. \bigskip \noindent {\bf 4.1.3 Fuzzy Similarity:} It is interesting to see the similarity approach in relation to the general concept of fuzzy searches. [47] The results of high resolution measurements and exact calculations are not always in line with the concept of absolute accuracy. In the frame of the present work, one example is the choice of distance interval parameters. If one uses overlapping intervals, the result will be less restrained than if non-overlapping intervals are used. But in order to equalize as many distance relations as possible, the solution with overlapping intervals is recommended. Fuzzy systems are often designed with emphasis on the results, whereas exact systems are designed in reflection to a given model or concept. The AI (Artificial Intelligence) with neural networks [48] is one example of a result-focused concept. During the present work another idea was investigated. In a loop values can be processed and delivered by connection, atom by atom. Such a function is simple to achieve with a connection table already available. The atoms are then used as analogues to the interactive cells in a two dimensional cell map. Two matrices are used. One describes all atom values before each loop, whereas the other one describe the output. The loop is set to run a couple of times, then the resulting values for the different atoms can be used to describe the molecular entity. In this case the fuzziness is about giving each atom some environmental properties. Now an atom is not just an atom, but a representation of that atom type in the actual environment. It is like smoothing a painting with the finger. The gain when incorporating fuzziness becomes clear. A solution like that one let us detect chiral carbons without lots of combinatoric, systematic routines. When looking for an optimal set of parameters to retrieve useful results from similarity searches, this is one way where continuous adjustments according to output relevance is possible. For each search a number of preferred list relations between different molecules in a resulting output collection can be defined as adjustment tool for the exact parameters. Because of that the approach is probably the method of choice when the aim is to develop systems that support a arbitrary form of similarity relationship. \bigskip \noindent {\bf 4.2 Generation of the Virtual Library} The principal goal of this work is to convert molecular geometries via feature-based representations into a binary code. In this respect, the program kol.f90 is the main tool for translating atom-based molecular representations into structural feature-based representations. In the file "kolfil" the code is given, on which the conversion is based. The object, to which program kol.f90 is applied, is a virtual library, which was compiled in this work. Since the virtual screening process carried out in this work will consider just structural similarity, for each molecule the molecular geometry in form of Cartesian coordinates is stored in the virtual library. The selection of the molecules was based on three criteria: a) biochemical importance and biological activity; b) availability of geometry; c) molecular size (small molecules with less than 8 atoms and large molecules with more than 80 atoms were excluded to have molecules with typical ligand volumes). Some geometries of the molecules contained in the virtual library were computed with the program SYBYL, [49] whereas others are taken from a library of the program "BALL AND STICK". [50] If one uses geometries from different modeling sources (one cannot expect that for a large virtual library all molecular geometries are optimized as it is the case in quantum chemistry; as a matter fact most geometries are modeled from simple line representations using standard sets of bond lengths and bond angles), one and the same bond type may appear with rather different bond lengths, which leads to stochastic noise in the screening process. In the present work this was avoided by using different encoding sets for molecules of different origin. In the following all molecules constituting the virtual library are listed. First the English name and then in addition the Swedish name or code name used in the primary source are given. In addition, it is clarified which encoding set ("original" stands for structures obtained by geometry optimization with SYBYL, "PDP set" for geometries obtained from the Ball\&Stick library: "mc" denotes a manual correction as explained in the text; the "Nicotine set" was designed to be able to correctly interprets structures similar to nicotine: "Nicotine" and "Nicotine2" were obtained with SYBYL and "nicotine" was taken from the Ball\&Stick library) is used for each molecule. \smallskip \settabs\+ XXX&XX2-chloro-4-hydroxy-6-amino-&XX2-chloro-4-hydroxy-6... XX&&XXPDB set \cr \+ 1) & Benzatropine & "bensatropin" & original \cr \+ 2) & Budesonide & "budesonid" & original \cr \+ 3) & Bupivacaine & "bupivakain" & original \cr \+ 4) & 2-Chloro-4-hydroxy-6-amino- & "2-chloro-4-hydroxy-6..." & PDB set \cr \+ &1,3,5-triazine & & \cr \+ 5)& 2-Hydroxyglutarate & "2-hydroxyglutarate" & PDB set \cr \+ 6)& 2-Chloroethanol & "2-chloroethanol" &PDB set \cr \+ 7) & 2-Hydroxy-4,6-diamino- & "2-chloro-4-hydroxy-6..." & PDB set \cr \+ &1,3,5-triazine & & \cr \+ 8) & Cocaine & "kokain" & original \cr \+ 9) & 4-Methylheptan-3-ol & "4-Methylheptan-3-ol"& PDB set \cr \+ 10)& Lofepramine &"lofepramin"& original \cr \+ 11) & Amphetamine &"Amphetamine"& PDB set \cr \+ 12)& Acetophenone & "ar0016" & PDB set \cr \+ 13)& Meclizine & "meklozin" &original \cr \+ 14)& Methadone & "metadon" & original \cr \+ 15)& Morphine & "morfin" & Nicotine set \cr \+ 16)& Noscapine & "noskapin" & original \cr \+ 17)& Oxotremorine & "oxotremorin" & original \cr \+ 18)& Atrazine & "atrazine" & PDB set \cr \+ 19) & Benzyl alcohol & "Benalcohol" & PDB set \cr \+ 20) & Procaine & "prokain" & original \cr \+ 21) & Simanneal & "simanneal" & original \cr \+ 22) & Terfenadine & "terfenadin" & original \cr \+ 23) & Tiazotienol & "tiazotienol" & original \cr \+ 24) & Trimipramine & "trimipramin" & original \cr \+ 25) & Meropenem & "meropenem" & original \cr \+ 26) & Benzaldehyde & "Benzaldehyde" & PDB set \cr \+ 27) & 2,4-Dihydroxy-6-amino- & "2,4-dihydroxy-6-am..."& PDB set \cr \+ &1,3,5-triazine & & \cr \+ 28) & 2-Chloro-4,6-diamino- & "2-chloro-4-hydroxy-6..." & PDB set \cr \+ &1,3,5-triazine & & \cr \+ 29) & Spirodioxaundecane & "spirodioxaundecane" & PDB set \cr \+ 30) & Santene & "santene" & PDB set \cr \+ 31) & S-7-Methyl-3-nonanone & "S-6-Methyl" & PDB set \cr \+ 32) & R-Sulcatol & "R-Sulcatol" & PDB set \cr \+ 33) & Phenol & "Phenol" & PDB set \cr \+ 34) & R-Seudenol & "R-Seudenol" & PDB set \cr \+ 35) & Piperonal &" Piperonal" & PDB set \cr \+ 36) & Pentachlorophenol & "Pentachlorophenol" & PDB set \cr \+ 37) & Nicotine & "Nicotine" & original + mc \cr \+ 38) & Nicotine & "Nicotine2 "& original + mc \cr \+ 39) & Nicotine & "nicotine" & original + mc \cr \+ 40) & myo-Inositol & "myo-inositol" & PDB set \cr \+ 41) & Mescaline & "Mescaline" & PDB set \cr \+ 42) & m-Cresol & "m-Cresol" & PDB set \cr \+ 43) & Linoleate & "linoleate" & PDB set \cr \+ 44) & Isopropylammelide & "isopropylammelide" & PDB set \cr \+ 45)& Ibuprofen & "Ibuprofen" & PDB set \cr \+ 46) & Frontalin & "Frontalin" & PDB set \cr \+ 47) & exo-Brevicomin & "exo-Brevicomin" & PDB set \cr \+ 48) & Epinephrine & "Epinaphrine" & PDB set \cr \+ 49) & Dopamine & "Dopamine" & PDB set \cr \+ 50) & d-3-Hydroxyproline & "D-3-hydroxyproline" & PDB set \cr \+ 51) & d-Tartrate & "D-tartarate" & PDB set \cr \+ 52) & Coniine & " Coniine" & PDB set \cr \+ 53) & Coniine & "coniine" & PDB set \cr \+ 54) & Disulfiram & Disulfiram" & PDB set \cr \+ 55) & $\beta$-D-Galactose & "beta-D-Gal" & PDB set \cr \+ 56) & Benzoic acid & "Benzoic-acid" & PDB set \cr \smallskip \noindent In the set of training molecules, structures such nicotine or coniine were included on purpose several times although they differ onlt by their orientation in space or by minor conformational differences. These structures provided suitable examples for testing the procedure worked out in this thesis. The latter must recognize of course if there are identical structures or structure that differ by some minor conformational changes. \noindent Nicotine has a pyridine ring, which is recognized by the program as a ring with double bonds first and second as an aromatic ring. By removing the double bonds the more important feature 62 (aromatic six-membered ring) remains. In general, a priority list can be applied to give preference to important features such as aromatic rings. In this work, ligands have been selected in such a way that the need for such a list was no longer given. Probably, this could have been handled in a more elegant way, but because of the limited time available for this work, the manual correction was considered as an acceptable alternative. \noindent For the encoding of the 56 structures given above the following list of structural features was set up. \smallskip \settabs\+ Code numbeXXX & Structural feature elementXXX \cr \+ Code number & Structural feature element \hfill\cr \+1 \hfill & carbonyle\hfill\cr \+2 \hfill & not in use \hfill\cr \+3 \hfill & ether \hfill\cr \+4 \hfill & alcohol \hfill\cr \+5 \hfill & ester \hfill\cr \+6 \hfill & carbonylic acidÊ\hfill\cr \+7 \hfill & primary amine \hfill\cr \+8 \hfill & secondary amine \hfill\cr \+9 & tertiary amineÊÊ \cr \+10 & quartery amineÊ \cr \+11 & primary amideÊÊ \cr \+12 & secondary amideÊ \cr \+13 & tertiary amideÊ \cr \+14 & ÊÊÊnot in use \cr \+15 & primary imineÊ \cr \+16 & secondary imineÊ \cr \+17 & amideÊof the type R(O=)C-N=C-RÊ \cr \+18, 19 & ÊÊÊnot in use \cr \+20 & doubly bonded atomÊ \cr \+21 & triply bonded atom \cr \+22-29 & ÊÊÊnot in use \cr \+30 & non hydrogenated carbonÊÊ \cr \+31-39 & ÊÊÊnot in use \cr \+40 & divalent SÊ \cr \+41 & SO group \cr \+42 & SO2 group \cr \+43, 44 & ÊÊÊnot in use \cr \+45 & F atom \cr \+46 & Cl atom \cr \+47 & Br atom \cr \+48 & I atom \cr \+49 & ÊÊÊnot in use \cr \+50 & CH3 group \cr \+51 & C neighbour for CH3Ê \cr \+52-60 & ÊÊÊnot in use \cr \+61 & aromatic 5-membered ring centerÊ \cr \+62 & aromatic 6-membered ring centerÊÊÊ \cr \+63 & ÊÊÊnot in use \cr \+64 & center of a 4-membered ringÊÊÊ \cr \+65 & center of a 5-membered ringÊ \cr \+66 & center of a 6-membered ringÊ \cr \+67 & center of a 7-membered ring \cr \smallskip \noindent It has also to be mentioned that a series of molecules had to be excluded from the training library because of encoding problems. The molecules which were excluded from the scope because of incorrect interpretation are: \smallskip {\obeylines \noindent 1) chlordecone (incorrectly interpreted as ring complex); \noindent 2) cinnamylalcohole (long double bond); \noindent 3) caffeine (two amides in a six-membered ring); \noindent 4) levamizol (One five-membered ring (feature 65: 5-ring center) is missing, along with one sulfur); \noindent 5) karbamazepin (the amide and amine N atom could not be distinguished): \noindent 6) annotinine (incorrectly interpreted as ring complex) \noindent 7) 2-prophylthiethane-R (the 4 membered ring exceeds the range of distance intervals because of the sulfur atom) } \bigskip \noindent {\bf 4.3 Description of the Program kol.f90} \smallskip The input data for the program "kol.f90" consists of 4 independent variables for each atom in a molecule, namely the atomic number and the x, y, and z coordinates. The input format is as follows: \noindent AN x y z \noindent In addition each atom get an ID number which corresponds to its order in the input sequence, the first atom gets a 1, the second a 2, etc. This additional information is later needed to identify the atoms: {\obeylines \noindent ID AN x y z 1 2 3 . } \noindent All information is stored in two fields, the integer vector "atomsort" of length N, which contains the atomic number for each of the N atoms and the (3,N) matrix "posxyz" containing the x,y,z coordinates of each atom. There is another matrix called "platsixyz" corresponding to "posxyz", which has the following form: {\obeylines px py pz x y z 1 \ \ 1 \ \ 1 \ \ 2 \ \ 2 \ \ 2 \ \ 3 \ \ 3 \ \ 3 \ \ . } \noindent In this setup, px is connected to and sorted along with x, py with y, and pz with z. \noindent By sorting the elements of column vector px according to their position in x direction, the elements of column vector py according to their position in y direction, and those of vector pz according to their position in z direction independently, the information to which atom a certain px, py, or pz value belongs is lost, unless each px, py and pz is associated with the appropriate ID reference. Taking this into account, each set of position variables x,y,z is sorted according to all interatomic distances from large to small. All x-values are sorted placing the highest x-value of an atom first in the x-column, the second highest into position 2 and so on. All y-values are separately sorted, again with the highest y-value placed first in the y-column. The corresponding ordering is done for the z-values. The two dimensional integer field platsixzy of dimension (3,N), takes care that each x,y, or z value is associated with the atom ID it belongs to. If, for example the x value of the 5th atom with ID=5 winds up after the sorting in position 10, then element platsixyz(1,10) = 5, if the y value of atom 5 ends up in position 20, then element platsixyz(2,20) = 5, and if the z value of atom 5 is the smallest found, then element platsixyz(3,1) = 5, etc. So the correct expression to retrieve the value y value for atom 5 after the sorting is posxyz(2,platsixyz(2,5)). \noindent As it turned out, this approach may not be the most efficient for handling the actual problems of this work. However, the advantage is that sorting operations have replaced more expensive algebraic calculations which would be for example necessary if one would determine the connectivity via the distance matrix, where for each pair of atoms the Eukledian distance (square root of a sum of squares) has to be calculated. With the procedure developed in this thesis it is possible to determine the connectivity between the atoms in the molecule by choosing an ID and checking close values in x, y, z of other atoms. By proceeding stepwise in a sorted matrix, there are a lot of values that can be skipped. If a value exceeds a certain threshold (e.g. 1.44 {\AA} for aromatic CC bonds) in either x, y or z direction, no further steps in the corresponding direction will be needed. \noindent Such a search algorithm could be of particular interest in molecular dynamic simulations. To sort a vector which is already pre-sorted takes less computer power than sorting a completely disordered vector. During successive loops within an optimization, the values x, y, z for other atoms close to a single, targeted atom are many times just refined. This facilitates the sorting approach. \noindent In program kol.f90, no distances matrix is calculated. However, program kol.f90 checks all distances between non-hydrogen atoms parallel with possible secondary connections. Two atoms that are covalently bonded to a common neighbour atom are viewed as having a secondary connection to each other. In the search for atom bonds and secondary connections, first all atoms are considered as base atoms. For each base atoms, neighbors in the range of atom, atom bonds and secondary connections are found by searching in the corresponding pre-sorted vectors x, y and z vectors. Each pair of secondary neighbors is considered as an angle point of a triangle which implies the possibility of a ring, where the base atom is the third angle point. Atom candidates for the latter are then compared among each other with respect to distance. A constellation of tree atoms and tree appropriate distances (which does not exclude the possibility of having the atoms incorporated in a common ring) gives a potential center defined by the average xa, ya, za of all involved positions. The number of atoms involved in the ring can be calculated from the distance between the two atoms related to the base atom by the secondary connectivity. \noindent Potential centers, which are closely located to atom neighbors of the respective base atom from which they are derived or to other potential centers that originate from the same base atom, are deleted. Definite ring centers are obtained through a confirmation process where in space closely related centers are flocked in groups. Flocking means that several units with respect to a certain aspect float together and either are treated as a new unit, or at least become less easy to distinguish as individual units. If the number of potential centers in a group is high enough, a definite center is taken from the average x, y, z values for all participating potential centers. \noindent The flocking process is performed in a similar fashion as if the atoms were related to each other in space, accordingly by a sort process and stepwise consideration of different dimensions. \noindent The direct connectivity is used when information about functional relations between atoms are stored and transferred to determine functional complexity, e.g. the characterization of functional groups. An ester is for instance determined by detection of the typical C=O distance and setting of the information to the -O- atom from C in combination with the own base atom setting for -O-. All features except rings are defined with respect to measurements which are given by direct connectivity, i.e. covalent bonds. But to achieve functional groups including more than three atoms and two covalent bonds, it is necessary to rely on some kind of transfer of information above the limits of a base atom and its closest neighbors. This applies to features like esters vs carbonyles and also primary vs secondary amides, and to more complex groups in general. However, the coverage of complex groups in general is difficult in the framework of a F90 program, and, therefore would be beyond the scope of this thesis. (The JavaScript-programs in the appendix are, in contrast, easy adaptable to new, complex groups of any reasonable size.) \noindent All typical structural features of a given molecule, such as rings, amines, amides, ethers and so on used in this work, are listed in the output file. The format of the output files is similar to that of the input file: \noindent F x y x \smallskip \noindent {\bf 4.3.1 Unavailable Structural Features: } Program kol.f90 describes molecules by a number of structural features, among which $-CH_3$ (feature no. 50) can be one. If $-CH_3$ is attached to $-C-$ (because hydrogens are ignored when the molecule is modeled) this second carbon rather than the methyl C is center of the methyl structural feature. Longer carbon chains will not change this labeling. The label will stay on carbon two. However, moving of the label from carbon one to its neighbour will not be done if the second carbon carries already another label. Also if the other label is set later (depending on which order different atom IDs initially are listed), feature no. 50 will be returned to the methyl carbon. \noindent Some tests were done in EXCEL to decide whether the methyl labeling could be handled in a more accurate but still simple way. However these tests showed that only with a connectivity matrix, the problem can be solved in an easy way. Therefore, an alternative methyl labeling is available in a program written in the JavaScript. \noindent Another interesting chemical property is chirality. Chiral carbons can be identified by a process that fully characterizes a substituent. One starts with the first atom of the substituent directly connected to the C atom and then, neighbour by neighbour, assigns all atoms of the substituent until the substituent is fully characterized the result of which would be a structural feature matrix. The matrices of the four substituents are then compared to determine any equivalences. Of course this procedure can be made simpler by determining a connectivity matrix. In this thesis, this was done in a JavaScript program and the configuration problem was solved in a similar fashion utilizing character strings. \bigskip \noindent {\bf 4.4 Program program4.f90} \smallskip This program loops through all listed structural features. Each structural feature is related to another by distance. This distance is one of the parameters to be encoded into the bit-string. Every molecule has a center of mass. The connection line between two structural features (e.g., a ring center and an amide group) is related to this center of mass by drawing a line form the midpoint of the interfeature connection line and the center of mass. \smallskip \centerline {\example} \smallskip \noindent {\bf Figure 4.1 } A molecular example demonstrating the encoding of structural features \smallskip \noindent The two lines enclose two pairs of angles where the value of the smaller angle is another parameter to be encoded in the bit-string together with the two distances. Hence, structural feature 1, structural feature 2, the two distances, and the angle lead to the position parameters in the position table, specified in the output file "molecule.fin" where for "molecule" the ligand name is used. \noindent For N functional groups, there will be $H = [N^2+N]/ 2$ combinations of functional groups and with M different distance intervals this leads to $M [N^2+N]/ 2$ position parameters. A single position (bp') for the combination of two groups 0$<$p$<$q and 0$<$q$<$N, where p and q are mirrors of the listing of the respective group from 1 to N, is calculated with the formula: $$ bp' = {{N^2+N}\over 2}-{{(N-p+1)^2+N-p+1}\over 2}+q-p+1 \eqno(4.1) $$ This formula can be mathematically simplified, but fulfills its function in the present form of the program. In order to differentiate for various angles and distances, the following value is added to bp': $$ bp = bp' + a(M^2)H + jMH + iH \eqno(4.2) $$ where $a$ is the interval index for the angle (not the number of intervals, $i$ the interval index for the interfeature distance 1, and j for distance 2 from the center of mass to the midpoint of distance 1 (order is arbitrary). For each position, there are two possible settings, 1 and 0. If for a given ligand, a combination of two groups, intervals, and one angle, is actualized by two features belonging to the two groups and one distance within the interval, the setting for the actual position is changed from 0 to 1. Identical combinations of groups and intervals does not change this setting. That means that if an occurrence is marked by a 1 on a certain position, another occurrence on the same position will not change this mark from 1 to 0 and neither is something else changed in the bit-string representation. \smallskip \noindent {\bf 4.5 Program program5mass.f90} \smallskip The task solved in program5mass.f90 is to sum up all coincidences for each pair of ligands. The input for program5mass.f90 is the output of program4.f90, but two files considered now at a time. Each file consists of a bit-string identifying $AM^2H$ positions, where A is the number of angle intervals. For each position in the two files, there will be 4 possible outcomes if boolean algebra is applied to the two files. {\obeylines \noindent 1 .AND. 1 $\rightarrow$ 1 \noindent 0 .AND. 0 $\rightarrow$ 0 \noindent 1 .AND. 0 $\rightarrow$ 0 \noindent 0 .AND. 1 $\rightarrow$ 0} \noindent This setting is used to stress the biological activity, because only if a structural feature connected with bioactivity is found for both ligand and reference molecule, the biological activity of the ligand will be possible. If however similarity as such is stressed, then a second setting will be more appropriate: {\obeylines \noindent 1 .AND. 1 $\rightarrow$ 1 \noindent 0 .AND. 0 $\rightarrow$ 1 \noindent 1 .AND. 0 $\rightarrow$ 0 \noindent 0 .AND. 1 $\rightarrow$ 0 } \noindent The latter settings must be used if for instance only one distance and two structural features are counted. The used settings are fine when looking for a special part of a pattern and when all occurrences are describing a 50\% probability. \vfill \eject \noindent {\bf 4.6 Intervals and Distances} \smallskip When deciding on the distance intervals for the program kol.f90, starting point is a table of valence radii (given in {\AA}). [] In the table, any atom which is connected by a single bond is marked by (s), atoms connected by a double bond are marked by (d), and atoms connected by triple bonds are marked by (t). The length of a covalent bond is given by the sum of the corresponding radii values. The table looks as follows [1]:\smallskip {\obeylines \noindent H 0.37 \noindent C(s) 0.77; C(d) 0.67; C(t) 0.60 \noindent N(s) 0.74; N(d) 0.65 \noindent O(s) 0.66; O(d) 0.57 \noindent F 0.64 \noindent S(s) 1.04; S(d) 0.95 \noindent Cl 0.99 } \noindent Example bond lengths from molecules, energetically minimized with the program Sybyl, were taken as basis for expected variations. There are cases when this approach does not lead to reasonable values. In the ligand meropenem, there is a 4-membered ring with nitrogen as a neighbour to a double-bonded carbon in the next ring. The bond between the two atoms is shorter than the upper limit for double bonds, probably due to the unusually high ring strain. Resonance phenomena, except for aromatic ring systems, are also not included in the algorithm. The variations depending on the type of atom may be included in the overall structural variations. Intervals that cover secondary bond relation distances are of course less easy to set than primary bond relation intervals. In program kol.f90, all ring features are made up by considering secondary bond distances. To handle the problem with secondary bond distance variations, rings are first suggested from different data, which is brought together and confirmed by redundancy. A structure like ecgonine \bigskip \centerline {\ecgonine} \noindent {\bf Figure 4.2 } Structure of ecgonine. \smallskip \noindent with one 7-membered ring and a bridge can be described in form of three separated rings. The S-configured carbon (carrying the OH substituent) will be the base atom for a 3-membered ring where all atoms are part of both the 6-membered and the 7-membered ring. This makes it impossible to determine both ring sizes by the single distance between the two secondary atoms. However, each carbon is tested as base atom. The 7-membered ring will be confirmed by 6 approximately good distances and the 6-membered ring by 3. A six-membered ring can be confirmed only by 3 independent distances because the three corresponding triangles possess equal side lengths on the average. \noindent The settings in the file "intervalspec" are partially based on statistical data, extracted with the help program "program2.f90", which sorts all distances into small intervals ( 0-1 {\AA}, 1-2 {\AA}, 2-3 {\AA}, etc.) and displays them in a statistical frequency program. The program is not of importance for this work and therefore not listed. Each interval is displayed along with the average number of feature pairs which are separated by distances corresponding to the interval. Rough calculations from this data gives a idea of good interval settings to get an acceptable hit distribution. The best way to refine these settings is to run the programs that uses them, to make judgments about the outcome, and then to compensate for unwanted effects and tendencies by replacing bad settings. One example can be the correction made after the first run where only raw distances and features, without mass point reference, are taken into account. The distances are given in the following intervals: {\obeylines \parindent=0pt 1) 0.00 - 2.39 {\AA} 2) 1.54 - 3.93 {\AA} 3) 2.39 - 4.89 {\AA} 4) 3.93 - 6.65 {\AA} 5) 4.89 - 7.93 {\AA} 6) 6.65 - 10.05 {\AA} 7) 7.93 - 12.63 {\AA} 8) 10.05 - 100.00 {\AA} } \noindent Based on these intervals, an average output file for the ligands considered in this work was without any 1:s for interval 8 (10 to 100 {\AA}) and of course heavily populated with 1:s for the lower intervals. By multiplying all interval values by 0.75, a better performance was obtained. To improve the entire algorithm, the center of mass point was introduced for each structure. Each pair of features is still separated by a distance, but the line defined by the positions of two structural features has also a direction. The midpoint M between the positions of two structural features is related to the center of mass and defines a new line with a direction (Figure 4.1). The angle between the two lines is calculated and the distance between the center of mass and the midpoint M is determined. In this way, there are two distances and one angle, which can be used to describe each structural feature pair. The angles are on the average close to 62 deg. as given by the examples studied. Therefore, the intervals must roughly be set to divide the empirical occurrences for the test set in three equal parts. With three intervals this can be done as follows: {\obeylines \parindent=0pt 1) 0 - 62 deg 2) 39 - 75 deg 3) 58 - 90 deg} \noindent With two distances and one angle there is a need for reducing the number of intervals that result from distance and angle combinations. Otherwise, the resulting output file will be too large. \bigskip \noindent {\bf 4.7 The functional unit} \smallskip The objective of virtual screening is to be able to send a query (a bit-string, which represents a molecular structure or a pharmacophore) to the virtual library and to be able to get a list of matching structures from the library as a result. One can use a set of programmed functional units as a virtual library. The programming consists simply of getting bit-strings, which represent different molecules, stored at the functional unit. In the simplest case, each functional unit stores just one bit-string representing exactly one molecule. All functional units are called at the same time by sending a query to the virtual library. Only units which have matching bit-strings (molecules) stored will answer. Each of these functional unit will return a single molecule (i.e. the ID which leads to this molecule). The definition of a match is that the bit-string (bit-string S), which represent the stored molecule and the query bitstring (bitstring Q) have a HitF (Hit Frequency) above a defined limit: S + Q > limit. The criteria for such functional units are the following: {\noindent} 1) Every functional unit stores bit-strings. This bit-string is set with a setting operation. A coded signal, which results from a match of the bit-string and certain preformulated rules, makes the functional unit answer with its identity number. Thus, the way to call the unit is to provide an input which has a HitF over a defined range (more than N bits). The signal then consists of two parts. Part one is a number of bit positions with 1:s. Part two is the minimum number of hits, which is required to give a match. {\noindent} 2) To set the bitstring on each functional unit, a signal in two parts is required. Part one is the ID of the functional unit. Part two is a bit-string or a sequence of positions for each 1 in the bit-string which the unit is set to represent. {\noindent} 3) To prevent responses from to many functional units on a query at the same time, the bitstring and the query, part two, can be assigned dummy positions, each with the probability of 50\% for being set. By rising the required HitF and by at the same time set more 1:s in the dummy sequence in the query, less matches can be provoked. \vfill \eject \bigskip \def\chapter{5. Results and Discussion} \headline={\vbox{ \line{\strut \hss\ninerm\chapter\hss} \hrule} \hss} \def\num{5.} \def\title{Results and Discussion} {\kapitel} In this Chapter, the results of this work are presented and discussed. The tables listing the results of the ligand comparison are given in the Appendices (Chapter 9 and 10). (Tables 9.1 to 9.5). Table 9.1, 9.2, 9.3 and 9.4 contain results of the similarity comparison and represent the essential outcome of this work. Table 9.1 contains special examples for similarity, dissimilarity, and clustering. Tables 9.2, 9.3, and 9.4 give a general comparison in terms of hit frequencies. The results in Table 9.2 are based on bit-strings with 10 occurrences in each (according to the priority listings beginning with high priorities and with a final cut for just 10 occurrences). Table 9.3 is based on bit-strings with 20 occurrences and more (as is Table 9.1), while Table 9.4 take 30 and more occurrences in account. The hypothetical probability for the listed results if all occurrences were distributed entirely by random over the bitstrings, and then the bitstrings compared with exactly that hit frequency as result, is provided as "P". Probabilities lower then $1*10^{-9}$ can be considered as unreliable. The programs written in this thesis utilizing F90 are listed in Chapter 9, where Section 9.7 contains program kol.f90, 9.8 program program5mass.f90, 9.9 program bearbprogram5.f90, and 9.10 program refl.f90. Program kol.f90 converts molecules into a collection of features and a center of mass. Program bearbprogram4.f90 measures distances between features and compares them with intervals where the result is used to form a bit-string. Program program5mass.f90 compares bit-strings to determine a hit ratio (and some other outputs). Section 9.11 gives the definitions file for program kol.f90. The program will read this file to have its distances and properties set. Section 9.11 is separated into three parts, with markers at the beginning of each part that correlate to the table given in Chapter 4.2 entitled "Generation of the Virtual Library." All defined limits, ranges, distances and settings are given in Section 9.12. Chapter 9.13 lists the Help file "intervalspec", which is used by the program bearbprogram4.f90 to make bit-strings of distances and angles calculated from feature locations previously provided by program kol.f90. Chapter 9.15 provides as an example the analysis of ipratropbromid. It shows how rings can be detected via ring centers and then verified as rings. For the molecule ipratropbromid intermediate results are given generated by program kol.f90. Appendix B (Chapter 10) contains in Sections 10.1 and 10.2 the results of the structural feature calculations as obtained with the JavaScript program. Table 10.2 is analogous to Table 9.2. \bigskip {\bf 5.1 Results} \smallskip Information about biological similarity is reached via geometrical similarity. The existence of different functional groups in a given geometrical relationship, i.e. a pharmophore, can the be associated with biological activity. In this way, geometrical similarity leads directly to biological similarity. In general, a Tanimoto coefficient (Tc) above 0.85 for strucure,s which are compared in a 2D approach, does often indicate similarity in bioactivity. The Tc value however has a particular defficence in its dependence on molecular size. By sorting and listing of all feature pairs in form of a predetermined priority, after which only a number of pairs at the top of the list are counted (PEEL: prerequisite of edited and enriched list), all molecules above a certain size are represented by the same amount of bits so that the size effect is eliminated. Here, it is anticipated that in connection with the PEEL priority algorithm one can make use of measurements, retrieved by the earlier described method of bulk implying relationship dependence (BIRD) which at least gives two distances and one angle. The algorithm also uses multiple grouping (MG) to foresee different aspects of every feature. This increases the number of feature pairs, because one feature can be described as a member of several groups, which can of course lead to the risk that one places unwanted emphasis on certain features. To combine MG and PEEL can be particularly dangerous if the settings are not well chosen. A good example of how relationship in biological activity can be mirrored by geometrical similarity is seen for the compound pair bupivacaine and cocaine with a hit frequency (HitF) of 10 and a Tc of 0.33. It must be noted that bit-strings with fewer bits are generally related to each other by low Tc values. Using 20 1:s for each compound (PEEL 20), a Tc of 0.33 is high. It would be most effective if the comparison is carried out on special, parallel chips (using only boolean algebra) rather than on parallel CPU units. In this case, 3D-BIRD-PEEL-HitF would be a much better tool for similarity comparisons than 3D-BIRD-PEEL-Tc. With effective PEEL (where the compounds are large enough), every HitF is connected to a specific Tc. The information weight is identical. Another example of successfully determined biochemical similarity, is given for morphine and metadone with a HitF of 12. Also epinaphrine and dopamine are listed as similar. The nicotine geometries 37, 38, and 39 as well as the coniine geometries 52 and 53 must be described as being identical by the program. The nicotine geometries lead in the comparison only to 19 hits (i.e. 1:s), which does not speak for an effective PEEL. The analysis of big molecules seem to be more accurate than the evaluation of small molecules. Lofepramine and trimipramine, both tricyclic, antidepressive drugs, have as a pair a HitF of 8 and a Tc of 0.25. Benzatropine and bupivacaine, respective benzatropine and cocaine, lead to HitF of 12 and 14, respectively. This is in line with the biological activity of the compounds. Procaine is not identified as a cocaine analog, probably due to differences in size. \bigskip {\bf 5.2 Discussion} \smallskip Most of the compounds that are recognized to be similar by the algorithm are also confirmed by chemical judgment to be similar. This holds for the triazines in the test set as well as for structural pairs such as frontalin and exobrevicomin or myoinositol and $\beta$-D-galactase. Other results are more difficult to understand. Nicotine does not look like isoporopylammelide or ibuprofen. Muscarine, santene, and disulfirame also look different. It is probably reasonable to reserve the feature of carbon without hydrogens just for aliphatic carbons. This setting does even give a HitF of 2 for cocaine and procaine. Still, the similarity between these two compounds does appear most obvious when size dependent PEEL is not used. The pre-PEEL priority list can be set up in a way that feature relevance is included. For instance, rings can be weighed with a factor different from the factor for amides, a factor which is then multiplied into the product that gives the priority. It is interesting to note that metabolic aspects may be implemented by correct weights for functional groups like esters and amides. To make this possible, the mass point reference must probably be modified somehow. A better method is probably multiple booking with respect to expected metabolites. Then, the trick with different feature weights can be used exclusively to range functional groups according to their biochemical relevance. A quarteray amine is more important than a primary amine. A aromatic ring is more important than CH$_3$ and an acid more important than iodide. All these standards can be modified in view of special circumstances. There are no limitations for more complicated settings to manage PEEL so that for instance a functional group will be heavily weighted if another group is present in the molecule, or if it is attached to an aromatic ring. Some of these goals can also be reached by the introduction of additional structural features. It is obvious that descriptive methods that reduce the number of points in space and compensate this by an increasing number of features generally lead to better results. This may imply a heavier use of biosteric analogs, which have not been used in this work although a sample program is added to this work. In order to gain the advantage of such "cleanness" in a general fashion, electronegative centers can be described by the endpoints, like carbon chains are already. One example where this could be done is seen in the compound disulfirame. The two N atoms represent two obvious endpoints of electronegative centers. For small molecules, symmetry descriptors would be of value. On the other hand, small molecules are not especially interesting objects for virtual screening. They are not likely to function as leads for drugs that can lead to a patent. Extensions with regard to common features like azides, nitrogroups, groups that contain phosphorus, and all simple combinations of ketone-amine-ketone, amine-ketone-amine, diamides, diesters, etc. are also highly recommendable. \bigskip {\bf 5.3 Interpretation} \smallskip The program kol.f90 represents a carbon acid by the COOH carbon so that in this way both oxygen atoms are equal. Because of this, acids and acid anions can be treated in the same way. To support a consistent algorithm, esters and amides are also centered at the carbon position. Problems occur when constellations such as carbonyl-amine-carbonyl have to be interpreted. Correctly, this should be seen as an amide placed at the position of the N atom. Caffeine is a molecule where these problems occur. It is crucial for the correct modeling of rings that all distances that occur in the molecule are within the intervals which are set in the file "kolfil". The settings used seem to hinder the correct interpretation of molecules that contain imidazolidine-like rings. Too short distances could inaccurately lead to 4-membered ring features. Aromatic rings, which include an imino NH group, are interpreted as rings with an -N= group. Because H atoms are not considered, there is no way to distinguish between NH and N in an aromatic ring. All distances involved are equal. Complex ring systems like those in chlordecone and annonitine are not correctly described. The rings are here so distorted that the distances are outside the most preferable settings. This work has shown that conventional solutions based on a connectivity matrix are much more reliable than the solution used here. A connectivity matrix, used for bonds, does not exclude an algorithm that is based on sorting, for instance during energy minimization calculations. It allows H-bonds to be brought in as supporting information when other distances do not provide the complete picture. Rings can be localized with 100\% certainty, also when they include a large number of atoms. Then the statistics for secondary bond intervals in rings are not even necessary as supporting information. With a connection matrix available, it is also easy to transfer relative information in all directions when different subgroups are considered. \vfill\eject \bigskip \def\chapter{6. Conclusions and Outlook} \def\num{6.} \def\title{Conclusions and Outlook} {\kapitel} \noindent The following conclusions can be drawn from this work. {\noindent} 1) Secondary bond distances and sorting procedures can not work as a general alternative to connectivity tables. Sorting procedures can, however, be used as a complement to connectivity tables. {\noindent} 2) Comparisons based on bit-strings can be used to achieve useful information about structural and biochemical similarity of molecules. {\noindent} 3) 3D-BIRD-PEEL-HitF can be used as a standard to carry out these comparisons. The use of a Tanimoto coefficient does not lead to advantages. {\noindent} 4) For large molecules, the HitF can be used in combination with special memory chips to make parallel bit searches without parallel processors units possible. As discussed in Section 4.7, an efficient virtual screening process will be based on a combination of hardware and software devices. If every functional unit is physically located on a chip and serves as storage for one type of molecule, then a query can be sent to all functional units simultaneously thus leading to a shortening of turn around times. The details of such an approach have been described in this work (see 4.7). \bigskip \bigskip \vfill\eject \bigskip \def\chapter{7. Acknowledgments} \def\num{7.} \def\title{Acknowledgments} {\kapitel} \noindent The following persons have been of help for finishing this work. \noindent {\bf Dieter Cremer}, one of my supervisors, has helped me selecting the topic, finding the appropriate literature, and starting this work. He also helped me extensively with summarizing this work, correcting my drafts, and finalizing the thesis. \noindent {\bf Elfi Kraka}, my second supervisor, has answered my questions concerning the basic set up, discussing results, and supporting me with the programming and the documentation of results. She also has been helpful for the accessibility of the necessary computer equipment. \noindent {\bf J\"urgen Gr\"afenstein} has in detail and with great care answered my questions related to the computer system. He has also provided answers to many other technical questions. \noindent {\bf Mikael Filatov} has helped me with some programming related problems. \noindent {\bf Tell Tuttle} has answered several questions concerning Sybyl and Tex. \noindent I also want to thank everyone else in the Theoretical Chemistry group for providing a good working atmosphere. \vfill\eject \bigskip \def\chapter{8. References} \def\num{8.} \def\title{References} {\kapitel} \item{[1]} Kraka, E.; Cremer, D. {\it Molecular Modelling and Computer-assisted Drug Design}, {\it Lecture Series}. Department of Theoretical Chemistry, G\"oteborg, {\bf 2002}. \item{[2]} {\it Textbook of Drug Design and Discovery, 3.ed.}, Krogsgaard, P.; Liljefors, T.; Madsen, U. Eds., Taylor and Francis, London, {\bf 2002}. \item{[3]} {\it Guidebook on Molecular Modeling in Drug Design}, Cohen, N. C., Edt., Academic Press, New York, {\bf 1996}. \item{[4]} {\it Computer-Assisted Lead Finding and Optimization}, de Waterbeemd, H.; Testa, B.; Folkers, G. Eds., Wiley, New York, {\bf 1997}. \item{[5]} {\it Molecular Modeling and Prediction of Bioactivity}, Grundertofte, K.; Jorgensen, F.S., Eds., Kluwer Academic, New York, {\bf 2000}. \item{[6]} Boyd, D.B. in {\it Encyclopedia of Computational Chemistry}, Eds. Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Schreiner, P.R., Wiley, New York, {\bf 1998}. p. 795, and references cited therein. \item{[7]} {\it Molecular Modeling and Prediction of Bioactivity}, Gundertofte, K.; Jorgensen, F. S., Eds., Kluwer Academic/Publishing, New York {\bf 2000}. \item{[8]} W. P. Walters, M.T. Stahl, M.A. Murcko in {\it Encyclopedia of Computational Chemistry}, Eds. Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Schreiner, P.R., Wiley, New York, {\bf 1998}, p. 1225, and references cited therein. \item{[9]} Bajorath, J. {\it Virtual Screening in Drug Discovery: Methods, Expectations, and Reality}, Albany Molecular Research Inc, 2. University of Washington, USA, {\bf 2002}, p. 24. \item{[10]} Bjoraker, Blower, P.; J.; Fligner, M.; Verducci, J. {\it A new association coefficient for molecular dissimilarity} in {\it The Second Joint Sheffield Conference on Chemoinformatics, Sheffield}, England, {\bf 2001}. \item{[11]} Agrafiotis, D.K.; Xu, H. {\it Retrospect and prospect of Virtual Screening in Drug Discovery}, {\it Current Topics in Medical Chemistry}, {\bf 2002}, p. 1305. \item{[12]} Joseph - McCarthy, D. {\it An owerview of in silico design and screening}, {\it Toward efficient drug discovery}, Principal Scientist, Wyeth Research, USA, {\bf 2002}, p. 20. \item{[13]} Li, J.; Perkins, T.D.J.; Sykes, R.A.; Waszkowycz, B. {\it Large-Scale Virtual Screening for Discovering Leads in the Postgenomic Era}, {\bf 1999}. \item{[14]} Waszkowycz, B.; Perkins, T. D. J.; Sykes, R. A.; Li, J. {\it IBM Systems Journal} {\bf 2001}, {\it 40}, 360. \item{[[15]} Downs, G.M.; Willett, P. {\it Similarity Searching in Databases of Chemical Structures} in {\it Reviews in Computational Chemistry}, Edts. Boyd, D.B.; Lipkowitz, K.B. {\bf 1995}, {\it 7}, 1. \item{[16]} Good, A.C.; Mason, J.S. {\it Three-dimensional Structure-data base Searches} in {\it Reviews in Computational Chemistry}, Edts. Boyd, D.B.; Lipkowitz, K.B. {\bf 1995}, {\it 7}, p. 67. \item{[17]} Brustle, M.; Beck, B.; Schindler, T.; King, W.; Mitchell, T.; Clark, T., {\it J. Med. Chem.}, {\bf 2002}, {\it 45}, 3345. \item{[18]} Murcko, M.A.; Walters, A. W. P. {\it J. Med. Chem.}, {\bf 1998}, {\it 41}, 3314. \item{[19]} Karelson, M.; Lobanov, V.S., {\it Acc. Chem. Res.} {\bf 1996}, {\it 96}, 1027. \item{[20]} Arteca, G.A. in {\it Reviews in Computational Chemistry}, Edts. Boyd, D.B.; Lipkowitz, K.B. {\bf 1996}, {\it 9}, 191. % similarity \item{[21]} {\it Concepts and Application of Molecular Similarity}, Johnson, M. A.; Maggiorra, G. M., Eds., Wiley, New York, {\bf 1990}. \item{[22]} {\it Molecular Similarity in Drug Design}, Dean, P. M., Ed. Chapman and Hall, New York, {\bf 1995}. \item{[23]} Oprea, T.I.; Waller, C.L. in {\it Reviews in Computational Chemistry}, Edts. Boyd, D.B.; Lipkowitz, K.B. {\bf 1997}, {\it 11}, 127. \item{[24]} Kubinyi, H. in {\it Encyclopedia of Computational Chemistry}, Eds. Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Schreiner, P.R., Wiley, New York, {\bf 1998}, 2309, and references cited therein. \item{[25]} Hansch, C., {\it Acc. Chem. Res.}, {\bf 1993}, {\it 26} 147. % Pharmacophores \item{[26]} Milne, G. W. A. in {\it Encyclopedia of Computational Chemistry}, Eds. Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Schreiner, P.R., Wiley, New York, {\bf 1998}, 2046, and references cited therein. \item{[27]} Liljefors. T.; Petterson,I, in {\it Textbook of Drug Design and Discovery, 3.ed.}, Krogsgaard, P.; Liljefors, T.; Madsen, U. Eds., Taylor and Francis, London, {\bf 2002} , p. 86. %ComFA \item{[28]} Kubinyi, H. in {\it Encyclopedia of Computational Chemistry}, Eds. Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Schreiner, P.R., Wiley, New York, {\bf 1998}, 448, and references cited therein. \item{[29]} {\it Cambridge Crystallographic Data Center:}, {\it Acta Cryst.} {\bf 1979}, {\it B35}, 2331. %log p \item{[30]} {\it Quant. Struct. Relat}, {bf 1996}, {\it 15}, 403, {\it and references cited therein}. %PCA, PLS, binary QSAR \item{[31]} Jolliffe I.T., {\it Principal Component Analysis}, Springer Series in Statistics, {\bf 1986}. \item{[32]} Hansch, C.; Leo, A. {\it Exploring QSAR: Fundamentals and Applications in Chemistry and Biology}, ACS Professional Reference Book, American Chemical Society, Washington, DC, {\bf 1995}. \item{[33]} Labute, P., {\it Binary QSAR: A new method for the determination of quantitative structure activity relationships}â IUPAC. Symp. Biocomput., {\bf 1986}, {\it 7}, 444. %Chemometrics \item{[34]} Otto, M.; {\it Chemometrics}, Wiley-VCH, New York, 1999. %Surfnet \item{[35]} Laskowski, R. A., {\it SURFNET: A program for visualizing molecular surfaces, cavities and intermolecular interactions}, {\it J. Mol. Graph.}, {\bf 1995}, {\it 13}, 323-330. \item{[36]} Barnard, J.M.; Downs, G.M.; Willett, P. {\it Chemical similarity searching} in {\it J. Chem. Inf. Comput. Sci.}, {\bf 1998}, {\it 38}, 983. %more Pharmacophore \item{[37]} Leach, A. R. {\it Molecular Modelling}, Prentise Hall, New York, 1996, chapter 10, p 542. %electrotopological maps \item{[38]} Mezey, P. G. {\it Shape in Chemistry}, VCH Publishers, New York, {\bf 1993}. %fingerprints \item{[39]} Gray, N.A.B., {\it Computer-Assisted Structure Elucidation}, Wiley, New York, {\bf 1986}. \item{[40]} Barnard, J.M.; Downs, G.M.; Willett, P. {\it Chemical similarity searching} in {\it J. Chem. Inf. Comput. Sci.}, {\bf 1998}, {\it 38}, 983. \item{[41]} K\"obler, J.; Sch\"oning, U.; Toran, J., {\it The Graph Isomorphism Problem: Its Structural Complexity}, Birkhauser Verlag, Boston, {\bf 1993}. %Bit string based similarity \item{[42]} {\it J. Chem. Inf. Comput. Sci.}, {\bf 1998}, {\it 38}, 379. \item{[43]} {\it Molecular Similarity in Drug Design}, Dean, P. M. Ed., Chapman and Hall, London 1995. %Tanimoto \item{[44]} {\it see for example,} Burden, F. {\it J. Chem. Inf. Comput. Sci. 29}, {\bf 1989}, 225. %molecular diversity \item{[45]} {\it Molecular Diversity}, Roy, K. Special Ed., Vol.8, Issue 4, Kluwer, New York, {\bf 2004}. %Conolly \item{[46]} Brickmann, J.; Exner, T.; Keil, M.; Marh\"ofer, R.; Moeckel, G. in {\it Encyclopedia of Computational Chemistry}, Eds. Allinger, N.L.; Clark, T.; Gasteiger, J.; Kollman, P.A.; Schaefer, H.F.; Schreiner, P.R., Wiley, New York, {\bf 1998}, 1648, and references cited therein. %fuzzy searches \item{[47]} Tanaka, k.; Niimura, T. {\it An Introduction to Fuzzy Logic for Practical Applications}, Prentise Hall, New York, 2003. %Neural networks \item{[48]} Zupan, J.; Gasteiger, J. {\it Neural Networks for Chemists, an Introduction}, VCH, Weinheim, {\bf 1993}. %SYBYL \item{[49]} SYBYL Molecular Modelling Package, Version 6.2 and 6.22, Tripos Inc., St. Louis, USA, {\bf 2004}. %Ball and Stick \item{[50]} {\it Ball and Stick program, Version 3.7}, M\"uller, N., Linz, Austria, {\bf 1996}. \vfill\eject \bigskip \def\chapter{9. Appendix A} \headline={\vbox{ \line{\strut \hss\ninerm\chapter\hss} \hrule} \hss} \def\num{9.} \def\title{Appendix} {\kapitel} \bigskip In Appendix A, most important results obtained in this work are listed (Sections 9.1 to 9.6). Also listed are the FTN90 programs, which were written for this work (Sedctions 9.7 to 9.15). In Section 9.1 containing Table 9.1, important results of the similarity comparison are given for a set of molecules where the coincidence of structural features is set to a limit of max. 20 features. The number of coincidences between each pair of bit-strings representing called "hits" and the Tanimoto Coefficient, Tc (still based on max. 20 1:s) is listed. Molecules with long names have been abbreviated to structure indices. Sections 9.2 to 9.5 contain Tables 9.2 - 9.5, which give the results of similarity comparisons for increasing numbers of structural features considered in the comparison: Table 9.2: max. 10, Table 9.3: max. 20; Table 9.4: max. 30; 9.5: max. 1000. The probabilities P for all coincidences are also listed in these tables. Probabilities below $10^{-8}$ are not relevant except as a low marker reference because of the used algorithm. Note that a higher Tc sometimes can correlate to a higher P. The Tanimoto similarity measure "boosts" big molecules. Also, a relatively low coincidence rating can depend on small molecules in the pair (with fewer features than the max. limit allows). Only similarities with a Tc value $>$ 0.7 are listed in Tables 9.1 to 9.5. \vfill\eject \hoffset -0.6 truecm \noindent {\bf 9.1 Table 9.1} \noindent \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr {\sf Names} & {\sf L. Str.1} & {\sf L. Str.2} & {\sf Hits} & {\sf Tc} \cr &&&&\cr \noalign{\hrule} &&&&\cr \vbox{ \hbox{{\sf bensatropin}} \hbox{{\sf bupivakain}} } & {\bildett} & {\bildtre} & 10 & 0.33 \cr \vbox{ \hbox{{\sf bensatropin}} \hbox{{\sf kokain}} } & {\bildett} & {\bildatta} & 12 & 0.43 \cr \vbox{ \hbox{{\sf bupivakain}} \hbox{{\sf kokain}} } & {\bildtre} & {\bildatta} & 10 & 0.33 \cr \vbox{ \hbox{{\sf bupivakain}} \hbox{{\sf lofepramin}} } & {\bildtre} & {\bildtio} & 8 & 0.25 \cr \vbox{ \hbox{{\sf structure 4}} \hbox{{\sf structure 27}} } & {\bildfyra} & {\bildtjugosju} & 12 & 0.43 \cr \vbox{ \hbox{{\sf structure 4}} \hbox{{\sf structure 28}} } & {\bildfyra} & {\bildtjugoatta} & 12 & 0.43 \cr \vbox{ \hbox{{\sf structure 4}} \hbox{{\sf R-Suedenol}} } & {\bildfyra} & {\bildtrettiofyra} & 6 & 0.18 \cr \vbox{ \hbox{{\sf structure 4}} \hbox{{\sf Pentachloroph.}} } & {\bildfyra} & {\bildtrettiosex} & 6 & 0.18 \cr \vbox{ \hbox{{\sf structure 7}} \hbox{{\sf structure 27}} } & {\bildsju} & {\bildtjugosju} & 9 & 0.29 \cr \vbox{ \hbox{{\sf structure 7}} \hbox{{\sf structure 28}} } & {\bildsju} & {\bildtjugoatta} & 8 & 0.25 \cr &&&&\cr\noalign{\hrule}} \smallskip \vfill\eject \noindent \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr {\sf Names} & {\sf L. Str.1} & {\sf L. Str.2} & {\sf Hits} & {\sf Tc} \cr &&&&\cr \noalign{\hrule} \vbox{ \hbox{{\sf kokain}} \hbox{{\sf simanneal}} } & {\bildatta} & {\bildtjugoett} & 8 & 0.25 \cr \vbox{ \hbox{{\sf lofepramin}} \hbox{{\sf trimipramin}} } & {\bildtio} & {\bildtjugofyra} & 8 & 0.25 \cr \vbox{ \hbox{{\sf metadon}} \hbox{{\sf morfin}} } & {\bildfjorton} & {\bildfemton} & 12 & 0.43 \cr \vbox{ \hbox{{\sf metadon}} \hbox{{\sf ibuprofen}} } & {\bildfjorton} & {\bildfyrtiofem} & 9 & 0.29 \cr \vbox{ \hbox{{\sf morfin}} \hbox{{\sf simanneal}} } & {\bildfemton} & {\bildtjugoett} & 6 & 0.18 \cr \vbox{ \hbox{{\sf Myo-inositol}} \hbox{{\sf Dopamine}} } & {\bildfyrtio} & {\bildfyrtionio} & 6 & 0.18 \cr \vbox{ \hbox{{\sf atrazine}} \hbox{{\sf ibuprofen}} } & {\bildarton} & {\bildfyrtiofem} & 1 & 0.33 \cr \vbox{ \hbox{{\sf Myo-inositol}} \hbox{{\sf Beta-D-gal}} } & {\bildfyrtio} & {\bildfemtiofem} & 14 & 0.54 \cr \vbox{ \hbox{{\sf Frontalin}} \hbox{{\sf Exo-B.comin}} } & {\bildfyrtiosex} & {\bildfyrtiosju} & 9 & 0.29 \cr &&&&\cr\noalign{\hrule}} \smallskip \vfill\eject \hoffset 0 truecm \noindent \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr {\sf Names} & {\sf L. Str.1} & {\sf L. Str.2} & {\sf Hits} & {\sf Tc} \cr &&&&\cr \noalign{\hrule} &&&&\cr \vbox{ \hbox{{\sf Sp.dioxaundec.}} \hbox{{\sf Frontalin}} } & {\bildtjugonio} & {\bildfyrtiosex} & 8 & 0.26 \cr \vbox{ \hbox{{\sf Coniine}} \hbox{{\sf Coniine'}} } & {\bildfemtiotva} & {\bildfemtiotva} & 5 & 1.0 \cr \vbox{ \hbox{{\sf Epinaphrine}} \hbox{{\sf Dopamine}} } & {\bildfyrtioatta} & {\bildfyrtionio} & 9 & 0.29 \cr \vbox{ \hbox{{\sf structure 27}} \hbox{{\sf Epinaphrine}} } & {\bildtjugosju} & {\bildfyrtioatta} & 9 & 0.29 \cr \vbox{ \hbox{{\sf Dopamine}} \hbox{{\sf Beta-D-gal}} } & {\bildfyrtionio} & {\bildfemtiofem} & 6 & 0.18 \cr \vbox{ \hbox{{\sf Sp.dioxaundec.}} \hbox{{\sf Frontalin}} } & {\bildtjugonio} & {\bildfyrtiosex} & 8 & 0.26 \cr \vbox{ \hbox{{\sf Sp.dioxaundec.}} \hbox{{\sf Exo-brevicomin}} } & {\bildtjugonio} & {\bildfyrtiosju} & 8 & 0.26 \cr \vbox{ \hbox{{\sf Santene}} \hbox{{\sf R-sulcatol}} } & {\bildtrettio} & {\bildtrettiotva} & 6 & 0.18 \cr \vbox{ \hbox{{\sf Santene}} \hbox{{\sf Mescaline}} } & {\bildtrettio} & {\bildfyrtioett} & 6 & 0.18 \cr \vbox{ \hbox{{\sf Santene}} \hbox{{\sf I.prop.ammelide}} } & {\bildtrettio} & {\bildfyrtiofyra} & 6 & 0.18 \cr &&&&\cr\noalign{\hrule}} \smallskip \vfill\eject \noindent \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr {\sf Names} & {\sf L. Str.1} & {\sf L. Str.2} & {\sf Hits} & {\sf Tc} \cr &&&&\cr \noalign{\hrule} &&&&\cr \vbox{ \hbox{{\sf S-6-Methyl}} \hbox{{\sf Ibuprofen}} } & {\bildtrettioett} & {\bildfyrtiofem} & 5 & 0.24 \cr \vbox{ \hbox{{\sf structure 27}} \hbox{{\sf R-suedenol}} } & {\bildtjugosju} & {\bildtrettiofyra} & 14 & 0.54 \cr \vbox{ \hbox{{\sf 2-hydroxyglutarate}} \hbox{{\sf D-3-hydroxyproline}} } & {\bildfem} & {\bildfemtio} & 3 & 0.33 \cr \vbox{ \hbox{{\sf Nicotine}} \hbox{{\sf Metadon}} } & {\bildtrettiosju} & {\bildfjorton} & 6 & 0.22 \cr \vbox{ \hbox{{\sf Nicotine}} \hbox{{\sf Nicotine'}} } & {\bildtrettiosju} & {\bildtrettiosju} & 13 & 1.0 \cr \vbox{ \hbox{{\sf Nicotine}} \hbox{{\sf Nicotine''}} } & {\bildtrettiosju} & {\bildtrettiosju} & 13 & 1.0 \cr \vbox{ \hbox{{\sf Nicotine}} \hbox{{\sf Ibuprofen}} } & {\bildtrettiosju} & {\bildfyrtiofem} & 6 & 0.22 \cr &&&&\cr\noalign{\hrule}} \smallskip \vfill\eject \noindent {\bf 9.2: Table 9.2} { \centerline{ Comp. Limit: 10 features}} \noindent The average N of hits is: 0.298051953 \smallskip \noindent \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr Mol. 1 & Mol.2 & hits & Tc & P \cr &&&&\cr \noalign{\hrule} &&&&\cr Nicotine &Nicotine2 & 10 & 1.000 & 1.66E-09\cr Nicotine &nicotine & 10 & 1.000 & 1.66E-09\cr Nicotine2 &nicotine & 10 & 1.000 & 1.66E-09\cr Coniine &coniine & 5 & 1.000 & 1.76E-09\cr Frontalin &exo-Brevicomin & 7 & 0.538 & 1.34E-09\cr bensatropin &metadon & 6 & 0.429 & 1.01E-09\cr 2-hydroxyglutar &D-3-hydroxyprol & 3 & 0.333 & 8.92E-08\cr lofepramin &trimipramin & 5 & 0.333 & 1.68E-09\cr 2,4-dihydroxy-6 &Epinaphrine & 5 & 0.333 & 1.68E-09\cr myo-inositol &Dopamine & 5 & 0.333 & 1.68E-09\cr myo-inositol &beta-D-Gal & 5 & 0.333 & 1.68E-09\cr bensatropin &trimipramin & 5 & 0.333 & 1.68E-09\cr 2-chloro-4-hydr &Pentachlorophen & 4 & 0.250 & 5.16E-08\cr 2-hydroxy-4,6-d &isopropylammeli & 4 & 0.250 & 5.16E-08\cr lofepramin &metadon & 4 & 0.250 & 5.16E-08\cr bupivakain &kokain & 4 & 0.250 & 5.16E-08\cr metadon &simanneal & 4 & 0.250 & 5.16E-08\cr metadon &trimipramin & 4 & 0.250 & 5.16E-08\cr morfin &simanneal & 4 & 0.250 & 5.16E-08\cr 2,4-dihydroxy-6 &2-chloro-4,6-di & 4 & 0.250 & 5.16E-08\cr 2,4-dihydroxy-6 &m-Cresol & 4 & 0.250 & 5.16E-08\cr 2-chloro-4,6-di &m-Cresol & 4 & 0.250 & 5.16E-08\cr 2-chloro-4,6-di &Epinaphrine & 4 & 0.250 & 5.16E-08\cr spirodioxaundec &exo-Brevicomin & 4 & 0.250 & 5.16E-08\cr santene &R-Sulcatol & 4 & 0.250 & 5.16E-08\cr Pentachlorophen &myo-inositol & 4 & 0.250 & 5.16E-08\cr bensatropin &lofepramin & 4 & 0.250 & 5.16E-08\cr bensatropin &morfin & 4 & 0.250 & 5.16E-08\cr myo-inositol &Epinaphrine & 4 & 0.250 & 5.16E-08\cr &&&&\cr\noalign{\hrule}}}} \vfill\eject \noindent Comparision {\it cont.} \smallskip \noindent \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr Mol. 1 & Mol.2 & hits & Tc & P \cr &&&&\cr \noalign{\hrule} &&&&\cr bupivakain &metadon & 4 & 0.250 & 5.16E-08\cr Mescaline &Disulfiram & 4 & 0.250 & 5.16E-08\cr m-Cresol &Epinaphrine & 4 & 0.250 & 5.16E-08\cr 2-chloro-4-hydr &2,4-dihydroxy-6 & 4 & 0.250 & 5.16E-08\cr Epinaphrine &Dopamine & 4 & 0.250 & 5.16E-08\cr Epinaphrine &beta-D-Gal & 4 & 0.250 & 5.16E-08\cr bensatropin &simanneal & 4 & 0.250 & 5.16E-08\cr S-6-Methyl &Ibuprofen & 3 & 0.231 & 2.52E-06\cr 4-Methylheptan- &S-6-Methyl & 2 & 0.200 & 1.41E-04\cr 2-chloro-4-hydr &2-chloroethanol & 2 & 0.200 & 2.84E-05\cr 2-chloroethanol &Pentachlorophen & 2 & 0.200 & 2.84E-05\cr Amphetamine &ar0016 & 3 & 0.200 & 7.34E-06\cr budesonid &atrazine & 3 & 0.176 & 1.49E-05\cr lofepramin &noskapin & 3 & 0.176 & 1.49E-05\cr Pentachlorophen &Dopamine & 3 & 0.176 & 1.49E-05\cr bupivakain &lofepramin & 3 & 0.176 & 1.49E-05\cr budesonid &noskapin & 3 & 0.176 & 1.49E-05\cr noskapin &trimipramin & 3 & 0.176 & 1.49E-05\cr metadon &morfin & 3 & 0.176 & 1.49E-05\cr 2-chloro-4-hydr &Epinaphrine & 3 & 0.176 & 1.49E-05\cr kokain &lofepramin & 3 & 0.176 & 1.49E-05\cr &&&&\cr\noalign{\hrule}}}} \smallskip \noindent Comp. Limit: limited number of similarities (corresponding to "1" in the bitstring. The similarities are listed in the bitstring according to priorities and Comp. Limit 10 means that the 10 highest similarity features are just considered. Average N is the average HitF for all pairs of molecules in the comparison. \vfill\eject \noindent {\bf 9.3: Table 9.3} { \centerline{ Comp. Limit: 20 features}} \noindent The average N of hits is: 0.836363614 \smallskip \noindent \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr Mol. 1 & Mol.2 & hits & Tc & P \cr &&&&\cr \noalign{\hrule} &&&&\cr Nicotine2 &nicotine & 20 & 1.000 & 1.10E-09\cr Coniine &coniine & 5 & 1.000 & 1.76E-09\cr Nicotine &Nicotine2 & 18 & 0.818 & 1.21E-09\cr Nicotine &nicotine & 18 & 0.818 & 1.21E-09\cr 2-chloro-4-hydr &2,4-dihydroxy-6 & 12 & 0.429 & 1.02E-09\cr 2-chloro-4-hydr &2-chloro-4,6-di & 12 & 0.429 & 1.02E-09\cr myo-inositol &beta-D-Gal & 12 & 0.429 & 1.02E-09\cr Frontalin &exo-Brevicomin & 12 & 0.429 & 1.02E-09\cr bensatropin &kokain & 12 & 0.429 & 1.02E-09\cr 2-hydroxyglutar &D-3-hydroxyprol & 3 & 0.333 & 8.92E-08\cr metadon &Nicotine & 10 & 0.333 & 1.56E-09\cr metadon &Nicotine2 & 10 & 0.333 & 1.56E-09\cr metadon &nicotine & 10 & 0.333 & 1.56E-09\cr bensatropin &bupivakain & 10 & 0.333 & 1.56E-09\cr bupivakain &kokain & 10 & 0.333 & 1.56E-09\cr 2-hydroxy-4,6-d &2,4-dihydroxy-6 & 9 & 0.290 & 1.76E-09\cr metadon &morfin & 9 & 0.290 & 1.76E-09\cr 2,4-dihydroxy-6 &Epinaphrine & 9 & 0.290 & 1.76E-09\cr Epinaphrine &Dopamine & 9 & 0.290 & 1.76E-09\cr spirodioxaundec &Frontalin & 8 & 0.258 & 1.82E-09\cr spirodioxaundec &exo-Brevicomin & 8 & 0.258 & 1.82E-09\cr 2-hydroxy-4,6-d &2-chloro-4,6-di & 8 & 0.250 & 1.51E-09\cr kokain &simanneal & 8 & 0.250 & 1.51E-09\cr lofepramin &trimipramin & 8 & 0.250 & 1.51E-09\cr metadon &Ibuprofen & 8 & 0.250 & 1.51E-09\cr morfin &simanneal & 8 & 0.250 & 1.51E-09\cr bupivakain &metadon & 8 & 0.250 & 1.51E-09\cr bupivakain &lofepramin & 8 & 0.250 & 1.51E-09\cr lofepramin &terfenadin & 7 & 0.212 & 1.95E-09\cr &&&&\cr\noalign{\hrule}}}} \vfill\eject \noindent Comparision {\it cont.} \smallskip \noindent \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr Mol. 1 & Mol.2 & hits & Tc & P \cr &&&&\cr \noalign{\hrule} &&&&\cr metadon &trimipramin & 7 & 0.212 & 1.95E-09\cr lofepramin &oxotremorin & 7 & 0.212 & 1.95E-09\cr bensatropin &simanneal & 7 & 0.212 & 1.95E-09\cr Nicotine &Ibuprofen & 7 & 0.212 & 1.95E-09\cr Nicotine2 &Ibuprofen & 7 & 0.212 & 1.95E-09\cr nicotine &Ibuprofen & 7 & 0.212 & 1.95E-09\cr 2-chloro-4-hydr &Epinaphrine & 7 & 0.212 & 1.95E-09\cr 4-Methylheptan- &S-6-Methyl & 2 & 0.200 & 1.41E-04\cr Amphetamine &ar0016 & 3 & 0.200 & 7.34E-06\cr oxotremorin &Coniine & 4 & 0.190 & 5.73E-08\cr oxotremorin &coniine & 4 & 0.190 & 5.73E-08\cr Benalcohol &2,4-dihydroxy-6 & 4 & 0.190 & 5.73E-08\cr Benzaldehyde &Piperonal & 4 & 0.190 & 5.73E-08\cr 2-chloro-4-hydr &Benalcohol & 4 & 0.190 & 5.73E-08\cr 2,4-dihydroxy-6 &R-Seudenol & 6 & 0.182 & 1.34E-09\cr 2-chloro-4-hydr &R-Seudenol & 6 & 0.182 & 1.34E-09\cr S-6-Methyl &Ibuprofen & 4 & 0.182 & 8.52E-08\cr R-Seudenol &m-Cresol & 5 & 0.179 & 3.64E-08\cr 2-chloro-4-hydr &Pentachlorophen & 6 & 0.176 & 1.91E-09\cr kokain &lofepramin & 6 & 0.176 & 1.91E-09\cr noskapin &trimipramin & 6 & 0.176 & 1.91E-09\cr santene &R-Sulcatol & 6 & 0.176 & 1.91E-09\cr santene &Mescaline & 6 & 0.176 & 1.91E-09\cr santene &isopropylammeli & 6 & 0.176 & 1.91E-09\cr 2,4-dihydroxy-6 &2-chloro-4,6-di & 6 & 0.176 & 1.91E-09\cr metadon &isopropylammeli & 6 & 0.176 & 1.91E-09\cr bensatropin &lofepramin & 6 & 0.176 & 1.91E-09\cr bensatropin &metadon & 6 & 0.176 & 1.91E-09\cr kokain &metadon & 6 & 0.176 & 1.91E-09\cr atrazine &Ibuprofen & 6 & 0.176 & 1.91E-09\cr &&&&\cr\noalign{\hrule}}}} \vfill\eject \noindent Comparision {\it cont.} \smallskip \noindent \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr Mol. 1 & Mol.2 & hits & Tc & P \cr &&&&\cr \noalign{\hrule} &&&&\cr bupivakain &Nicotine & 6 & 0.176 & 1.91E-09\cr bupivakain &Nicotine2 & 6 & 0.176 & 1.91E-09\cr myo-inositol &Dopamine & 6 & 0.176 & 1.91E-09\cr budesonid &noskapin & 6 & 0.176 & 1.91E-09\cr bensatropin &morfin & 6 & 0.176 & 1.91E-09\cr bupivakain &nicotine & 6 & 0.176 & 1.91E-09\cr Epinaphrine &beta-D-Gal & 6 & 0.176 & 1.91E-09\cr Dopamine &beta-D-Gal & 6 & 0.176 & 1.91E-09\cr lofepramin &simanneal & 6 & 0.176 & 1.91E-09\cr &&&&\cr\noalign{\hrule}}}} \smallskip \noindent Comp. Limit: limited number of similarities (corresponding to "1" in the bitstring. The similarities are listed in the bitstring according to priorities and Comp. Limit 20 means that the 20 highest similarity features are just considered. Average N is the average HitF for all pairs of molecules in the comparison. \vfill\eject \noindent {\bf 9.4: Table 9.4} { \centerline{ Comp. Limit: 30 features}} \noindent The average N of hits is: 1.41168833 \smallskip \noindent \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr Mol. 1 & Mol.2 & hits & Tc & P \cr &&&&\cr \noalign{\hrule} &&&&\cr Coniine &coniine & 5 & 1.000 & 1.76E-09\cr Nicotine2 &nicotine & 24 & 0.857 & 1.58E-09\cr Nicotine &Nicotine2 & 22 & 0.733 & 1.11E-09\cr Nicotine &nicotine & 22 & 0.733 & 1.11E-09\cr 2-chloro-4-hydr &2-chloro-4,6-di & 21 & 0.538 & 1.17E-09\cr bensatropin &kokain & 18 & 0.429 & 1.69E-09\cr bensatropin &bupivakain & 18 & 0.429 & 1.69E-09\cr myo-inositol &beta-D-Gal & 16 & 0.421 & 1.55E-09\cr 2-chloro-4-hydr &2,4-dihydroxy-6 & 17 & 0.395 & 1.22E-09\cr Epinaphrine &Dopamine & 16 & 0.390 & 1.06E-09\cr Frontalin &exo-Brevicomin & 16 & 0.364 & 1.44E-09\cr 2-hydroxyglutar &D-3-hydroxyprol & 3 & 0.333 & 8.92E-08\cr metadon &Nicotine & 14 & 0.333 & 1.22E-09\cr metadon &Nicotine2 & 14 & 0.333 & 1.22E-09\cr metadon &nicotine & 14 & 0.333 & 1.22E-09\cr metadon &trimipramin & 14 & 0.304 & 1.11E-09\cr bupivakain &trimipramin & 14 & 0.304 & 1.11E-09\cr bupivakain &metadon & 14 & 0.304 & 1.11E-09\cr santene &R-Sulcatol & 11 & 0.282 & 1.25E-09\cr 2-hydroxy-4,6-d &2-chloro-4,6-di & 13 & 0.277 & 1.45E-09\cr meklozin &terfenadin & 13 & 0.277 & 1.45E-09\cr 2-hydroxy-4,6-d &2,4-dihydroxy-6 & 13 & 0.277 & 1.45E-09\cr spirodioxaundec &exo-Brevicomin & 10 & 0.256 & 1.89E-09\cr lofepramin &meklozin & 12 & 0.250 & 1.58E-09\cr lofepramin &trimipramin & 12 & 0.250 & 1.58E-09\cr metadon &morfin & 12 & 0.250 & 1.58E-09\cr 2,4-dihydroxy-6 &Epinaphrine & 12 & 0.250 & 1.58E-09\cr bensatropin &metadon & 12 & 0.250 & 1.58E-09\cr bupivakain &kokain & 12 & 0.250 & 1.58E-09\cr &&&&\cr\noalign{\hrule}}}} \vfill\eject \noindent Comparision {\it cont.} \smallskip \noindent \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr Mol. 1 & Mol.2 & hits & Tc & P \cr &&&&\cr \noalign{\hrule} &&&&\cr bupivakain &lofepramin & 12 & 0.250 & 1.58E-09\cr Nicotine &Ibuprofen & 10 & 0.233 & 1.81E-09\cr Nicotine2 &Ibuprofen & 10 & 0.233 & 1.81E-09\cr nicotine &Ibuprofen & 10 & 0.233 & 1.81E-09\cr bensatropin &trimipramin & 11 & 0.224 & 1.42E-09\cr 2,4-dihydroxy-6 &2-chloro-4,6-di & 11 & 0.224 & 1.42E-09\cr santene &Frontalin & 11 & 0.224 & 1.42E-09\cr 2-chloro-4-hydr &2-hydroxy-4,6-d & 11 & 0.224 & 1.42E-09\cr 2-chloro-4-hydr &Epinaphrine & 11 & 0.224 & 1.42E-09\cr 2,4-dihydroxy-6 &m-Cresol & 8 & 0.222 & 1.68E-09\cr metadon &Ibuprofen & 10 & 0.213 & 1.23E-09\cr Amphetamine &ar0016 & 3 & 0.200 & 7.34E-06\cr kokain &metadon & 10 & 0.200 & 1.06E-09\cr morfin &simanneal & 10 & 0.200 & 1.06E-09\cr bensatropin &lofepramin & 10 & 0.200 & 1.06E-09\cr kokain &lofepramin & 10 & 0.200 & 1.06E-09\cr 2-chloro-4-hydr &Pentachlorophen & 10 & 0.200 & 1.06E-09\cr 4-Methylheptan- &S-6-Methyl & 2 & 0.200 & 1.41E-04\cr morfin &Epinaphrine & 10 & 0.200 & 1.06E-09\cr spirodioxaundec &Frontalin & 8 & 0.195 & 1.24E-09\cr bupivakain &nicotine & 9 & 0.191 & 1.19E-09\cr bupivakain &Nicotine2 & 9 & 0.191 & 1.19E-09\cr bupivakain &Nicotine & 9 & 0.191 & 1.19E-09\cr atrazine &Ibuprofen & 9 & 0.188 & 1.77E-09\cr S-6-Methyl &Ibuprofen & 5 & 0.179 & 1.61E-09\cr R-Seudenol &m-Cresol & 5 & 0.179 & 3.64E-08\cr Mescaline &Frontalin & 9 & 0.176 & 1.30E-09\cr kokain &trimipramin & 9 & 0.176 & 1.30E-09\cr metadon &simanneal & 9 & 0.176 & 1.30E-09\cr &&&&\cr\noalign{\hrule}}}} \smallskip \noindent Comp. Limit: limited number of similarities (corresponding to "1" in the bitstring. The similarities are listed in the bitstring according to priorities and Comp. Limit 30 means that the 30 highest similarity features are just considered. Average N is the average HitF for all pairs of molecules in the comparison. \vfill\eject \noindent {\bf 9.5: Table 9.5} { \centerline{ Comp. Limit: 1000 features}} \noindent The average N of hits is: 7.13961029 \smallskip \noindent \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr Mol. 1 & Mol.2 & hits & Tc & P \cr &&&&\cr \noalign{\hrule} &&&&\cr Coniine &coniine & 5 & 1.000 & 1.76E-09\cr Nicotine2 &nicotine & 24 & 0.857 & 1.58E-09\cr Nicotine &Nicotine2 & 22 & 0.733 & 1.11E-09\cr Nicotine &nicotine & 22 & 0.733 & 1.11E-09\cr 2-chloro-4-hydr &2-chloro-4,6-di & 50 & 0.641 & 1.82E-09\cr 2-chloro-4-hydr &2,4-dihydroxy-6 & 41 & 0.532 & 1.07E-09\cr 2-hydroxy-4,6-d &2,4-dihydroxy-6 & 35 & 0.479 & 1.74E-09\cr Frontalin &exo-Brevicomin & 35 & 0.438 & 1.30E-09\cr 2-chloro-4-hydr &Pentachlorophen & 53 & 0.434 & 1.97E-09\cr meklozin &terfenadin & 93 & 0.429 & 1.66E-09\cr myo-inositol &beta-D-Gal & 16 & 0.421 & 1.55E-09\cr bensatropin &metadon & 52 & 0.419 & 1.22E-09\cr kokain &simanneal & 55 & 0.414 & 1.48E-09\cr 2-chloro-4-hydr &2-hydroxy-4,6-d & 34 & 0.405 & 1.11E-09\cr 2-hydroxy-4,6-d &2-chloro-4,6-di & 34 & 0.405 & 1.11E-09\cr bensatropin &kokain & 52 & 0.385 & 1.82E-09\cr bupivakain &metadon & 38 & 0.373 & 1.34E-09\cr metadon &trimipramin & 48 & 0.369 & 1.93E-09\cr santene &exo-Brevicomin & 29 & 0.341 & 1.04E-09\cr 2,4-dihydroxy-6 &2-chloro-4,6-di & 30 & 0.341 & 1.08E-09\cr lofepramin &meklozin & 80 & 0.340 & 1.20E-09\cr Epinaphrine &Dopamine & 18 & 0.340 & 1.01E-09\cr 2-hydroxyglutar &D-3-hydroxyprol & 3 & 0.333 & 8.92E-08\cr metadon &Nicotine & 25 & 0.325 & 1.50E-09\cr bupivakain &kokain & 37 & 0.325 & 1.56E-09\cr kokain &trimipramin & 46 & 0.322 & 1.62E-09\cr bensatropin &trimipramin & 48 & 0.312 & 1.24E-09\cr bupivakain &trimipramin & 39 & 0.307 & 1.48E-09\cr kokain &metadon & 38 & 0.304 & 1.05E-09\cr &&&&\cr\noalign{\hrule}}}} \vfill\eject \noindent Comparision {\it cont.} \smallskip \noindent \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr Mol. 1 & Mol.2 & hits & Tc & P \cr &&&&\cr \noalign{\hrule} &&&&\cr bensatropin &bupivakain & 38 & 0.302 & 1.45E-09\cr budesonid &morfin &114 & 0.300 & 1.01E-09\cr 2,4-dihydroxy-6 &Pentachlorophen & 38 & 0.299 & 1.13E-09\cr bensatropin &meklozin & 57 & 0.298 & 1.06E-09\cr budesonid &tiazotienol & 92 & 0.298 & 1.38E-09\cr meklozin &metadon & 51 & 0.295 & 1.63E-09\cr metadon &Nicotine2 & 23 & 0.291 & 1.21E-09\cr Mescaline &Frontalin & 31 & 0.290 & 1.50E-09\cr 2,4-dihydroxy-6 &Epinaphrine & 22 & 0.289 & 1.19E-09\cr 2-chloro-4,6-di &Pentachlorophen & 39 & 0.287 & 1.20E-09\cr atrazine &isopropylammeli & 40 & 0.286 & 1.76E-09\cr lofepramin &terfenadin & 73 & 0.285 & 1.11E-09\cr budesonid &noskapin &138 & 0.279 & 1.90E-09\cr lofepramin &trimipramin & 58 & 0.275 & 1.54E-09\cr bupivakain &simanneal & 35 & 0.269 & 1.33E-09\cr santene &Frontalin & 26 & 0.263 & 1.41E-09\cr lofepramin &noskapin &110 & 0.262 & 1.57E-09\cr metadon &nicotine & 21 & 0.259 & 1.82E-09\cr meklozin &trimipramin & 50 & 0.250 & 1.65E-09\cr bupivakain &Nicotine & 18 & 0.250 & 1.06E-09\cr bupivakain &nicotine & 18 & 0.250 & 1.06E-09\cr bensatropin &lofepramin & 53 & 0.248 & 1.00E-09\cr bensatropin &terfenadin & 52 & 0.248 & 1.32E-09\cr metadon &simanneal & 35 & 0.246 & 1.59E-09\cr 2-chloro-4-hydr &Epinaphrine & 21 & 0.241 & 1.99E-09\cr morfin &noskapin &113 & 0.238 & 1.03E-09\cr 2-hydroxy-4,6-d &isopropylammeli & 25 & 0.236 & 1.75E-09\cr bensatropin &simanneal & 38 & 0.233 & 1.29E-09\cr bupivakain &Nicotine2 & 17 & 0.233 & 1.21E-09\cr Nicotine &Ibuprofen & 10 & 0.233 & 1.81E-09\cr &&&&\cr\noalign{\hrule}}}} \vfill\eject \noindent Comparision {\it cont.} \smallskip \noindent \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr Mol. 1 & Mol.2 & hits & Tc & P \cr &&&&\cr \noalign{\hrule} &&&&\cr Nicotine2 &Ibuprofen & 10 & 0.233 & 1.81E-09\cr nicotine &Ibuprofen & 10 & 0.233 & 1.81E-09\cr bupivakain &lofepramin & 43 & 0.229 & 1.10E-09\cr metadon &terfenadin & 44 & 0.227 & 1.05E-09\cr 2,4-dihydroxy-6 &isopropylammeli & 24 & 0.224 & 1.44E-09\cr kokain &lofepramin & 46 & 0.221 & 1.58E-09\cr oxotremorin &trimipramin & 26 & 0.220 & 1.06E-09\cr bupivakain &meklozin & 38 & 0.218 & 1.10E-09\cr terfenadin &trimipramin & 47 & 0.217 & 1.78E-09\cr morfin &tiazotienol & 63 & 0.214 & 1.34E-09\cr bensatropin &Nicotine2 & 22 & 0.212 & 1.59E-09\cr bensatropin &tiazotienol & 40 & 0.208 & 1.41E-09\cr bensatropin &morfin & 56 & 0.208 & 1.81E-09\cr bupivakain &oxotremorin & 18 & 0.205 & 1.20E-09\cr budesonid &Frontalin & 56 & 0.203 & 1.16E-09\cr Piperonal &exo-Brevicomin & 16 & 0.203 & 1.78E-09\cr 4-Methylheptan- &S-6-Methyl & 2 & 0.200 & 1.41E-04\cr Amphetamine &ar0016 & 3 & 0.200 & 7.34E-06\cr budesonid &simanneal & 61 & 0.197 & 1.02E-09\cr bupivakain &Ibuprofen & 15 & 0.197 & 1.98E-09\cr tiazotienol &Frontalin & 32 & 0.196 & 1.19E-09\cr noskapin &tiazotienol & 81 & 0.196 & 1.27E-09\cr kokain &oxotremorin & 21 & 0.194 & 1.51E-09\cr metadon &morfin & 49 & 0.194 & 1.12E-09\cr noskapin &trimipramin & 75 & 0.192 & 1.36E-09\cr Piperonal &Frontalin & 17 & 0.191 & 1.17E-09\cr morfin &terfenadin & 62 & 0.191 & 1.59E-09\cr kokain &Nicotine2 & 18 & 0.189 & 1.99E-09\cr bensatropin &nicotine & 20 & 0.189 & 1.33E-09\cr bensatropin &Nicotine & 20 & 0.189 1.33E-09\cr &&&&\cr\noalign{\hrule}}}} \vfill\eject \noindent Comparision {\it cont.} \smallskip \noindent \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr Mol. 1 & Mol.2 & hits & Tc & P \cr &&&&\cr \noalign{\hrule} &&&&\cr 2-hydroxy-4,6-d &Pentachlorophen & 26 & 0.187 & 1.12E-09\cr kokain &meklozin & 37 & 0.187 & 1.69E-09\cr lofepramin &metadon & 38 & 0.185 & 1.30E-09\cr 2-chloro-4,6-di &isopropylammeli & 22 & 0.185 & 1.72E-09\cr budesonid &meropenem & 65 & 0.184 & 1.26E-09\cr spirodioxaundec &exo-Brevicomin & 11 & 0.183 & 1.11E-09\cr Pentachlorophen &Epinaphrine & 24 & 0.183 & 1.27E-09\cr 2-hydroxy-4,6-d &atrazine & 24 & 0.180 & 1.44E-09\cr simanneal &trimipramin & 31 & 0.180 & 1.02E-09\cr R-Seudenol &m-Cresol & 5 & 0.179 & 3.64E-08\cr S-6-Methyl &Ibuprofen & 5 & 0.179 & 1.61E-09\cr bupivakain &terfenadin & 34 & 0.177 & 1.44E-09\cr morfin &simanneal & 49 & 0.177 & 1.45E-09\cr morfin &trimipramin & 49 & 0.176 & 1.25E-09\cr 2-chloro-4-hydr &isopropylammeli & 21 & 0.175 & 1.63E-09\cr isopropylammeli &Epinaphrine & 18 & 0.175 & 1.92E-09\cr 2-chloro-4,6-di &Epinaphrine & 16 & 0.174 & 1.66E-09\cr santene &R-Sulcatol & 12 & 0.171 & 1.72E-09\cr budesonid &terfenadin & 63 & 0.171 & 1.58E-09\cr &&&&\cr\noalign{\hrule}}}} \smallskip \noindent Comp. Limit: limited number of similarities (corresponding to "1" in the bitstring. The similarities are listed in the bitstring according to priorities and Comp. Limit 1000 means that the 1000 highest similarity features are just considered. Average N is the average HitF for all pairs of molecules in the comparison. \vfill\eject \def\bildett{\scaledpicture 5.01 in by 3.46 in (bildett scaled 400)} \def\bildtva{\scaledpicture 6.33 in by 3.67 in (bildtva scaled 400)} \def\bildtre{\scaledpicture 4.22 in by 2.99 in (bildtre scaled 400)} \def\bildfyra{\scaledpicture 3.06 in by 2.21 in (bildfyra scaled 400)} \def\bildfem{\scaledpicture 3.39 in by 2.04 in (bildfem scaled 400)} \def\bildsex{\scaledpicture 2.26 in by 1.74 in (bildsex scaled 400)} \def\bildsju{\scaledpicture 3.04 in by 2.24 in (bildsju scaled 400)} \def\bildatta{\scaledpicture 4.99 in by 2.19 in (Bildatta scaled 400)} \def\bildnio{\scaledpicture 3.32 in by 2.01 in (bildnio scaled 400)} \def\bildtio{\scaledpicture 6.50 in by 4.72 in (bildtio scaled 200)} \def\bildelva{\scaledpicture 3.64 in by 1.82 in (bildelva scaled 400)} \def\bildtolv{\scaledpicture 3.04 in by 2.15 in (bildtolv scaled 400)} \def\bildtretton{\scaledpicture 6.06 in by 3.24 in (bildtretton scaled 400)} \def\bildfjorton{\scaledpicture 4.15 in by 2.83 in (bildfjorton scaled 400)} \def\bildfemton{\scaledpicture 3.88 in by 3.51 in (bildfemton scaled 400)} \def\bildsexton{\scaledpicture 3.89 in by 4.28 in (bildsexton scaled 300)} \def\bildsjutton{\scaledpicture 4.65 in by 2.93 in (bildsjutton scaled 400)} \def\bildarton{\scaledpicture 3.29 in by 3.88 in (bildarton scaled 400)} \def\bildnitton{\scaledpicture 2.24 in by 2.63 in (bildnitton scaled 400)} \def\bildtjugo{\scaledpicture 5.44 in by 2.39 in (bildtjugo scaled 400)} \def\bildtjugoett{\scaledpicture 5.94 in by 3.38 in (bildtjugoett scaled 400)} \def\bildtjugotva{\scaledpicture 8.19 in by 4.10 in (bildtjugotva scaled 300)} \def\bildtjugotre{\scaledpicture 4.01 in by 2.86 in (bildtjugotre scaled 400)} \def\bildtjugofyra{\scaledpicture 4.86 in by 3.28 in (bildtjugofyra scaled 400)} \def\bildtjugofem{\scaledpicture 6.10 in by 4.06 in (bildtjugofem scaled 300)} \def\bildtjugosex{\scaledpicture 2.19 in by 2.58 in (bildtjugosex scaled 400)} \def\bildtjugosju{\scaledpicture 2.94 in by 2.39 in (bildtjugosju scaled 400)} \def\bildtjugoatta{\scaledpicture 2.92 in by 2.22 in (bildtjugoatta scaled 400)} \def\bildtjugonio{\scaledpicture 1.64 in by 2.61 in (bildtjugonio scaled 400)} \def\bildtrettio{\scaledpicture 2.82 in by 1.86 in (bildtrettio scaled 400)} \def\bildtrettioett{\scaledpicture 4.63 in by 1.60 in (bildtrettioett scaled 400)} \def\bildtrettiotva{\scaledpicture 4.00 in by 1.79 in (bildtrettiotva scaled 400)} \def\bildtrettiotre{\scaledpicture 2.10 in by 2.25 in (bildtrettiotre scaled 400)} \def\bildtrettiofyra{\scaledpicture 2.93 in by 1.69 in (bildtrettiofyra scaled 400)} \def\bildtrettiofem{\scaledpicture 2.29 in by 2.90 in (bildtrettiofem scaled 400)} \def\bildtrettiosex{\scaledpicture 2.96 in by 2.96 in (bildtrettiosex scaled 400)} \def\bildtrettiosju{\scaledpicture 3.19 in by 2.00 in (bildtrettiosju scaled 400)} \def\bildtrettioatta{\scaledpicture 3.19 in by 2.00 in (bildtrettioatta scaled 400)} \def\bildtrettionio{\scaledpicture 3.19 in by 2.00 in (bildtrettionio scaled 400)} \def\bildfyrtio{\scaledpicture 3.18 in by 2.86 in (bildfyrtio scaled 400)} \def\bildfyrtioett{\scaledpicture 4.04 in by 4.04 in (bildfyrtioett scaled 300)} \def\bildfyrtiotva{\scaledpicture 2.26 in by 2.43 in (bildfyrtiotva scaled 400)} \def\bildfyrtiotre{\scaledpicture 10.06 in by 0.81 in (bildfyrtiotre scaled 400)} \def\bildfyrtiofyra{\scaledpicture 2.90 in by 3.14 in (bildfyrtiofyra scaled 400)} \def\bildfyrtiofem{\scaledpicture 3.88 in by 3.72 in (bildfyrtiofem scaled 300)} \def\bildfyrtiosex{\scaledpicture 2.47 in by 2.28 in (bildfyrtiosex scaled 400)} \def\bildfyrtiosju{\scaledpicture 2.74 in by 2.54 in (bildfyrtiosju scaled 400)} \def\bildfyrtioatta{\scaledpicture 4.17 in by 1.93 in (bildfyrtioatta scaled 400)} \def\bildfyrtionio{\scaledpicture 4.15 in by 1.88 in (bildfyrtionio scaled 400)} \def\bildfemtio{\scaledpicture 2.61 in by 2.03 in (bildfemtio scaled 400)} \def\bildfemtioett{\scaledpicture 2.68 in by 2.06 in (bildfemtioett scaled 400)} \def\bildfemtiotva{\scaledpicture 3.08 in by 2.42 in (bildfemtiotva scaled 400)} \def\bildfemtiotre{\scaledpicture 3.08 in by 2.42 in (bildfemtiotre scaled 400)} \def\bildfemtiofyra{\scaledpicture 4.50 in by 2.68 in (bildfemtiofyra scaled 400)} \def\bildfemtiofem{\scaledpicture 3.14 in by 3.18 in (bildfemtiofem scaled 400)} \def\bildfemtiosex{\scaledpicture 2.60 in by 2.33 in (bildfemtiosex scaled 400)} \noindent {\bf 9.6: Table 9.6} {\bigabf \centerline{\centerline{Bensatropin}}} {\bildett} \noindent Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 3.63640 & 4.12770 & -2.24870 \cr {\bf 2 }& 7 & 3.87480 & 2.82220 & -1.61460 \cr {\bf 3 }& 6 & 5.07700 & 2.03600 & -1.95040 \cr {\bf 4 }& 6 & 4.62280 & 1.02080 & -3.02540 \cr {\bf 5 }& 6 & 3.09450 & 0.88390 & -2.80310 \cr {\bf 6 }& 6 & 2.78860 & 1.82780 & -1.60970 \cr {\bf 7 }& 6 & 2.93070 & 1.19250 & -0.20040 \cr {\bf 8 }& 6 & 4.32090 & 0.52250 & 0.01300 \cr {\bf 9 }& 6 & 5.47870 & 1.35290 & -0.62210 \cr {\bf 10 }& 8 & 4.23490 & -0.84960 & -0.46440 \cr {\bf 11 }& 6 & 5.19610 & -2.00760 & 1.43230 \cr {\bf 12 }& 6 & 5.12020 & -2.25190 & 2.80800 \cr {\bf 13 }& 6 & 6.28280 & -2.46450 & 3.55310 \cr {\bf 14 }& 6 & 7.52940 & -2.48050 & 2.91750 \cr {\bf 15 }& 6 & 7.60950 & -2.26320 & 1.53990 \cr {\bf 16 }& 6 & 6.45000 & -1.98700 & 0.81010 \cr {\bf 17 }& 6 & 3.91940 & -1.77990 & 0.60650 \cr {\bf 18 }& 6 & 3.45860 & -3.20480 & 0.24690 \cr {\bf 19 }& 6 & 2.37900 & -3.78930 & 0.91920 \cr {\bf 20 }& 6 & 2.10670 & -5.15370 & 0.79060 \cr {\bf 21 }& 6 & 2.86710 & -5.93670 & -0.07690 \cr {\bf 22 }& 6 & 3.83970 & -5.32660 & -0.87660 \cr {\bf 23 }& 6 & 4.12400 & -3.96190 & -0.72760 \cr {\bf 24 }& 1 & 2.69600 & 4.55320 & -1.86250 \cr {\bf 25 }& 1 & 3.58080 & 4.03390 & -3.34280 \cr {\bf 26 }& 1 & 4.45590 & 4.80840 & -1.97260 \cr {\bf 27 }& 1 & 5.91650 & 2.65940 & -2.29710 \cr {\bf 28 }& 1 & 5.14700 & 0.05460 & -2.94090 \cr {\bf 29 }& 1 & 4.82620 & 1.44220 & -4.02650 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 1 & 2.75030 & -0.14820 & -2.62040 \cr {\bf 31 }& 1 & 2.57270 & 1.26020 & -3.70140 \cr {\bf 32 }& 1 & 1.78040 & 2.27010 & -1.70210 \cr {\bf 33 }& 1 & 2.10840 & 0.48120 & -0.02120 \cr {\bf 34 }& 1 & 2.81960 & 2.01760 & 0.52560 \cr {\bf 35 }& 1 & 4.55380 & 0.53590 & 1.09590 \cr {\bf 36 }& 1 & 5.75860 & 2.17820 & 0.05680 \cr {\bf 37 }& 1 & 6.37110 & 0.72250 & -0.76140 \cr {\bf 38 }& 1 & 4.15560 & -2.28250 & 3.30520 \cr {\bf 39 }& 1 & 6.22460 & -2.61940 & 4.62760 \cr {\bf 40 }& 1 & 8.43510 & -2.65750 & 3.49280 \cr {\bf 41 }& 1 & 8.57040 & -2.30510 & 1.03640 \cr {\bf 42 }& 1 & 6.53940 & -1.75970 & -0.24690 \cr {\bf 43 }& 1 & 3.13310 & -1.34170 & 1.24310 \cr {\bf 44 }& 1 & 1.73990 & -3.18820 & 1.56360 \cr {\bf 45 }& 1 & 1.30510 & -5.61110 & 1.37010 \cr {\bf 46 }& 1 & 2.70150 & -7.00910 & -0.13660 \cr {\bf 47 }& 1 & 4.38110 & -5.91480 & -1.60990 \cr {\bf 48 }& 1 & 4.86890 & -3.49740 & -1.36080 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 5.40531 & 1.10167 & 0.99220 \cr {\bf 1 }& 66 & 4.07845 & 1.62565 & -0.99737 \cr {\bf 2 }& 65 & 3.89154 & 1.71814 & -2.20064 \cr {\bf 3 }& 67 & 4.04184 & 1.22905 & -1.50262 \cr {\bf 4 }& 62 & 6.36467 & -2.24245 & 2.17682 \cr {\bf 5 }& 62 & 3.12918 & -4.56217 & 0.04593 \cr {\bf 6 }& 50 & 3.63640 & 4.12770 & -2.24870 \cr {\bf 7 }& 9 & 3.87480 & 2.82220 & -1.61460 \cr {\bf 8 }& 3 & 4.23490 & -0.84960 & -0.46440 \cr {\bf 9 }& 30 & 5.19610 & -2.00760 & 1.43230 \cr {\bf 10 }& 30 & 3.45860 & -3.20480 & 0.24690 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 316 & 320 & 514 & 518 \cr \+ 910 & 914 & 1007 & 1011 \cr \+ 1073 & 1077 & 1108 & 1112 \cr \+ 1508 & 1598 & 1601 & 1605 \cr \+ 1664 & 1667 & 1671 & 1706 \cr \vfill\eject {\bigabf \centerline{budesonid}} {\bildtva} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 8 & 5.38610 & -0.69990 &-11.44840 \cr {\bf 2 }& 6 & 5.56560 & -1.51420 &-10.55660 \cr {\bf 3 }& 6 & 4.59430 & -1.66960 & -9.46730 \cr {\bf 4 }& 6 & 4.62980 & -2.75350 & -8.68180 \cr {\bf 5 }& 6 & 3.72850 & -2.84470 & -7.46690 \cr {\bf 6 }& 6 & 3.44230 & -4.29540 & -7.01030 \cr {\bf 7 }& 6 & 4.76280 & -5.07160 & -6.71670 \cr {\bf 8 }& 6 & 4.55340 & -6.61950 & -6.81270 \cr {\bf 9 }& 6 & 3.46310 & -7.15450 & -5.83070 \cr {\bf 10 }& 6 & 4.04340 & -8.43900 & -5.18010 \cr {\bf 11 }& 6 & 5.54900 & -8.13300 & -5.13970 \cr {\bf 12 }& 6 & 5.84430 & -7.44530 & -6.50610 \cr {\bf 13 }& 6 & 6.77510 & -2.34330 &-10.51130 \cr {\bf 14 }& 6 & 6.79840 & -3.43690 & -9.74180 \cr {\bf 15 }& 6 & 5.58340 & -3.91150 & -8.95390 \cr {\bf 16 }& 6 & 7.10780 & -6.53650 & -6.41630 \cr {\bf 17 }& 6 & 7.17890 & -5.52770 & -7.59540 \cr {\bf 18 }& 6 & 5.97190 & -4.53600 & -7.56690 \cr {\bf 19 }& 8 & 3.72540 & -8.58170 & -3.79080 \cr {\bf 20 }& 6 & 4.58810 & -7.69930 & -3.05820 \cr {\bf 21 }& 8 & 5.53770 & -7.21950 & -4.03020 \cr {\bf 22 }& 6 & 5.24910 & -8.43090 & -1.86080 \cr {\bf 23 }& 6 & 4.19000 & -8.99800 & -0.87360 \cr {\bf 24 }& 6 & 4.87140 & -9.78260 & 0.27840 \cr {\bf 25 }& 6 & 6.50580 & -9.24900 & -4.78400 \cr {\bf 26 }& 8 & 7.62330 & -8.97300 & -4.37290 \cr {\bf 27 }& 6 & 6.07080 &-10.68750 & -4.91860 \cr {\bf 28 }& 6 & 4.90980 & -4.88850 & -9.96880 \cr {\bf 29 }& 6 & 6.03980 & -8.54370 & -7.60710 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 8 & 8.41340 & -4.78740 & -7.50040 \cr {\bf 31 }& 8 & 5.04220 &-10.96680 & -3.95620 \cr {\bf 32 }& 1 & 3.87250 & -0.87060 & -9.30000 \cr {\bf 33 }& 1 & 2.77180 & -2.33180 & -7.65670 \cr {\bf 34 }& 1 & 4.23040 & -2.31340 & -6.64190 \cr {\bf 35 }& 1 & 2.83220 & -4.78530 & -7.78160 \cr {\bf 36 }& 1 & 2.81290 & -4.26260 & -6.10480 \cr {\bf 37 }& 1 & 5.01400 & -4.86920 & -5.65970 \cr {\bf 38 }& 1 & 4.22200 & -6.84200 & -7.83980 \cr {\bf 39 }& 1 & 2.49990 & -7.35420 & -6.33070 \cr {\bf 40 }& 1 & 3.26900 & -6.42250 & -5.03070 \cr {\bf 41 }& 1 & 3.75820 & -9.33420 & -5.75510 \cr {\bf 42 }& 1 & 7.63980 & -2.04860 &-11.11040 \cr {\bf 43 }& 1 & 7.73130 & -3.99980 & -9.74680 \cr {\bf 44 }& 1 & 8.00590 & -7.17440 & -6.40910 \cr {\bf 45 }& 1 & 7.11780 & -5.95430 & -5.48060 \cr {\bf 46 }& 1 & 7.18970 & -6.07800 & -8.54470 \cr {\bf 47 }& 1 & 6.35860 & -3.66160 & -7.00970 \cr {\bf 48 }& 1 & 4.00440 & -6.84920 & -2.67440 \cr {\bf 49 }& 1 & 5.89850 & -7.72230 & -1.32120 \cr {\bf 50 }& 1 & 5.87700 & -9.25470 & -2.22420 \cr {\bf 51 }& 1 & 3.49300 & -9.67050 & -1.40120 \cr {\bf 52 }& 1 & 3.60540 & -8.16590 & -0.44550 \cr {\bf 53 }& 1 & 4.11920 &-10.14040 & 0.99760 \cr {\bf 54 }& 1 & 5.58360 & -9.13580 & 0.81180 \cr {\bf 55 }& 1 & 5.41540 &-10.65310 & -0.11810 \cr {\bf 56 }& 1 & 6.93650 &-11.34450 & -4.72770 \cr {\bf 57 }& 1 & 5.70860 &-10.88620 & -5.93760 \cr {\bf 58 }& 1 & 4.68580 & -4.34740 &-10.90250 \cr {\bf 59 }& 1 & 3.96140 & -5.30890 & -9.62760 \cr {\bf 60 }& 1 & 5.56960 & -5.73010 &-10.22510 \cr {\bf 61 }& 1 & 5.16900 & -9.20970 & -7.66470 \cr {\bf 62 }& 1 & 6.92790 & -9.16080 & -7.41260 \cr {\bf 63 }& 1 & 6.16040 & -8.11260 & -8.60910 \cr {\bf 64 }& 1 & 9.19160 & -5.33640 & -7.55450 \cr {\bf 65 }& 1 & 4.74750 &-11.86960 & -3.98910 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 6.20192 & -4.72547 & -4.30468 \cr {\bf 1 }& 66 & 5.65777 & -2.60483 & -9.65212 \cr {\bf 2 }& 66 & 4.68645 & -3.90212 & -7.73275 \cr {\bf 3 }& 66 & 5.90318 & -5.95610 & -6.93568 \cr {\bf 4 }& 65 & 4.69064 & -7.55826 & -5.89386 \cr {\bf 5 }& 65 & 4.68872 & -8.01450 & -4.23980 \cr {\bf 6 }& 20 & 6.78675 & -2.89010 &-10.12655 \cr {\bf 7 }& 20 & 4.61205 & -2.21155 & -9.07455 \cr {\bf 8 }& 2 & 5.56560 & -1.51420 &-10.55660 \cr {\bf 9 }& 30 & 4.62980 & -2.75350 & -8.68180 \cr {\bf 10 }& 30 & 5.54900 & -8.13300 & -5.13970 \cr {\bf 11 }& 30 & 5.84430 & -7.44530 & -6.50610 \cr {\bf 12 }& 30 & 5.58340 & -3.91150 & -8.95390 \cr {\bf 13 }& 3 & 3.72540 & -8.58170 & -3.79080 \cr {\bf 14 }& 3 & 5.53770 & -7.21950 & -4.03020 \cr {\bf 15 }& 50 & 4.87140 & -9.78260 & 0.27840 \cr {\bf 16 }& 2 & 6.50580 & -9.24900 & -4.78400 \cr {\bf 17 }& 50 & 4.90980 & -4.88850 & -9.96880 \cr {\bf 18 }& 50 & 6.03980 & -8.54370 & -7.60710 \cr {\bf 19 }& 4 & 8.41340 & -4.78740 & -7.50040 \cr {\bf 20 }& 4 & 5.04220 &-10.96680 & -3.95620 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 1068 & 1070 & 1092 & 1464 \cr \+ 1465 & 1469 & 1470 & 1471 \cr \+ 1537 & 1596 & 1662 & 1663 \cr \+ 1664 & 1667 & 1668 & 1669 \cr \+ 1678 & 1686 & 1704 & 1708 \cr \smallskip \vfill\eject {\bigabf \centerline{bupivakain}} {\bildtre} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.83710 & -6.33700 & 0.86280 \cr {\bf 2 }& 6 & 0.97570 & -6.85290 & -0.42970 \cr {\bf 3 }& 6 & 1.28350 & -5.99540 & -1.50160 \cr {\bf 4 }& 6 & 1.69450 & -4.68810 & -1.21670 \cr {\bf 5 }& 6 & 1.46980 & -4.14170 & 0.05450 \cr {\bf 6 }& 6 & 1.01510 & -4.96210 & 1.09310 \cr {\bf 7 }& 7 & 2.31770 & -3.87890 & -2.19010 \cr {\bf 8 }& 6 & 1.55250 & -3.09880 & -2.98030 \cr {\bf 9 }& 8 & 0.34210 & -3.22710 & -2.99740 \cr {\bf 10 }& 6 & 2.24410 & -2.06480 & -3.84080 \cr {\bf 11 }& 6 & 2.98190 & -2.86460 & -4.95250 \cr {\bf 12 }& 6 & 3.84970 & -1.92050 & -5.81860 \cr {\bf 13 }& 6 & 2.89920 & -0.93000 & -6.52210 \cr {\bf 14 }& 6 & 2.17190 & -0.10550 & -5.43910 \cr {\bf 15 }& 7 & 1.44230 & -0.97380 & -4.47560 \cr {\bf 16 }& 6 & 1.14230 & -6.48280 & -2.95060 \cr {\bf 17 }& 6 & 1.72930 & -2.63500 & 0.23760 \cr {\bf 18 }& 6 & 0.15610 & -0.44420 & -3.94820 \cr {\bf 19 }& 6 & 0.14320 & 1.06010 & -3.56830 \cr {\bf 20 }& 6 & 1.12530 & 1.35270 & -2.40710 \cr {\bf 21 }& 6 & 1.23150 & 2.88470 & -2.20120 \cr {\bf 22 }& 1 & 0.57370 & -6.98980 & 1.68980 \cr {\bf 23 }& 1 & 0.83530 & -7.91930 & -0.59270 \cr {\bf 24 }& 1 & 0.79280 & -4.54130 & 2.07660 \cr {\bf 25 }& 1 & 3.31300 & -3.80590 & -2.15860 \cr {\bf 26 }& 1 & 2.98620 & -1.57430 & -3.18370 \cr {\bf 27 }& 1 & 2.22130 & -3.35380 & -5.58310 \cr {\bf 28 }& 1 & 3.61770 & -3.65550 & -4.52430 \cr {\bf 29 }& 1 & 4.42360 & -2.49330 & -6.56280 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 1 & 4.56580 & -1.37430 & -5.18570 \cr {\bf 31 }& 1 & 2.15930 & -1.48150 & -7.12930 \cr {\bf 32 }& 1 & 3.46920 & -0.27390 & -7.20270 \cr {\bf 33 }& 1 & 1.49670 & 0.55790 & -5.99370 \cr {\bf 34 }& 1 & 2.90900 & 0.51260 & -4.90920 \cr {\bf 35 }& 1 & 0.50350 & -7.37990 & -3.00540 \cr {\bf 36 }& 1 & 2.12440 & -6.70970 & -3.39710 \cr {\bf 37 }& 1 & 0.65290 & -5.69510 & -3.54260 \cr {\bf 38 }& 1 & 2.62310 & -2.31390 & -0.31910 \cr {\bf 39 }& 1 & 1.88570 & -2.38680 & 1.29610 \cr {\bf 40 }& 1 & 0.86330 & -2.07590 & -0.14750 \cr {\bf 41 }& 1 & -0.19630 & -0.96640 & -3.05420 \cr {\bf 42 }& 1 & -0.58850 & -0.59690 & -4.73990 \cr {\bf 43 }& 1 & -0.86990 & 1.35400 & -3.24640 \cr {\bf 44 }& 1 & 0.38540 & 1.70320 & -4.42330 \cr {\bf 45 }& 1 & 2.12360 & 0.94370 & -2.63110 \cr {\bf 46 }& 1 & 0.76430 & 0.86420 & -1.48560 \cr {\bf 47 }& 1 & 1.86580 & 3.11820 & -1.33340 \cr {\bf 48 }& 1 & 0.23090 & 3.31120 & -2.03820 \cr {\bf 49 }& 1 & 1.67230 & 3.34900 & -3.09720 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 2.42654 & -0.21556 & -1.31906 \cr {\bf 1 }& 62 & 1.21262 & -5.49620 & -0.18960 \cr {\bf 2 }& 66 & 2.59818 & -1.47653 & -5.17478 \cr {\bf 3 }& 30 & 1.28350 & -5.99540 & -1.50160 \cr {\bf 4 }& 30 & 1.69450 & -4.68810 & -1.21670 \cr {\bf 5 }& 30 & 1.46980 & -4.14170 & 0.05450 \cr {\bf 6 }& 12 & 1.55250 & -3.09880 & -2.98030 \cr {\bf 7 }& 9 & 1.44230 & -0.97380 & -4.47560 \cr {\bf 8 }& 50 & 1.14230 & -6.48280 & -2.95060 \cr {\bf 9 }& 50 & 1.72930 & -2.63500 & 0.23760 \cr {\bf 10 }& 50 & 1.23150 & 2.88470 & -2.20120 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 875 & 879 & 892 & 910 \cr \+ 914 & 1073 & 1077 & 1090 \cr \+ 1108 & 1112 & 1469 & 1473 \cr \+ 1486 & 1504 & 1508 & 1667 \cr \+ 1671 & 1684 & 1702 & 1706 \cr \vfill\eject {\bigabf \centerline{2-chloro-4-hydroxy-6-amino-1,3,5-triazine-}} {\bildfyra} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 7 & 0.92900 & 0.43400 & -0.41300 \cr {\bf 2 }& 6 & -0.37800 & 0.65100 & -0.61900 \cr {\bf 3 }& 7 & -1.29000 & -0.06000 & 0.05700 \cr {\bf 4 }& 6 & -0.89600 & -0.98800 & 0.94000 \cr {\bf 5 }& 7 & 0.41000 & -1.20500 & 1.14700 \cr {\bf 6 }& 6 & 1.32300 & -0.49400 & 0.47000 \cr {\bf 7 }& 7 & 2.68900 & -0.72100 & 0.68600 \cr {\bf 8 }& 8 & -1.82900 & -1.71500 & 1.63200 \cr {\bf 9 }& 17 & -0.88900 & 1.85500 & -1.76600 \cr {\bf 10 }& 1 & 2.98600 & -1.42000 & 1.35100 \cr {\bf 11 }& 1 & 3.37700 & -0.18500 & 0.17600 \cr {\bf 12 }& 1 & -2.72800 & -1.45300 & 1.38300 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 0.62759 & -0.30695 & 0.67062 \cr {\bf 1 }& 62 & 0.01633 & -0.27700 & 0.26367 \cr {\bf 2 }& 16 & 0.92900 & 0.43400 & -0.41300 \cr {\bf 3 }& 30 & -0.37800 & 0.65100 & -0.61900 \cr {\bf 4 }& 16 & -1.29000 & -0.06000 & 0.05700 \cr {\bf 5 }& 30 & -0.89600 & -0.98800 & 0.94000 \cr {\bf 6 }& 16 & 0.41000 & -1.20500 & 1.14700 \cr {\bf 7 }& 30 & 1.32300 & -0.49400 & 0.47000 \cr {\bf 8 }& 7 & 2.68900 & -0.72100 & 0.68600 \cr {\bf 9 }& 4 & -1.82900 & -1.71500 & 1.63200 \cr {\bf 10 }& 46 & -0.88900 & 1.85500 & -1.76600 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 36 & 102 & 204 & 207 \cr \+ 231 & 234 & 297 & 300 \cr \+ 798 & 801 & 825 & 828 \cr \+ 891 & 894 & 1422 & 1435 \cr \+ 1447 & 1488 & 1501 & 1513 \cr \smallskip \vfill\eject {\bigabf \centerline{2-hydroxyglutarate}} {\bildfem} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 1.20900 & -0.25500 & -0.71300 \cr {\bf 2 }& 6 & 2.36300 & 0.71600 & -0.79900 \cr {\bf 3 }& 8 & 3.06500 & 0.74200 & -1.79500 \cr {\bf 4 }& 8 & 2.60100 & 1.50600 & 0.16700 \cr {\bf 5 }& 6 & -0.09600 & 0.52000 & -0.53800 \cr {\bf 6 }& 6 & -1.26400 & -0.46200 & -0.45100 \cr {\bf 7 }& 6 & -2.55400 & 0.30300 & -0.27900 \cr {\bf 8 }& 8 & -3.61200 & -0.29700 & -0.18800 \cr {\bf 9 }& 8 & -2.53700 & 1.57200 & -0.22800 \cr {\bf 10 }& 8 & 1.40000 & -1.12500 & 0.40600 \cr {\bf 11 }& 1 & 1.16200 & -0.84300 & -1.62700 \cr {\bf 12 }& 1 & -0.24200 & 1.18200 & -1.38900 \cr {\bf 13 }& 1 & -0.04900 & 1.10900 & 0.37500 \cr {\bf 14 }& 1 & 2.22800 & -1.62100 & 0.30300 \cr {\bf 15 }& 1 & -1.11800 & -1.12400 & 0.40000 \cr {\bf 16 }& 1 & -1.31100 & -1.05100 & -1.36500 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 1.02445 & 0.53218 & -0.11929 \cr {\bf 1 }& 6 & 2.36300 & 0.71600 & -0.79900 \cr {\bf 2 }& 6 & -2.55400 & 0.30300 & -0.27900 \cr {\bf 3 }& 4 & 1.40000 & -1.12500 & 0.40600 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 241 & 307 & 835 & \cr \vfill\eject {\bigabf \centerline{2-chloroethanol}} {\bildsex} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & -0.20100 & 0.29200 & 0.49400 \cr {\bf 2 }& 6 & 0.64300 & -0.35600 & -0.60300 \cr {\bf 3 }& 17 & 2.36000 & -0.13800 & -0.23300 \cr {\bf 4 }& 8 & -1.58800 & 0.11500 & 0.19500 \cr {\bf 5 }& 1 & 0.02700 & -0.17600 & 1.45000 \cr {\bf 6 }& 1 & 0.02700 & 1.35400 & 0.54700 \cr {\bf 7 }& 1 & 0.41500 & 0.11100 & -1.55900 \cr {\bf 8 }& 1 & 0.41500 & -1.41900 & -0.65600 \cr {\bf 9 }& 1 & -2.14500 & 0.51900 & 0.87900 \cr &&&&\cr\noalign{\hrule}}}} \vfill Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 0.58364 & 0.36057 & 0.58021 \cr {\bf 1 }& 46 & 2.36000 & -0.13800 & -0.23300 \cr {\bf 2 }& 4 & -1.58800 & 0.11500 & 0.19500 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 1435 & 1447 & \cr \vfill\eject {\bigabf \centerline{2-hydroxy-4,6-diamino-1,3,5-triazine}} {\bildsju} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 7 & 1.02400 & 0.46300 & 0.44000 \cr {\bf 2 }& 6 & -0.27600 & 0.69700 & 0.66400 \cr {\bf 3 }& 7 & -1.20700 & -0.00100 & -0.00100 \cr {\bf 4 }& 6 & -0.83800 & -0.93400 & -0.88900 \cr {\bf 5 }& 7 & 0.46300 & -1.16900 & -1.11200 \cr {\bf 6 }& 6 & 1.39300 & -0.47000 & -0.44800 \cr {\bf 7 }& 7 & 2.75400 & -0.71600 & -0.68200 \cr {\bf 8 }& 7 & -1.81200 & -1.66400 & -1.58400 \cr {\bf 9 }& 8 & -0.65400 & 1.65100 & 1.57200 \cr {\bf 10 }& 1 & -1.62000 & 1.71300 & 1.63000 \cr {\bf 11 }& 1 & 3.45500 & -0.19000 & -0.18100 \cr {\bf 12 }& 1 & 3.03200 & -1.41900 & -1.35100 \cr {\bf 13 }& 1 & -2.79200 & -1.48700 & -1.41600 \cr {\bf 14 }& 1 & -1.53300 & -2.36800 & -2.25300 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 0.87547 & 0.06858 & 0.06514 \cr {\bf 1 }& 62 & 0.09317 & -0.23567 & -0.22433 \cr {\bf 2 }& 16 & 1.02400 & 0.46300 & 0.44000 \cr {\bf 3 }& 30 & -0.27600 & 0.69700 & 0.66400 \cr {\bf 4 }& 16 & -1.20700 & -0.00100 & -0.00100 \cr {\bf 5 }& 30 & -0.83800 & -0.93400 & -0.88900 \cr {\bf 6 }& 16 & 0.46300 & -1.16900 & -1.11200 \cr {\bf 7 }& 30 & 1.39300 & -0.47000 & -0.44800 \cr {\bf 8 }& 7 & 2.75400 & -0.71600 & -0.68200 \cr {\bf 9 }& 7 & -1.81200 & -1.66400 & -1.58400 \cr {\bf 10 }& 4 & -0.65400 & 1.65100 & 1.57200 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 199 & 202 & 265 & 630 \cr \+ 696 & 793 & 801 & 828 \cr \+ 859 & 867 & 894 & 1224 \cr \+ 1290 & 1387 & 1390 & 1395 \cr \+ 1422 & 1453 & 1461 & 1488 \cr \vfill\eject {\bigabf \centerline{kokain}} {\bildatta} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & -3.45940 & 5.67310 & -2.69300 \cr {\bf 2 }& 6 & -4.22360 & 4.58860 & -1.90340 \cr {\bf 3 }& 6 & -3.99800 & 4.99900 & -0.42180 \cr {\bf 4 }& 6 & -2.57030 & 4.64530 & 0.10610 \cr {\bf 5 }& 6 & -1.42740 & 5.59340 & -0.42650 \cr {\bf 6 }& 6 & -1.95070 & 6.95840 & -1.01710 \cr {\bf 7 }& 6 & -3.35360 & 6.84740 & -1.66570 \cr {\bf 8 }& 7 & -4.09410 & 6.46860 & -0.44740 \cr {\bf 9 }& 8 & -0.49100 & 4.98810 & -1.35880 \cr {\bf 10 }& 6 & 0.28970 & 4.01700 & -0.82670 \cr {\bf 11 }& 8 & -0.04990 & 3.34510 & 0.13450 \cr {\bf 12 }& 6 & 1.68060 & 3.77270 & -1.36700 \cr {\bf 13 }& 6 & -5.35990 & 7.15750 & -0.11630 \cr {\bf 14 }& 6 & 2.22580 & 4.61970 & -2.34920 \cr {\bf 15 }& 6 & 3.58830 & 4.59330 & -2.63990 \cr {\bf 16 }& 6 & 4.40170 & 3.59270 & -2.08020 \cr {\bf 17 }& 6 & 3.84140 & 2.63690 & -1.22560 \cr {\bf 18 }& 6 & 2.48590 & 2.72480 & -0.88410 \cr {\bf 19 }& 6 & -0.96550 & 7.72080 & -1.87600 \cr {\bf 20 }& 8 & -1.28870 & 8.72360 & -2.49180 \cr {\bf 21 }& 8 & 0.29270 & 7.26540 & -1.81220 \cr {\bf 22 }& 6 & 1.30800 & 8.27990 & -1.74740 \cr {\bf 23 }& 1 & -4.01770 & 5.89590 & -3.61590 \cr {\bf 24 }& 1 & -2.46700 & 5.32570 & -3.01550 \cr {\bf 25 }& 1 & -5.30750 & 4.67200 & -2.11670 \cr {\bf 26 }& 1 & -3.88550 & 3.56270 & -2.15360 \cr {\bf 27 }& 1 & -4.76010 & 4.54670 & 0.23890 \cr {\bf 28 }& 1 & -2.57190 & 4.73860 & 1.21250 \cr {\bf 29 }& 1 & -2.39990 & 3.58160 & -0.14470 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 1 & -0.79030 & 5.91590 & 0.42710 \cr {\bf 31 }& 1 & -2.08820 & 7.68680 & -0.18460 \cr {\bf 32 }& 1 & -3.71100 & 7.82150 & -2.05660 \cr {\bf 33 }& 1 & -5.21510 & 8.20840 & 0.18170 \cr {\bf 34 }& 1 & -5.81330 & 6.66020 & 0.74510 \cr {\bf 35 }& 1 & -6.06820 & 7.10160 & -0.95240 \cr {\bf 36 }& 1 & 1.58650 & 5.31090 & -2.89600 \cr {\bf 37 }& 1 & 4.03740 & 5.34490 & -3.29510 \cr {\bf 38 }& 1 & 5.46470 & 3.56170 & -2.29610 \cr {\bf 39 }& 1 & 4.45560 & 1.83460 & -0.81100 \cr {\bf 40 }& 1 & 2.05550 & 1.97220 & -0.22900 \cr {\bf 41 }& 1 & 1.57700 & 8.36080 & -0.67710 \cr {\bf 42 }& 1 & 1.05400 & 9.28080 & -2.14380 \cr {\bf 43 }& 1 & 2.14340 & 7.85330 & -2.32720 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 0.99405 & 6.65712 & -0.57997 \cr {\bf 1 }& 65 & -3.82574 & 5.71534 & -1.42626 \cr {\bf 2 }& 67 & -3.00944 & 5.58199 & -1.19723 \cr {\bf 3 }& 66 & -2.89902 & 5.91868 & -0.64540 \cr {\bf 4 }& 62 & 3.03728 & 3.65668 & -1.75767 \cr {\bf 5 }& 9 & -4.09410 & 6.46860 & -0.44740 \cr {\bf 6 }& 5 & 0.28970 & 4.01700 & -0.82670 \cr {\bf 7 }& 30 & 1.68060 & 3.77270 & -1.36700 \cr {\bf 8 }& 50 & -5.35990 & 7.15750 & -0.11630 \cr {\bf 9 }& 5 & -0.96550 & 7.72080 & -1.87600 \cr {\bf 10 }& 50 & 1.30800 & 8.27990 & -1.74740 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 1007 & 1011 & 1042 & 1046 \cr \+ 1073 & 1077 & 1108 & 1112 \cr \+ 1438 & 1442 & 1504 & 1508 \cr \+ 1601 & 1605 & 1636 & 1640 \cr \+ 1667 & 1671 & 1702 & 1706 \cr \vfill\eject {\bigabf \centerline{4-Methylheptan-3-ol}} {\bildnio} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.54300 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.08900 & 1.44700 & 0.00000 \cr {\bf 4 }& 6 & 3.61400 & 1.47900 & 0.25600 \cr {\bf 5 }& 6 & 4.04300 & 2.96200 & 0.34800 \cr {\bf 6 }& 6 & 5.52800 & 3.11400 & 0.74000 \cr {\bf 7 }& 6 & 5.85100 & 4.60200 & 0.98600 \cr {\bf 8 }& 8 & 1.81500 & 2.10800 & -1.32100 \cr {\bf 9 }& 6 & 4.37200 & 0.75700 & -0.88100 \cr {\bf 10 }& 1 & -0.37400 & 0.46200 & -0.91200 \cr {\bf 11 }& 1 & -0.36300 & 0.55600 & 0.86400 \cr {\bf 12 }& 1 & -0.36400 & -1.02600 & 0.05500 \cr {\bf 13 }& 1 & 1.89600 & -0.53600 & -0.88000 \cr {\bf 14 }& 1 & 1.89100 & -0.51100 & 0.89800 \cr {\bf 15 }& 1 & 1.59300 & 2.00900 & 0.79300 \cr {\bf 16 }& 1 & 3.83000 & 0.98600 & 1.20400 \cr {\bf 17 }& 1 & 3.43700 & 3.44800 & 1.11200 \cr {\bf 18 }& 1 & 3.86600 & 3.45400 & -0.60800 \cr {\bf 19 }& 1 & 6.16500 & 2.74900 & -0.06400 \cr {\bf 20 }& 1 & 5.72700 & 2.54600 & 1.64900 \cr {\bf 21 }& 1 & 5.23300 & 4.98500 & 1.79800 \cr {\bf 22 }& 1 & 5.65300 & 5.17200 & 0.07900 \cr {\bf 23 }& 1 & 6.90300 & 4.70300 & 1.25300 \cr {\bf 24 }& 1 & 0.79500 & 2.34300 & -1.40800 \cr {\bf 25 }& 1 & 4.15300 & 1.24200 & -1.83200 \cr {\bf 26 }& 1 & 4.06700 & -0.28700 & -0.92700 \cr {\bf 27 }& 1 & 5.44400 & 0.78800 & -0.69500 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 4.77369 & 3.12731 & 0.77054 \cr {\bf 1 }& 50 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 50 & 5.85100 & 4.60200 & 0.98600 \cr {\bf 3 }& 4 & 1.81500 & 2.10800 & -1.32100 \cr {\bf 4 }& 50 & 4.37200 & 0.75700 & -0.88100 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 85 & 276 & 283 & 679 \cr \+ 870 & 877 & \cr \smallskip % % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{lofepramin}} {\bildtio} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 &-12.03510 & -0.56140 & -8.26910 \cr {\bf 2 }& 6 &-11.81080 & -1.44940 & -7.21770 \cr {\bf 3 }& 6 &-11.43830 & -0.95320 & -5.96970 \cr {\bf 4 }& 6 &-10.89890 & 0.34100 & -5.86330 \cr {\bf 5 }& 6 &-11.45770 & 1.25780 & -6.77010 \cr {\bf 6 }& 6 &-11.99470 & 0.79850 & -7.98330 \cr {\bf 7 }& 6 &-11.61560 & 2.76000 & -6.63820 \cr {\bf 8 }& 6 &-10.96610 & 3.57310 & -5.51190 \cr {\bf 9 }& 6 & -9.91390 & 3.00250 & -4.55830 \cr {\bf 10 }& 6 & -9.70780 & 1.65980 & -4.18790 \cr {\bf 11 }& 7 & -9.88150 & 0.54270 & -4.96170 \cr {\bf 12 }& 6 & -9.13760 & 3.99240 & -3.93890 \cr {\bf 13 }& 6 & -8.40310 & 3.72590 & -2.78010 \cr {\bf 14 }& 6 & -8.54450 & 2.46050 & -2.20050 \cr {\bf 15 }& 6 & -9.26100 & 1.46500 & -2.87400 \cr {\bf 16 }& 6 & -8.92810 & -0.61210 & -4.78670 \cr {\bf 17 }& 6 & -7.43670 & -0.54640 & -4.25650 \cr {\bf 18 }& 6 & -6.70440 & -1.93430 & -4.38770 \cr {\bf 19 }& 7 & -5.92090 & -2.35940 & -3.18780 \cr {\bf 20 }& 6 & -5.83170 & -3.81260 & -2.89760 \cr {\bf 21 }& 6 & -4.86140 & -4.52340 & -3.83520 \cr {\bf 22 }& 8 & -5.03170 & -4.35410 & -5.03100 \cr {\bf 23 }& 6 & -3.70720 & -5.41110 & -3.41120 \cr {\bf 24 }& 6 & -2.79230 & -5.87440 & -4.37130 \cr {\bf 25 }& 6 & -1.68490 & -6.65060 & -4.01660 \cr {\bf 26 }& 6 & -1.47350 & -6.99480 & -2.67960 \cr {\bf 27 }& 6 & -2.39100 & -6.57720 & -1.71760 \cr {\bf 28 }& 6 & -3.50370 & -5.81000 & -2.07920 \cr {\bf 29 }& 6 & -0.06570 & -7.93340 & -2.21180 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 6 & -4.65730 & -1.64590 & -2.88700 \cr {\bf 31 }& 1 &-12.24000 & -0.91280 & -9.28050 \cr {\bf 32 }& 1 &-11.92220 & -2.52020 & -7.36510 \cr {\bf 33 }& 1 &-11.56720 & -1.58160 & -5.10110 \cr {\bf 34 }& 1 &-12.39640 & 1.48190 & -8.72780 \cr {\bf 35 }& 1 &-12.70520 & 2.91030 & -6.56380 \cr {\bf 36 }& 1 &-11.32590 & 3.21620 & -7.60000 \cr {\bf 37 }& 1 &-11.73870 & 3.87680 & -4.78280 \cr {\bf 38 }& 1 &-10.61060 & 4.51100 & -5.97280 \cr {\bf 39 }& 1 & -9.10900 & 5.00410 & -4.33000 \cr {\bf 40 }& 1 & -7.74830 & 4.48250 & -2.34900 \cr {\bf 41 }& 1 & -8.10340 & 2.23760 & -1.22870 \cr {\bf 42 }& 1 & -9.48720 & 0.52700 & -2.37440 \cr {\bf 43 }& 1 & -8.84570 & -1.14440 & -5.74780 \cr {\bf 44 }& 1 & -9.41010 & -1.29580 & -4.07170 \cr {\bf 45 }& 1 & -7.41020 & -0.28650 & -3.18600 \cr {\bf 46 }& 1 & -6.87080 & 0.20490 & -4.82810 \cr {\bf 47 }& 1 & -6.06620 & -1.94560 & -5.28620 \cr {\bf 48 }& 1 & -7.47510 & -2.69810 & -4.53620 \cr {\bf 49 }& 1 & -6.81730 & -4.29570 & -2.98970 \cr {\bf 50 }& 1 & -5.57760 & -3.87680 & -1.82790 \cr {\bf 51 }& 1 & -2.93830 & -5.63550 & -5.42490 \cr {\bf 52 }& 1 & -0.98500 & -6.98930 & -4.78240 \cr {\bf 53 }& 1 & -2.23190 & -6.85570 & -0.67940 \cr {\bf 54 }& 1 & -4.20450 & -5.54330 & -1.30390 \cr {\bf 55 }& 1 & -4.92090 & -0.70740 & -2.38060 \cr {\bf 56 }& 1 & -4.10180 & -1.42820 & -3.80960 \cr {\bf 57 }& 1 & -3.99070 & -2.22070 & -2.21770 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & -5.57169 & 0.85943 & -3.29297 \cr {\bf 1 }& 62 &-11.60592 & -0.09445 & -7.01220 \cr {\bf 2 }& 67 &-10.63450 & 1.87670 & -5.49877 \cr {\bf 3 }& 62 & -9.16132 & 2.71768 & -3.42328 \cr {\bf 4 }& 62 & -2.59210 & -6.21968 & -3.04592 \cr {\bf 5 }& 30 &-10.89890 & 0.34100 & -5.86330 \cr {\bf 6 }& 30 &-11.45770 & 1.25780 & -6.77010 \cr {\bf 7 }& 30 & -9.91390 & 3.00250 & -4.55830 \cr {\bf 8 }& 30 & -9.70780 & 1.65980 & -4.18790 \cr {\bf 9 }& 9 & -9.88150 & 0.54270 & -4.96170 \cr {\bf 10 }& 9 & -5.92090 & -2.35940 & -3.18780 \cr {\bf 11 }& 2 & -4.86140 & -4.52340 & -3.83520 \cr {\bf 12 }& 30 & -3.70720 & -5.41110 & -3.41120 \cr {\bf 13 }& 30 & -1.47350 & -6.99480 & -2.67960 \cr {\bf 14 }& 50 & -0.06570 & -7.93340 & -2.21180 \cr {\bf 15 }& 50 & -4.65730 & -1.64590 & -2.88700 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 474 & 476 & 479 & 496 \cr \+ 1068 & 1070 & 1073 & 1077 \cr \+ 1087 & 1090 & 1094 & 1664 \cr \+ 1667 & 1671 & 1681 & 1684 \cr \+ 1688 & 1702 & 1706 & 1716 \cr \smallskip % % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{Amphetamine}} {\bildelva} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.34100 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.01200 & 1.16100 & 0.00000 \cr {\bf 4 }& 6 & 1.34000 & 2.32200 & -0.00300 \cr {\bf 5 }& 6 & -0.00100 & 2.32100 & -0.00500 \cr {\bf 6 }& 6 & -0.67200 & 1.16100 & -0.00100 \cr {\bf 7 }& 6 & -2.21400 & 1.16500 & -0.02300 \cr {\bf 8 }& 6 & -2.71200 & 1.39600 & -1.46500 \cr {\bf 9 }& 6 & -4.25400 & 1.41000 & -1.48500 \cr {\bf 10 }& 7 & -2.21100 & 0.28800 & -2.38100 \cr {\bf 11 }& 1 & -0.54000 & -0.94700 & -0.00900 \cr {\bf 12 }& 1 & 1.88700 & -0.94300 & -0.00200 \cr {\bf 13 }& 1 & 3.10200 & 1.16100 & 0.00000 \cr {\bf 14 }& 1 & 1.88600 & 3.26500 & -0.00700 \cr {\bf 15 }& 1 & -0.54300 & 3.26600 & -0.01500 \cr {\bf 16 }& 1 & -2.58100 & 1.96400 & 0.62100 \cr {\bf 17 }& 1 & -2.58900 & 0.21000 & 0.34500 \cr {\bf 18 }& 1 & -2.34200 & 2.35500 & -1.82700 \cr {\bf 19 }& 1 & -4.62200 & 2.21300 & -0.84600 \cr {\bf 20 }& 1 & -4.63400 & 0.45500 & -1.12100 \cr {\bf 21 }& 1 & -4.60100 & 1.57200 & -2.50500 \cr {\bf 22 }& 1 & -2.51000 & -0.66600 & -1.99900 \cr {\bf 23 }& 1 & -1.14500 & 0.32700 & -2.46000 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 0.34154 & 1.85503 & -0.14078 \cr {\bf 1 }& 62 & 0.67000 & 1.16083 & -0.00150 \cr {\bf 2 }& 30 & -0.67200 & 1.16100 & -0.00100 \cr {\bf 3 }& 50 & -4.25400 & 1.41000 & -1.48500 \cr {\bf 4 }& 7 & -2.21100 & 0.28800 & -2.38100 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 212 & 215 & 219 & 278 \cr \+ 285 & 662 & 860 & 1256 \cr \+ 1454 & \cr \smallskip % % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{ar0016}} {\bildtolv} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.34300 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.05100 & 1.14000 & 0.00000 \cr {\bf 4 }& 6 & 1.38300 & 2.30400 & 0.00000 \cr {\bf 5 }& 6 & 0.04300 & 2.34700 & 0.00000 \cr {\bf 6 }& 6 & -0.64100 & 1.18700 & 0.00000 \cr {\bf 7 }& 6 & -1.98600 & 1.25500 & 0.00000 \cr {\bf 8 }& 8 & -2.57900 & 2.42000 & 0.00000 \cr {\bf 9 }& 6 & -2.88100 & -0.02400 & 0.00000 \cr {\bf 10 }& 1 & -0.54000 & -0.94800 & 0.00000 \cr {\bf 11 }& 1 & 1.87700 & -0.94900 & 0.00000 \cr {\bf 12 }& 1 & 3.14300 & 1.12200 & 0.00000 \cr {\bf 13 }& 1 & 1.94700 & 3.23600 & 0.00000 \cr {\bf 14 }& 1 & -0.47500 & 3.30800 & 0.00000 \cr {\bf 15 }& 1 & -2.70300 & -0.62700 & 0.89100 \cr {\bf 16 }& 1 & -2.70300 & -0.62700 & -0.89100 \cr {\bf 17 }& 1 & -3.92300 & 0.29600 & 0.00000 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 0.77994 & 1.70805 & 0.06961 \cr {\bf 1 }& 62 & 0.69650 & 1.16300 & 0.00000 \cr {\bf 2 }& 30 & -0.64100 & 1.18700 & 0.00000 \cr {\bf 3 }& 2 & -1.98600 & 1.25500 & 0.00000 \cr {\bf 4 }& 50 & -2.88100 & -0.02400 & 0.00000 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 34 & 38 & 80 & 215 \cr \+ 219 & 232 & 236 & 281 \cr \+ 285 & \cr \smallskip % % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{meklozin}} {\bildtretton} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & -7.11160 & 4.57280 & 0.64480 \cr {\bf 2 }& 6 & -6.41520 & 4.34530 & -0.54510 \cr {\bf 3 }& 6 & -5.08770 & 3.90990 & -0.50400 \cr {\bf 4 }& 6 & -4.46120 & 3.66760 & 0.72600 \cr {\bf 5 }& 6 & -5.20840 & 3.76710 & 1.90540 \cr {\bf 6 }& 6 & -6.51910 & 4.24990 & 1.86790 \cr {\bf 7 }& 17 & -8.72170 & 5.26640 & 0.60660 \cr {\bf 8 }& 6 & -2.95410 & 3.36320 & 0.76220 \cr {\bf 9 }& 6 & -2.23300 & 4.71820 & 0.44370 \cr {\bf 10 }& 6 & -2.93050 & 5.94090 & 0.44650 \cr {\bf 11 }& 6 & -2.28130 & 7.17660 & 0.36260 \cr {\bf 12 }& 6 & -0.88980 & 7.23570 & 0.27450 \cr {\bf 13 }& 6 & -0.18130 & 6.03810 & 0.18250 \cr {\bf 14 }& 6 & -0.85640 & 4.81440 & 0.18640 \cr {\bf 15 }& 7 & -2.63330 & 2.01520 & 0.17590 \cr {\bf 16 }& 6 & -3.59880 & 1.19360 & -0.60270 \cr {\bf 17 }& 6 & -3.37660 & -0.31690 & -0.33950 \cr {\bf 18 }& 7 & -1.99830 & -0.73470 & -0.69100 \cr {\bf 19 }& 6 & -1.02250 & 0.02930 & 0.12020 \cr {\bf 20 }& 6 & -1.22880 & 1.56570 & 0.03550 \cr {\bf 21 }& 6 & -1.79170 & -2.20990 & -0.65070 \cr {\bf 22 }& 6 & -1.80520 & -2.83050 & -2.05730 \cr {\bf 23 }& 6 & -0.64900 & -2.80590 & -2.84520 \cr {\bf 24 }& 6 & -0.59640 & -3.51760 & -4.04930 \cr {\bf 25 }& 6 & -1.71480 & -4.22260 & -4.49950 \cr {\bf 26 }& 6 & -2.90690 & -4.16930 & -3.76810 \cr {\bf 27 }& 6 & -2.95170 & -3.45190 & -2.56680 \cr {\bf 28 }& 6 & -4.15870 & -4.89630 & -4.26940 \cr {\bf 29 }& 1 & -6.90300 & 4.51690 & -1.49940 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 1 & -4.53560 & 3.78040 & -1.42950 \cr {\bf 31 }& 1 & -4.77290 & 3.49030 & 2.85960 \cr {\bf 32 }& 1 & -7.07590 & 4.38050 & 2.79010 \cr {\bf 33 }& 1 & -2.66840 & 3.21390 & 1.81310 \cr {\bf 34 }& 1 & -4.00910 & 6.00760 & 0.52630 \cr {\bf 35 }& 1 & -2.85110 & 8.09910 & 0.36690 \cr {\bf 36 }& 1 & -0.36970 & 8.18830 & 0.27740 \cr {\bf 37 }& 1 & 0.90130 & 6.05950 & 0.10460 \cr {\bf 38 }& 1 & -0.24930 & 3.95170 & -0.01570 \cr {\bf 39 }& 1 & -3.46690 & 1.40400 & -1.67530 \cr {\bf 40 }& 1 & -4.64910 & 1.37550 & -0.33130 \cr {\bf 41 }& 1 & -4.09360 & -0.89120 & -0.94910 \cr {\bf 42 }& 1 & -3.57220 & -0.52610 & 0.72720 \cr {\bf 43 }& 1 & -0.00080 & -0.20150 & -0.22730 \cr {\bf 44 }& 1 & -1.10890 & -0.28630 & 1.17240 \cr {\bf 45 }& 1 & -0.85540 & 1.93020 & -0.93960 \cr {\bf 46 }& 1 & -0.62630 & 1.97480 & 0.86600 \cr {\bf 47 }& 1 & -2.55280 & -2.71790 & -0.03410 \cr {\bf 48 }& 1 & -0.82020 & -2.47590 & -0.19750 \cr {\bf 49 }& 1 & 0.21930 & -2.24050 & -2.52180 \cr {\bf 50 }& 1 & 0.31490 & -3.52250 & -4.64080 \cr {\bf 51 }& 1 & -1.65250 & -4.80070 & -5.41860 \cr {\bf 52 }& 1 & -3.88660 & -3.38770 & -2.02490 \cr {\bf 53 }& 1 & -4.04830 & -5.23920 & -5.31010 \cr {\bf 54 }& 1 & -5.02770 & -4.22330 & -4.21570 \cr {\bf 55 }& 1 & -4.33510 & -5.77000 & -3.62470 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & -1.57082 & 3.76127 & 0.32708 \cr {\bf 1 }& 62 & -5.80053 & 4.08543 & 0.68250 \cr {\bf 2 }& 62 & -1.56205 & 5.98732 & 0.31603 \cr {\bf 3 }& 66 & -2.30972 & 0.62537 & -0.21693 \cr {\bf 4 }& 62 & -1.77067 & -3.49963 & -3.29770 \cr {\bf 5 }& 30 & -7.11160 & 4.57280 & 0.64480 \cr {\bf 6 }& 30 & -4.46120 & 3.66760 & 0.72600 \cr {\bf 7 }& 46 & -8.72170 & 5.26640 & 0.60660 \cr {\bf 8 }& 30 & -2.23300 & 4.71820 & 0.44370 \cr {\bf 9 }& 9 & -2.63330 & 2.01520 & 0.17590 \cr {\bf 10 }& 9 & -1.99830 & -0.73470 & -0.69100 \cr {\bf 11 }& 30 & -1.80520 & -2.83050 & -2.05730 \cr {\bf 12 }& 30 & -2.90690 & -4.16930 & -3.76810 \cr {\bf 13 }& 50 & -4.15870 & -4.89630 & -4.26940 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 476 & 479 & 483 & 500 \cr \+ 1068 & 1070 & 1073 & 1077 \cr \+ 1087 & 1090 & 1094 & 1134 \cr \+ 1662 & 1664 & 1667 & 1671 \cr \+ 1681 & 1684 & 1688 & 1728 \cr \smallskip % % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{metadon}} {\bildfjorton} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & -8.30830 & -4.92310 & 2.21700 \cr {\bf 2 }& 6 & -7.38060 & -4.48100 & 3.16320 \cr {\bf 3 }& 6 & -6.09920 & -4.13500 & 2.73490 \cr {\bf 4 }& 6 & -5.72880 & -4.33510 & 1.40120 \cr {\bf 5 }& 6 & -6.57910 & -4.98440 & 0.49130 \cr {\bf 6 }& 6 & -7.92250 & -5.07700 & 0.88070 \cr {\bf 7 }& 6 & -6.82700 & -3.11200 & -1.60050 \cr {\bf 8 }& 6 & -6.95960 & -2.09640 & -2.55660 \cr {\bf 9 }& 6 & -6.57140 & -2.31370 & -3.87990 \cr {\bf 10 }& 6 & -6.08670 & -3.57150 & -4.24220 \cr {\bf 11 }& 6 & -6.00120 & -4.59110 & -3.29040 \cr {\bf 12 }& 6 & -6.32120 & -4.37820 & -1.93870 \cr {\bf 13 }& 6 & -6.11940 & -5.52880 & -0.89840 \cr {\bf 14 }& 6 & -4.60260 & -5.99770 & -0.93230 \cr {\bf 15 }& 6 & -4.23640 & -7.50880 & -0.73980 \cr {\bf 16 }& 7 & -4.40620 & -8.04070 & 0.64280 \cr {\bf 17 }& 6 & -3.71710 & -7.34490 & 1.75400 \cr {\bf 18 }& 6 & -4.45650 & -9.51850 & 0.78990 \cr {\bf 19 }& 6 & -2.79080 & -7.78240 & -1.25680 \cr {\bf 20 }& 6 & -7.05100 & -6.65850 & -1.35530 \cr {\bf 21 }& 8 & -7.51080 & -6.69950 & -2.48600 \cr {\bf 22 }& 6 & -7.45320 & -7.75910 & -0.39340 \cr {\bf 23 }& 6 & -7.70890 & -9.11330 & -1.10790 \cr {\bf 24 }& 1 & -9.32830 & -5.13810 & 2.52320 \cr {\bf 25 }& 1 & -7.65250 & -4.39680 & 4.21300 \cr {\bf 26 }& 1 & -5.39280 & -3.70510 & 3.43770 \cr {\bf 27 }& 1 & -4.76600 & -3.94390 & 1.10530 \cr {\bf 28 }& 1 & -8.69460 & -5.25200 & 0.14200 \cr {\bf 29 }& 1 & -7.13610 & -2.87120 & -0.59240 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 1 & -7.36600 & -1.13160 & -2.27230 \cr {\bf 31 }& 1 & -6.64710 & -1.51850 & -4.61490 \cr {\bf 32 }& 1 & -5.77820 & -3.75420 & -5.26560 \cr {\bf 33 }& 1 & -5.67680 & -5.56430 & -3.64470 \cr {\bf 34 }& 1 & -3.94100 & -5.41120 & -0.28650 \cr {\bf 35 }& 1 & -4.21960 & -5.78120 & -1.93440 \cr {\bf 36 }& 1 & -4.88350 & -8.07860 & -1.42000 \cr {\bf 37 }& 1 & -3.78050 & -7.90900 & 2.69500 \cr {\bf 38 }& 1 & -4.20140 & -6.38110 & 1.93500 \cr {\bf 39 }& 1 & -2.65560 & -7.17780 & 1.53350 \cr {\bf 40 }& 1 & -5.03500 & -9.99530 & -0.01510 \cr {\bf 41 }& 1 & -4.95060 & -9.78400 & 1.73730 \cr {\bf 42 }& 1 & -3.44490 & -9.95120 & 0.79480 \cr {\bf 43 }& 1 & -2.50600 & -8.83310 & -1.09820 \cr {\bf 44 }& 1 & -2.05150 & -7.13870 & -0.75430 \cr {\bf 45 }& 1 & -2.72270 & -7.58660 & -2.34150 \cr {\bf 46 }& 1 & -8.40540 & -7.51010 & 0.09250 \cr {\bf 47 }& 1 & -6.72190 & -7.87530 & 0.41010 \cr {\bf 48 }& 1 & -7.92990 & -9.89100 & -0.35960 \cr {\bf 49 }& 1 & -6.84240 & -9.43570 & -1.70180 \cr {\bf 50 }& 1 & -8.57200 & -9.02510 & -1.78620 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & -4.69038 & -4.60319 & 0.90993 \cr {\bf 1 }& 62 & -7.00308 & -4.65593 & 1.81472 \cr {\bf 2 }& 62 & -6.46118 & -3.34382 & -2.91805 \cr {\bf 3 }& 30 & -6.57910 & -4.98440 & 0.49130 \cr {\bf 4 }& 30 & -6.32120 & -4.37820 & -1.93870 \cr {\bf 5 }& 30 & -6.11940 & -5.52880 & -0.89840 \cr {\bf 6 }& 9 & -4.40620 & -8.04070 & 0.64280 \cr {\bf 7 }& 50 & -3.71710 & -7.34490 & 1.75400 \cr {\bf 8 }& 50 & -4.45650 & -9.51850 & 0.78990 \cr {\bf 9 }& 50 & -2.79080 & -7.78240 & -1.25680 \cr {\bf 10 }& 2 & -7.05100 & -6.65850 & -1.35530 \cr {\bf 11 }& 50 & -7.70890 & -9.11330 & -1.10790 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 806 & 870 & 872 & 875 \cr \+ 879 & 1004 & 1070 & 1073 \cr \+ 1077 & 1400 & 1403 & 1407 \cr \+ 1464 & 1466 & 1469 & 1473 \cr \+ 1601 & 1605 & 1667 & 1671 \cr \smallskip % % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{morfin}} {\bildfemton} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & -7.89090 & -6.81170 & 1.25870 \cr {\bf 2 }& 6 & -7.75850 &-12.79590 & 0.69540 \cr {\bf 3 }& 6 & -7.13320 &-11.54660 & 0.67670 \cr {\bf 4 }& 6 & -7.62880 & -8.23940 & 1.80090 \cr {\bf 5 }& 6 & -9.64560 & -5.77320 & -0.31190 \cr {\bf 6 }& 6 & -7.89550 &-10.41720 & 0.49120 \cr {\bf 7 }& 6 & -9.20710 &-10.43530 & 0.04580 \cr {\bf 8 }& 6 & -9.85580 &-11.67670 & 0.08700 \cr {\bf 9 }& 6 & -9.13730 &-12.83500 & 0.43450 \cr {\bf 10 }& 8 & -7.04980 &-13.96860 & 0.95800 \cr {\bf 11 }& 8 & -5.76630 &-11.32030 & 0.78780 \cr {\bf 12 }& 6 & -5.71080 & -9.89210 & 1.08330 \cr {\bf 13 }& 6 & -4.48470 & -9.11480 & 0.52050 \cr {\bf 14 }& 8 & -3.61810 &-10.05790 & -0.13180 \cr {\bf 15 }& 6 & -4.81020 & -7.95740 & -0.41000 \cr {\bf 16 }& 6 & -6.00640 & -7.72080 & -0.96720 \cr {\bf 17 }& 6 & -7.17380 & -8.63390 & -0.72890 \cr {\bf 18 }& 6 & -7.05800 & -9.19780 & 0.70430 \cr {\bf 19 }& 6 & -8.62510 & -8.05900 & -0.84050 \cr {\bf 20 }& 6 & -9.75570 & -9.10450 & -0.48970 \cr {\bf 21 }& 7 & -8.76520 & -6.89870 & 0.07180 \cr {\bf 22 }& 1 &-10.90940 &-11.74200 & -0.15870 \cr {\bf 23 }& 1 & -9.65740 &-13.78550 & 0.49750 \cr {\bf 24 }& 1 & -6.11310 &-13.81920 & 1.04830 \cr {\bf 25 }& 1 & -5.63190 & -9.94700 & 2.18310 \cr {\bf 26 }& 1 & -3.94200 & -8.66900 & 1.37450 \cr {\bf 27 }& 1 & -2.80240 & -9.66710 & -0.43140 \cr {\bf 28 }& 1 & -3.99740 & -7.26670 & -0.64170 \cr {\bf 29 }& 1 & -6.14580 & -6.86060 & -1.62480 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 1 & -7.04190 & -9.40460 & -1.51320 \cr {\bf 31 }& 1 & -8.75460 & -7.69710 & -1.87550 \cr {\bf 32 }& 1 &-10.35250 & -9.33130 & -1.38700 \cr {\bf 33 }& 1 &-10.43470 & -8.69800 & 0.27590 \cr {\bf 34 }& 1 & -8.37430 & -6.21730 & 2.05150 \cr {\bf 35 }& 1 & -6.94820 & -6.30830 & 0.99330 \cr {\bf 36 }& 1 & -8.58870 & -8.63540 & 2.17130 \cr {\bf 37 }& 1 & -6.95700 & -8.14710 & 2.66730 \cr {\bf 38 }& 1 &-10.65530 & -6.15890 & -0.52080 \cr {\bf 39 }& 1 & -9.25400 & -5.28680 & -1.21770 \cr {\bf 40 }& 1 & -9.72170 & -5.01750 & 0.48490 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & -6.35567 & -7.83601 & 0.86498 \cr {\bf 1 }& 66 & -7.85697 & -7.97342 & 0.37772 \cr {\bf 2 }& 62 & -8.49790 &-11.61778 & 0.40510 \cr {\bf 3 }& 65 & -6.71276 &-10.47480 & 0.74866 \cr {\bf 4 }& 66 & -8.28587 & -9.30795 & -0.13630 \cr {\bf 5 }& 66 & -5.87398 & -8.75280 & 0.03367 \cr {\bf 6 }& 20 & -5.40830 & -7.83910 & -0.68860 \cr {\bf 7 }& 30 & -7.75850 &-12.79590 & 0.69540 \cr {\bf 8 }& 30 & -7.13320 &-11.54660 & 0.67670 \cr {\bf 9 }& 50 & -9.64560 & -5.77320 & -0.31190 \cr {\bf 10 }& 30 & -7.89550 &-10.41720 & 0.49120 \cr {\bf 11 }& 30 & -9.20710 &-10.43530 & 0.04580 \cr {\bf 12 }& 4 & -7.04980 &-13.96860 & 0.95800 \cr {\bf 13 }& 3 & -5.76630 &-11.32030 & 0.78780 \cr {\bf 14 }& 4 & -3.61810 &-10.05790 & -0.13180 \cr {\bf 15 }& 30 & -7.05800 & -9.19780 & 0.70430 \cr {\bf 16 }& 9 & -8.76520 & -6.89870 & 0.07180 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 325 & 894 & 919 & 1009 \cr \+ 1075 & 1403 & 1407 & 1449 \cr \+ 1466 & 1469 & 1473 & 1488 \cr \+ 1598 & 1601 & 1603 & 1605 \cr \+ 1664 & 1667 & 1669 & 1671 \cr \smallskip % % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{noskapin}} {\bildsexton} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 &-20.22070 & -1.08840 & -2.90380 \cr {\bf 2 }& 8 &-19.70120 & -2.25890 & -3.60210 \cr {\bf 3 }& 6 &-18.36210 & -2.08310 & -3.31950 \cr {\bf 4 }& 6 &-18.05940 & -0.90060 & -2.69660 \cr {\bf 5 }& 8 &-19.19290 & -0.12230 & -2.52460 \cr {\bf 6 }& 6 &-17.37070 & -2.99840 & -3.62350 \cr {\bf 7 }& 6 &-16.06350 & -2.67280 & -3.24960 \cr {\bf 8 }& 6 &-15.71580 & -1.47640 & -2.58060 \cr {\bf 9 }& 6 &-16.75360 & -0.56370 & -2.30520 \cr {\bf 10 }& 6 &-15.02110 & -3.72990 & -3.59730 \cr {\bf 11 }& 6 &-13.90560 & -3.66260 & -2.56100 \cr {\bf 12 }& 7 &-13.37710 & -2.30030 & -2.72550 \cr {\bf 13 }& 6 &-14.23160 & -1.22790 & -2.10920 \cr {\bf 14 }& 6 &-13.41800 & 0.11920 & -2.27530 \cr {\bf 15 }& 8 &-12.28730 & -0.21650 & -1.41230 \cr {\bf 16 }& 6 &-11.79130 & 0.83210 & -0.77330 \cr {\bf 17 }& 6 &-12.58970 & 2.04460 & -1.09710 \cr {\bf 18 }& 6 &-13.63570 & 1.61570 & -1.90190 \cr {\bf 19 }& 6 &-12.33970 & 3.36050 & -0.72190 \cr {\bf 20 }& 6 &-13.27170 & 4.32290 & -1.11890 \cr {\bf 21 }& 6 &-14.38720 & 3.91920 & -1.87880 \cr {\bf 22 }& 6 &-14.55970 & 2.58850 & -2.30020 \cr {\bf 23 }& 8 &-13.04620 & 5.64490 & -0.73370 \cr {\bf 24 }& 6 &-13.50820 & 6.75310 & -1.51100 \cr {\bf 25 }& 8 &-11.18690 & 3.69150 & -0.00240 \cr {\bf 26 }& 6 &-10.18030 & 4.39790 & -0.74940 \cr {\bf 27 }& 8 &-10.82680 & 0.79390 & -0.02680 \cr {\bf 28 }& 8 &-16.48000 & 0.63290 & -1.63320 \cr {\bf 29 }& 6 &-17.51810 & 1.59520 & -1.36430 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 6 &-11.88680 & -2.30390 & -2.80950 \cr {\bf 31 }& 1 &-20.70170 & -1.43530 & -1.97360 \cr {\bf 32 }& 1 &-20.97280 & -0.58370 & -3.52890 \cr {\bf 33 }& 1 &-17.61550 & -3.92600 & -4.13360 \cr {\bf 34 }& 1 &-14.64090 & -3.47220 & -4.59820 \cr {\bf 35 }& 1 &-15.42790 & -4.75260 & -3.61790 \cr {\bf 36 }& 1 &-13.18790 & -4.46090 & -2.80600 \cr {\bf 37 }& 1 &-14.26190 & -3.84240 & -1.53250 \cr {\bf 38 }& 1 &-14.30690 & -1.39720 & -1.02500 \cr {\bf 39 }& 1 &-13.12650 & 0.20870 & -3.32800 \cr {\bf 40 }& 1 &-15.13170 & 4.65620 & -2.15690 \cr {\bf 41 }& 1 &-15.38590 & 2.33510 & -2.95190 \cr {\bf 42 }& 1 &-13.01550 & 7.64320 & -1.09910 \cr {\bf 43 }& 1 &-14.59270 & 6.86540 & -1.40110 \cr {\bf 44 }& 1 &-13.23180 & 6.64360 & -2.56890 \cr {\bf 45 }& 1 & -9.25150 & 4.43520 & -0.16180 \cr {\bf 46 }& 1 &-10.49170 & 5.42840 & -0.96760 \cr {\bf 47 }& 1 & -9.95950 & 3.88860 & -1.69680 \cr {\bf 48 }& 1 &-17.03960 & 2.43700 & -0.85520 \cr {\bf 49 }& 1 &-18.27950 & 1.18860 & -0.68250 \cr {\bf 50 }& 1 &-17.98340 & 1.98400 & -2.28540 \cr {\bf 51 }& 1 &-11.53100 & -3.09140 & -3.49250 \cr {\bf 52 }& 1 &-11.45660 & -2.49890 & -1.80900 \cr {\bf 53 }& 1 &-11.45210 & -1.38910 & -3.24320 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & -13.04726 & 2.35871 & -1.51467 \cr {\bf 1 }& 65 &-19.10726 & -1.29066 & -3.00932 \cr {\bf 2 }& 62 &-17.05418 & -1.78250 & -2.96250 \cr {\bf 3 }& 66 &-14.71912 & -2.51165 & -2.80387 \cr {\bf 4 }& 65 &-12.74440 & 0.87902 & -1.49198 \cr {\bf 5 }& 62 &-13.46395 & 2.97523 & -1.50313 \cr {\bf 6 }& 3 &-19.70120 & -2.25890 & -3.60210 \cr {\bf 7 }& 30 &-18.36210 & -2.08310 & -3.31950 \cr {\bf 8 }& 30 &-18.05940 & -0.90060 & -2.69660 \cr {\bf 9 }& 3 &-19.19290 & -0.12230 & -2.52460 \cr {\bf 10 }& 30 &-16.06350 & -2.67280 & -3.24960 \cr {\bf 11 }& 30 &-15.71580 & -1.47640 & -2.58060 \cr {\bf 12 }& 30 &-16.75360 & -0.56370 & -2.30520 \cr {\bf 13 }& 9 &-13.37710 & -2.30030 & -2.72550 \cr {\bf 14 }& 5 &-11.79130 & 0.83210 & -0.77330 \cr {\bf 15 }& 30 &-12.58970 & 2.04460 & -1.09710 \cr {\bf 16 }& 30 &-13.63570 & 1.61570 & -1.90190 \cr {\bf 17 }& 30 &-12.33970 & 3.36050 & -0.72190 \cr {\bf 18 }& 30 &-13.27170 & 4.32290 & -1.11890 \cr {\bf 19 }& 3 &-13.04620 & 5.64490 & -0.73370 \cr {\bf 20 }& 50 &-13.50820 & 6.75310 & -1.51100 \cr {\bf 21 }& 3 &-11.18690 & 3.69150 & -0.00240 \cr {\bf 22 }& 50 &-10.18030 & 4.39790 & -0.74940 \cr {\bf 23 }& 3 &-16.48000 & 0.63290 & -1.63320 \cr {\bf 24 }& 50 &-17.51810 & 1.59520 & -1.36430 \cr {\bf 25 }& 50 &-11.88680 & -2.30390 & -2.80950 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 293 & 359 & 475 & 491 \cr \+ 557 & 872 & 887 & 953 \cr \+ 1068 & 1069 & 1070 & 1073 \cr \+ 1085 & 1466 & 1481 & 1662 \cr \+ 1663 & 1664 & 1667 & 1679 \cr \smallskip % % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{oxotremorin}} {\bildsjutton} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & -6.55270 & -1.04000 & -2.60210 \cr {\bf 2 }& 6 & -7.58730 & -0.88430 & -1.46000 \cr {\bf 3 }& 6 & -6.88530 & 0.12360 & -0.59360 \cr {\bf 4 }& 7 & -5.56610 & 0.10270 & -0.86030 \cr {\bf 5 }& 6 & -5.18430 & -0.83190 & -1.90700 \cr {\bf 6 }& 6 & -4.64830 & 0.98090 & -0.14310 \cr {\bf 7 }& 6 & -3.27130 & 0.52960 & -0.29440 \cr {\bf 8 }& 6 & -2.13860 & 0.14700 & -0.42800 \cr {\bf 9 }& 6 & -0.76920 & -0.32280 & -0.59700 \cr {\bf 10 }& 7 & -0.55480 & -1.55420 & 0.19270 \cr {\bf 11 }& 6 & -1.47140 & -2.68430 & -0.07080 \cr {\bf 12 }& 6 & -0.70570 & -3.90390 & 0.48710 \cr {\bf 13 }& 6 & 0.73770 & -3.59200 & 0.04520 \cr {\bf 14 }& 6 & 0.83260 & -2.06570 & 0.28290 \cr {\bf 15 }& 8 & -7.45860 & 0.83330 & 0.21760 \cr {\bf 16 }& 1 & -6.70610 & -0.22570 & -3.33120 \cr {\bf 17 }& 1 & -6.62960 & -2.00660 & -3.12590 \cr {\bf 18 }& 1 & -7.69890 & -1.82290 & -0.89340 \cr {\bf 19 }& 1 & -8.57230 & -0.54010 & -1.81540 \cr {\bf 20 }& 1 & -4.81360 & -1.76470 & -1.45270 \cr {\bf 21 }& 1 & -4.42680 & -0.42840 & -2.59770 \cr {\bf 22 }& 1 & -4.73560 & 2.00120 & -0.54490 \cr {\bf 23 }& 1 & -4.88100 & 0.99170 & 0.93250 \cr {\bf 24 }& 1 & -0.09210 & 0.47010 & -0.24530 \cr {\bf 25 }& 1 & -0.58030 & -0.50750 & -1.66560 \cr {\bf 26 }& 1 & -2.44650 & -2.54460 & 0.42190 \cr {\bf 27 }& 1 & -1.63100 & -2.80500 & -1.15490 \cr {\bf 28 }& 1 & -1.08000 & -4.86780 & 0.10530 \cr {\bf 29 }& 1 & -0.75730 & -3.90360 & 1.58880 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 1 & 0.83640 & -3.81060 & -1.03080 \cr {\bf 31 }& 1 & 1.49900 & -4.16980 & 0.59470 \cr {\bf 32 }& 1 & 1.53120 & -1.59780 & -0.42950 \cr {\bf 33 }& 1 & 1.18210 & -1.86010 & 1.30650 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & -0.97742 & -0.24993 & 0.05492 \cr {\bf 1 }& 65 & -6.35514 & -0.50598 & -1.48460 \cr {\bf 2 }& 65 & -0.23232 & -2.76002 & 0.18742 \cr {\bf 3 }& 21 & -2.70495 & 0.33830 & -0.36120 \cr {\bf 4 }& 13 & -6.88530 & 0.12360 & -0.59360 \cr {\bf 5 }& 30 & -3.27130 & 0.52960 & -0.29440 \cr {\bf 6 }& 30 & -2.13860 & 0.14700 & -0.42800 \cr {\bf 7 }& 9 & -0.55480 & -1.55420 & 0.19270 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 210 & 215 & 276 & 281 \cr \+ 408 & 410 & 413 & 430 \cr \+ 474 & 476 & 479 & 496 \cr \+ 809 & 875 & 1004 & 1007 \cr \+ 1024 & 1070 & 1073 & 1090 \cr \smallskip % % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{atrazine}} {\bildarton} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 3.24500 & -1.41900 & -1.35100 \cr {\bf 2 }& 6 & 4.08600 & -2.34100 & -2.22800 \cr {\bf 3 }& 7 & 1.81800 & -1.67700 & -1.59600 \cr {\bf 4 }& 6 & 0.83500 & -0.93900 & -0.89400 \cr {\bf 5 }& 7 & -0.46500 & -1.17400 & -1.11700 \cr {\bf 6 }& 6 & -1.39600 & -0.47600 & -0.45300 \cr {\bf 7 }& 7 & -1.02600 & 0.45700 & 0.43500 \cr {\bf 8 }& 6 & 0.27400 & 0.69200 & 0.65900 \cr {\bf 9 }& 7 & 1.20500 & -0.00600 & -0.00600 \cr {\bf 10 }& 17 & 0.75400 & 1.90400 & 1.81200 \cr {\bf 11 }& 7 & -2.76900 & -0.72400 & -0.68900 \cr {\bf 12 }& 6 & -3.79000 & 0.04200 & 0.04000 \cr {\bf 13 }& 6 & -5.17800 & -0.41700 & -0.39700 \cr {\bf 14 }& 6 & -3.62600 & -0.19000 & 1.53900 \cr {\bf 15 }& 1 & 1.54000 & -2.38000 & -2.26500 \cr {\bf 16 }& 1 & -3.04700 & -1.42700 & -1.35800 \cr {\bf 17 }& 1 & -3.67300 & 1.10200 & -0.17800 \cr {\bf 18 }& 1 & 3.47200 & -0.38300 & -1.59000 \cr {\bf 19 }& 1 & 3.47200 & -1.60700 & -0.30300 \cr {\bf 20 }& 1 & 5.14200 & -2.15000 & -2.04700 \cr {\bf 21 }& 1 & 3.85800 & -3.37800 & -1.98800 \cr {\bf 22 }& 1 & 3.85800 & -2.15300 & -3.27500 \cr {\bf 23 }& 1 & -5.93400 & 0.15000 & 0.14300 \cr {\bf 24 }& 1 & -5.29500 & -0.25100 & -1.46600 \cr {\bf 25 }& 1 & -5.29500 & -1.47600 & -0.17900 \cr {\bf 26 }& 1 & -4.38100 & 0.37700 & 2.07900 \cr {\bf 27 }& 1 & -2.63600 & 0.13700 & 1.85100 \cr {\bf 28 }& 1 & -3.74300 & -1.24900 & 1.75700 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 1.51737 & -0.05620 & 0.32261 \cr {\bf 1 }& 62 & -0.09550 & -0.24100 & -0.22933 \cr {\bf 2 }& 50 & 4.08600 & -2.34100 & -2.22800 \cr {\bf 3 }& 8 & 1.81800 & -1.67700 & -1.59600 \cr {\bf 4 }& 30 & 0.83500 & -0.93900 & -0.89400 \cr {\bf 5 }& 16 & -0.46500 & -1.17400 & -1.11700 \cr {\bf 6 }& 30 & -1.39600 & -0.47600 & -0.45300 \cr {\bf 7 }& 16 & -1.02600 & 0.45700 & 0.43500 \cr {\bf 8 }& 30 & 0.27400 & 0.69200 & 0.65900 \cr {\bf 9 }& 16 & 1.20500 & -0.00600 & -0.00600 \cr {\bf 10 }& 46 & 0.75400 & 1.90400 & 1.81200 \cr {\bf 11 }& 8 & -2.76900 & -0.72400 & -0.68900 \cr {\bf 12 }& 50 & -5.17800 & -0.41700 & -0.39700 \cr {\bf 13 }& 50 & -3.62600 & -0.19000 & 1.53900 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 280 & 283 & 408 & 464 \cr \+ 474 & 478 & 481 & 806 \cr \+ 872 & 874 & 877 & 1002 \cr \+ 1058 & 1068 & 1072 & 1075 \cr \+ 1586 & 1596 & 1652 & 1662 \cr \smallskip % % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{Benalcohol}} {\bildnitton} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.34200 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.00800 & 1.15800 & 0.00000 \cr {\bf 4 }& 6 & 1.34600 & 2.31900 & -0.00200 \cr {\bf 5 }& 6 & 0.00400 & 2.32300 & -0.00200 \cr {\bf 6 }& 6 & -0.67700 & 1.16200 & 0.00400 \cr {\bf 7 }& 6 & -2.21400 & 1.16600 & -0.00700 \cr {\bf 8 }& 8 & -2.69900 & 1.21900 & -1.42000 \cr {\bf 9 }& 1 & -0.55200 & -0.94100 & -0.00400 \cr {\bf 10 }& 1 & 1.87400 & -0.95100 & -0.00100 \cr {\bf 11 }& 1 & 3.09700 & 1.15600 & 0.00000 \cr {\bf 12 }& 1 & 1.88100 & 3.26800 & -0.00600 \cr {\bf 13 }& 1 & -0.54600 & 3.26500 & -0.00800 \cr {\bf 14 }& 1 & -2.58900 & 2.03700 & 0.53100 \cr {\bf 15 }& 1 & -2.59500 & 0.26200 & 0.46700 \cr {\bf 16 }& 1 & -3.74900 & 1.22300 & -1.42100 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 0.92571 & 1.81203 & 0.05403 \cr {\bf 1 }& 62 & 0.67050 & 1.16033 & 0.00000 \cr {\bf 2 }& 30 & -0.67700 & 1.16200 & 0.00400 \cr {\bf 3 }& 4 & -2.69900 & 1.21900 & -1.42000 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 36 & 102 & 234 & 261 \cr \+ 300 & \cr \smallskip % % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{prokain}} {\bildtjugo} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 7 &-13.23830 & -4.26390 & 5.14990 \cr {\bf 2 }& 6 &-12.06090 & -3.51620 & 4.94610 \cr {\bf 3 }& 6 &-11.83590 & -2.35180 & 5.68510 \cr {\bf 4 }& 6 &-10.67500 & -1.60390 & 5.47320 \cr {\bf 5 }& 6 & -9.74050 & -2.01420 & 4.51790 \cr {\bf 6 }& 6 & -9.95890 & -3.19000 & 3.79450 \cr {\bf 7 }& 6 &-11.11860 & -3.93990 & 4.00570 \cr {\bf 8 }& 6 & -8.49940 & -1.19170 & 4.26170 \cr {\bf 9 }& 8 & -8.32190 & -0.17010 & 4.90860 \cr {\bf 10 }& 8 & -7.63220 & -1.60770 & 3.32990 \cr {\bf 11 }& 6 & -6.52140 & -0.71400 & 3.17430 \cr {\bf 12 }& 6 & -5.56590 & -1.27730 & 2.10670 \cr {\bf 13 }& 7 & -5.11170 & -0.18890 & 1.22980 \cr {\bf 14 }& 6 & -3.68660 & -0.38860 & 0.92820 \cr {\bf 15 }& 6 & -2.94560 & 0.95640 & 1.04200 \cr {\bf 16 }& 6 & -5.90410 & -0.20430 & -0.00980 \cr {\bf 17 }& 6 & -5.65770 & 1.08400 & -0.81820 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & -8.13066 & -1.43077 & 3.18072 \cr {\bf 1 }& 62 &-10.89830 & -2.76933 & 4.73708 \cr {\bf 2 }& 7 &-13.23830 & -4.26390 & 5.14990 \cr {\bf 3 }& 30 &-12.06090 & -3.51620 & 4.94610 \cr {\bf 4 }& 30 & -9.74050 & -2.01420 & 4.51790 \cr {\bf 5 }& 5 & -8.49940 & -1.19170 & 4.26170 \cr {\bf 6 }& 9 & -5.11170 & -0.18890 & 1.22980 \cr {\bf 7 }& 50 & -2.94560 & 0.95640 & 1.04200 \cr {\bf 8 }& 50 & -5.65770 & 1.08400 & -0.81820 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 86 & 213 & 230 & 269 \cr \+ 279 & 284 & 296 & 406 \cr \+ 411 & 413 & 417 & 477 \cr \+ 680 & 878 & 992 & 1007 \cr \+ 1011 & 1464 & 1586 & 1598 \cr \smallskip % % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{simanneal}} {\bildtjugoett} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & -7.02360 & -2.51420 & 0.63560 \cr {\bf 2 }& 6 & -6.95480 & -3.89870 & 1.31040 \cr {\bf 3 }& 6 & -6.24730 & -3.55740 & 2.66630 \cr {\bf 4 }& 6 & -4.73080 & -3.78630 & 2.37380 \cr {\bf 5 }& 6 & -4.08240 & -2.65180 & 1.50990 \cr {\bf 6 }& 6 & -4.91690 & -1.34090 & 1.40390 \cr {\bf 7 }& 6 & -6.42120 & -1.55490 & 1.71240 \cr {\bf 8 }& 7 & -6.60650 & -2.14960 & 3.07180 \cr {\bf 9 }& 6 & -5.88650 & -1.44670 & 4.23130 \cr {\bf 10 }& 6 & -8.08990 & -2.09170 & 3.37900 \cr {\bf 11 }& 6 & -6.15170 & 0.10460 & 4.27500 \cr {\bf 12 }& 6 & -4.38540 & -1.61940 & 4.71360 \cr {\bf 13 }& 8 & -3.77970 & -3.02330 & 0.14450 \cr {\bf 14 }& 6 & -2.72780 & -3.85580 & 0.01520 \cr {\bf 15 }& 8 & -2.34050 & -4.56380 & 0.94170 \cr {\bf 16 }& 6 & -1.99000 & -3.80040 & -1.31230 \cr {\bf 17 }& 6 & -2.72700 & -4.36940 & -2.55060 \cr {\bf 18 }& 8 & -2.10810 & -3.81870 & -3.73830 \cr {\bf 19 }& 6 & -0.50450 & -4.26430 & -1.28610 \cr {\bf 20 }& 6 & 0.45980 & -3.51880 & -1.96960 \cr {\bf 21 }& 6 & 1.81650 & -3.83760 & -1.89240 \cr {\bf 22 }& 6 & 2.24010 & -4.92960 & -1.13380 \cr {\bf 23 }& 6 & 1.28030 & -5.72120 & -0.49690 \cr {\bf 24 }& 6 & -0.07900 & -5.41720 & -0.60000 \cr {\bf 25 }& 1 & -8.06810 & -2.27090 & 0.37910 \cr {\bf 26 }& 1 & -6.45250 & -2.50380 & -0.30680 \cr {\bf 27 }& 1 & -6.43660 & -4.62380 & 0.65800 \cr {\bf 28 }& 1 & -7.95470 & -4.33370 & 1.45990 \cr {\bf 29 }& 1 & -6.56520 & -4.29760 & 3.42860 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 1 & -4.19800 & -3.96280 & 3.31010 \cr {\bf 31 }& 1 & -4.57230 & -4.74790 & 1.86060 \cr {\bf 32 }& 1 & -3.13070 & -2.34880 & 1.97670 \cr {\bf 33 }& 1 & -4.81880 & -0.87530 & 0.41450 \cr {\bf 34 }& 1 & -4.50860 & -0.57080 & 2.07160 \cr {\bf 35 }& 1 & -6.93530 & -0.59050 & 1.58490 \cr {\bf 36 }& 1 & -6.35140 & -1.86370 & 5.14730 \cr {\bf 37 }& 1 & -8.74820 & -2.60330 & 2.67660 \cr {\bf 38 }& 1 & -8.47860 & -1.06360 & 3.37770 \cr {\bf 39 }& 1 & -8.33760 & -2.54330 & 4.35680 \cr {\bf 40 }& 1 & -5.55380 & 0.60710 & 5.04210 \cr {\bf 41 }& 1 & -7.19310 & 0.33840 & 4.50830 \cr {\bf 42 }& 1 & -5.91020 & 0.62870 & 3.34870 \cr {\bf 43 }& 1 & -4.24930 & -1.09390 & 5.68200 \cr {\bf 44 }& 1 & -4.06220 & -2.63400 & 4.97210 \cr {\bf 45 }& 1 & -3.64810 & -1.15500 & 4.04670 \cr {\bf 46 }& 1 & -1.97580 & -2.71820 & -1.49450 \cr {\bf 47 }& 1 & -3.79630 & -4.08260 & -2.51720 \cr {\bf 48 }& 1 & -2.64570 & -5.46970 & -2.55100 \cr {\bf 49 }& 1 & -2.53720 & -4.05640 & -4.55730 \cr {\bf 50 }& 1 & 0.16060 & -2.67300 & -2.58370 \cr {\bf 51 }& 1 & 2.55250 & -3.23480 & -2.42190 \cr {\bf 52 }& 1 & 3.30320 & -5.14810 & -1.02820 \cr {\bf 53 }& 1 & 1.60770 & -6.57710 & 0.08800 \cr {\bf 54 }& 1 & -0.81120 & -6.08140 & -0.15200 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & -1.95272 & -1.86960 & 2.77478 \cr {\bf 1 }& 65 & -6.65068 & -2.73496 & 1.87930 \cr {\bf 2 }& 67 & -5.79889 & -2.78603 & 1.60824 \cr {\bf 3 }& 66 & -5.50085 & -2.50682 & 2.12302 \cr {\bf 4 }& 62 & 0.86887 & -4.61478 & -1.22980 \cr {\bf 5 }& 10 & -6.60650 & -2.14960 & 3.07180 \cr {\bf 6 }& 50 & -8.08990 & -2.09170 & 3.37900 \cr {\bf 7 }& 50 & -6.15170 & 0.10460 & 4.27500 \cr {\bf 8 }& 50 & -4.38540 & -1.61940 & 4.71360 \cr {\bf 9 }& 5 & -2.72780 & -3.85580 & 0.01520 \cr {\bf 10 }& 4 & -2.10810 & -3.81870 & -3.73830 \cr {\bf 11 }& 30 & -0.50450 & -4.26430 & -1.28610 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 318 & 1075 & 1110 & 1118 \cr \+ 1598 & 1601 & 1605 & 1621 \cr \+ 1636 & 1640 & 1664 & 1667 \cr \+ 1669 & 1671 & 1684 & 1687 \cr \+ 1702 & 1704 & 1706 & 1712 \cr \smallskip % % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{terfenadin}} {\bildtjugotva} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 13.99180 &-16.85750 & 12.62650 \cr {\bf 2 }& 6 & 13.94210 &-17.10030 & 11.25030 \cr {\bf 3 }& 6 & 14.01220 &-16.05760 & 10.31260 \cr {\bf 4 }& 6 & 14.14660 &-14.75500 & 10.82300 \cr {\bf 5 }& 6 & 14.20580 &-14.50100 & 12.19550 \cr {\bf 6 }& 6 & 14.12940 &-15.55520 & 13.10650 \cr {\bf 7 }& 6 & 16.43180 &-15.69500 & 8.65970 \cr {\bf 8 }& 6 & 13.93890 &-16.33420 & 8.77860 \cr {\bf 9 }& 8 & 13.20920 &-17.55390 & 8.52560 \cr {\bf 10 }& 6 & 15.35690 &-16.44570 & 8.16470 \cr {\bf 11 }& 6 & 17.72080 &-15.84580 & 8.14120 \cr {\bf 12 }& 6 & 17.95290 &-16.73960 & 7.09400 \cr {\bf 13 }& 6 & 16.88770 &-17.46950 & 6.56410 \cr {\bf 14 }& 6 & 15.60230 &-17.31480 & 7.09070 \cr {\bf 15 }& 6 & 13.10450 &-15.25050 & 8.01400 \cr {\bf 16 }& 6 & 12.91640 &-15.57830 & 6.50430 \cr {\bf 17 }& 6 & 12.02230 &-14.51970 & 5.80770 \cr {\bf 18 }& 7 & 10.70160 &-14.41920 & 6.47850 \cr {\bf 19 }& 6 & 10.84500 &-14.05140 & 7.90720 \cr {\bf 20 }& 6 & 11.69430 &-15.10910 & 8.65010 \cr {\bf 21 }& 6 & 9.70990 &-13.64140 & 5.68760 \cr {\bf 22 }& 6 & 8.31510 &-13.53620 & 6.36610 \cr {\bf 23 }& 6 & 7.21960 &-13.00900 & 5.40050 \cr {\bf 24 }& 6 & 5.89230 &-12.66900 & 6.14100 \cr {\bf 25 }& 6 & 4.84010 &-12.09720 & 5.18620 \cr {\bf 26 }& 6 & 5.09590 &-11.92330 & 3.82340 \cr {\bf 27 }& 6 & 4.11350 &-11.39290 & 2.98370 \cr {\bf 28 }& 6 & 2.85540 &-11.04480 & 3.48610 \cr {\bf 29 }& 6 & 2.60650 &-11.21170 & 4.85110 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \leavevmode \vbox{\hsize=0.75\hsize {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 6 & 3.58840 &-11.73880 & 5.69320 \cr {\bf 31 }& 8 & 5.29470 &-13.82870 & 6.74650 \cr {\bf 32 }& 6 & 1.77430 &-10.49430 & 2.53770 \cr {\bf 33 }& 6 & 2.38090 & -9.33920 & 1.69130 \cr {\bf 34 }& 6 & 0.55810 & -9.94620 & 3.34240 \cr {\bf 35 }& 6 & 1.31630 &-11.65320 & 1.60880 \cr {\bf 36 }& 1 & 13.92490 &-17.68390 & 13.32790 \cr {\bf 37 }& 1 & 13.84790 &-18.13330 & 10.94610 \cr {\bf 38 }& 1 & 14.21400 &-13.89790 & 10.16630 \cr {\bf 39 }& 1 & 14.31370 &-13.48230 & 12.55600 \cr {\bf 40 }& 1 & 14.17920 &-15.36310 & 14.17340 \cr {\bf 41 }& 1 & 16.29400 &-14.97850 & 9.45670 \cr {\bf 42 }& 1 & 13.67120 &-18.35410 & 8.74620 \cr {\bf 43 }& 1 & 18.54340 &-15.26810 & 8.55270 \cr {\bf 44 }& 1 & 18.95410 &-16.86480 & 6.69530 \cr {\bf 45 }& 1 & 17.05760 &-18.15820 & 5.74210 \cr {\bf 46 }& 1 & 14.79640 &-17.88500 & 6.64270 \cr {\bf 47 }& 1 & 13.62330 &-14.28010 & 8.03910 \cr {\bf 48 }& 1 & 12.43790 &-16.56270 & 6.38100 \cr {\bf 49 }& 1 & 13.89020 &-15.59570 & 5.98850 \cr {\bf 50 }& 1 & 11.89740 &-14.82390 & 4.75510 \cr {\bf 51 }& 1 & 12.52690 &-13.53910 & 5.81840 \cr {\bf 52 }& 1 & 9.87510 &-14.04690 & 8.42510 \cr {\bf 53 }& 1 & 11.29640 &-13.05050 & 8.00430 \cr {\bf 54 }& 1 & 11.16560 &-16.07490 & 8.59650 \cr {\bf 55 }& 1 & 11.75690 &-14.81710 & 9.70970 \cr {\bf 56 }& 1 & 9.57020 &-14.16230 & 4.72600 \cr {\bf 57 }& 1 & 10.09890 &-12.63090 & 5.48310 \cr {\bf 58 }& 1 & 8.36440 &-12.83930 & 7.21810 \cr {\bf 59 }& 1 & 8.03720 &-14.53980 & 6.72810 \cr {\bf 60 }& 1 & 7.01930 &-13.76500 & 4.62490 \cr {\bf 61 }& 1 & 7.59910 &-12.09750 & 4.90890 \cr {\bf 62 }& 1 & 6.07660 &-11.89640 & 6.90940 \cr {\bf 63 }& 1 & 5.81060 &-14.19500 & 7.45550 \cr {\bf 64 }& 1 & 1.62590 & -8.91840 & 1.00960 \cr {\bf 65 }& 1 & 3.23030 & -9.69420 & 1.08730 \cr {\bf 66 }& 1 & 2.73800 & -8.53720 & 2.35590 \cr {\bf 67 }& 1 & 0.08940 &-10.74360 & 3.94060 \cr {\bf 68 }& 1 & -0.20140 & -9.53390 & 2.66030 \cr {\bf 69 }& 1 & 0.87950 & -9.14270 & 4.02440 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 70 }& 1 & 2.16420 &-12.03010 & 1.01460 \cr {\bf 71 }& 1 & 0.92280 &-12.48650 & 2.21170 \cr {\bf 72 }& 1 & 0.52920 &-11.31510 & 0.91710 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 13.12405 & -12.47317 & 8.51440 \cr {\bf 1 }& 62 & 14.07132 &-15.80443 & 11.71907 \cr {\bf 2 }& 62 & 16.65873 &-16.58507 & 7.61907 \cr {\bf 3 }& 66 & 11.88068 &-14.82137 & 7.22697 \cr {\bf 4 }& 62 & 3.84997 &-11.56812 & 4.33728 \cr {\bf 5 }& 30 & 14.01220 &-16.05760 & 10.31260 \cr {\bf 6 }& 30 & 13.93890 &-16.33420 & 8.77860 \cr {\bf 7 }& 4 & 13.20920 &-17.55390 & 8.52560 \cr {\bf 8 }& 30 & 15.35690 &-16.44570 & 8.16470 \cr {\bf 9 }& 9 & 10.70160 &-14.41920 & 6.47850 \cr {\bf 10 }& 30 & 4.84010 &-12.09720 & 5.18620 \cr {\bf 11 }& 30 & 2.85540 &-11.04480 & 3.48610 \cr {\bf 12 }& 4 & 5.29470 &-13.82870 & 6.74650 \cr {\bf 13 }& 30 & 1.77430 &-10.49430 & 2.53770 \cr {\bf 14 }& 50 & 2.38090 & -9.33920 & 1.69130 \cr {\bf 15 }& 50 & 0.55810 & -9.94620 & 3.34240 \cr {\bf 16 }& 50 & 1.31630 &-11.65320 & 1.60880 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 476 & 479 & 481 & 483 \cr \+ 496 & 498 & 500 & 525 \cr \+ 542 & 547 & 564 & 1073 \cr \+ 1075 & 1077 & 1090 & 1092 \cr \+ 1094 & 1119 & 1141 & 1158 \cr \smallskip % % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{tiazotienol}} {\bildtjugotre} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & -1.83160 & -9.21620 & -3.04850 \cr {\bf 2 }& 6 & -2.55450 & -9.35360 & -4.16250 \cr {\bf 3 }& 6 & -3.63440 & -8.36220 & -4.26360 \cr {\bf 4 }& 6 & -3.67120 & -7.53130 & -3.21090 \cr {\bf 5 }& 16 & -2.41170 & -7.90310 & -1.99680 \cr {\bf 6 }& 6 & -4.59420 & -6.36680 & -2.93360 \cr {\bf 7 }& 6 & -5.51710 & -5.94990 & -4.10260 \cr {\bf 8 }& 7 & -6.71080 & -5.12240 & -3.82060 \cr {\bf 9 }& 6 & -7.88110 & -5.35570 & -4.65150 \cr {\bf 10 }& 6 & -8.90270 & -4.21370 & -4.46190 \cr {\bf 11 }& 16 & -8.49330 & -3.51680 & -2.83790 \cr {\bf 12 }& 6 & -6.83630 & -4.22690 & -2.87140 \cr {\bf 13 }& 7 & -5.89300 & -3.91270 & -2.06740 \cr {\bf 14 }& 6 & -5.95550 & -2.89010 & -1.04000 \cr {\bf 15 }& 8 & -6.93150 & -2.16950 & -0.86630 \cr {\bf 16 }& 6 & -4.75130 & -2.69470 & -0.14400 \cr {\bf 17 }& 8 & -3.68410 & -5.30710 & -2.60630 \cr {\bf 18 }& 1 & -0.97620 & -9.83770 & -2.78530 \cr {\bf 19 }& 1 & -2.39220 &-10.10810 & -4.93140 \cr {\bf 20 }& 1 & -4.29410 & -8.36940 & -5.13160 \cr {\bf 21 }& 1 & -5.21110 & -6.64840 & -2.06520 \cr {\bf 22 }& 1 & -5.94710 & -6.89200 & -4.47320 \cr {\bf 23 }& 1 & -4.92460 & -5.49990 & -4.91050 \cr {\bf 24 }& 1 & -8.31700 & -6.30990 & -4.32470 \cr {\bf 25 }& 1 & -7.59650 & -5.44610 & -5.70980 \cr {\bf 26 }& 1 & -9.93920 & -4.58590 & -4.51850 \cr {\bf 27 }& 1 & -8.75620 & -3.41550 & -5.20350 \cr {\bf 28 }& 1 & -4.13390 & -1.84700 & -0.48500 \cr {\bf 29 }& 1 & -4.12370 & -3.59730 & -0.13400 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 1 & -5.06630 & -2.50320 & 0.89560 \cr {\bf 31 }& 1 & -4.12770 & -4.50770 & -2.36270 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & -4.03808 & -4.23297 & -2.11227 \cr {\bf 1 }& 65 & -2.82068 & -8.47328 & -3.33646 \cr {\bf 2 }& 65 & -7.76484 & -4.48710 & -3.72866 \cr {\bf 3 }& 20 & -2.19305 & -9.28490 & -3.60550 \cr {\bf 4 }& 20 & -3.65280 & -7.94675 & -3.73725 \cr {\bf 5 }& 30 & -3.67120 & -7.53130 & -3.21090 \cr {\bf 6 }& 40 & -2.41170 & -7.90310 & -1.99680 \cr {\bf 7 }& 9 & -6.71080 & -5.12240 & -3.82060 \cr {\bf 8 }& 40 & -8.49330 & -3.51680 & -2.83790 \cr {\bf 9 }& 30 & -6.83630 & -4.22690 & -2.87140 \cr {\bf 10 }& 17 & -5.89300 & -3.91270 & -2.06740 \cr {\bf 11 }& 2 & -5.95550 & -2.89010 & -1.04000 \cr {\bf 12 }& 50 & -4.75130 & -2.69470 & -0.14400 \cr {\bf 13 }& 4 & -3.68410 & -5.30710 & -2.60630 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 1069 & 1074 & 1082 & 1109 \cr \+ 1398 & 1403 & 1464 & 1469 \cr \+ 1597 & 1601 & 1606 & 1610 \cr \+ 1611 & 1663 & 1667 & 1668 \cr \+ 1672 & 1676 & 1677 & 1703 \cr \smallskip % % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{trimipramin}} {\bildtjugofyra} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & -1.61010 & 6.24640 & -3.83190 \cr {\bf 2 }& 6 & -1.27010 & 6.73570 & -2.56850 \cr {\bf 3 }& 6 & -1.90790 & 6.22480 & -1.43410 \cr {\bf 4 }& 6 & -2.89240 & 5.24350 & -1.57560 \cr {\bf 5 }& 6 & -3.27330 & 4.77630 & -2.84060 \cr {\bf 6 }& 6 & -2.60030 & 5.26930 & -3.96910 \cr {\bf 7 }& 6 & -4.42850 & 3.74950 & -2.91520 \cr {\bf 8 }& 6 & -5.18710 & 3.67480 & -4.27100 \cr {\bf 9 }& 6 & -5.12570 & 5.05100 & -4.92400 \cr {\bf 10 }& 6 & -4.03860 & 5.33030 & -5.76680 \cr {\bf 11 }& 6 & -3.90540 & 6.69910 & -6.05610 \cr {\bf 12 }& 6 & -4.84140 & 7.66650 & -5.67920 \cr {\bf 13 }& 6 & -5.96720 & 7.30660 & -4.93930 \cr {\bf 14 }& 6 & -6.13070 & 5.96610 & -4.60380 \cr {\bf 15 }& 7 & -2.90460 & 4.82870 & -5.21530 \cr {\bf 16 }& 6 & -2.01110 & 3.83980 & -5.85090 \cr {\bf 17 }& 6 & -1.83220 & 3.69010 & -7.40270 \cr {\bf 18 }& 6 & -0.62010 & 2.73530 & -7.64840 \cr {\bf 19 }& 7 & -0.32400 & 2.55420 & -9.09380 \cr {\bf 20 }& 6 & -1.05900 & 1.45130 & -9.75540 \cr {\bf 21 }& 6 & 1.11690 & 2.62860 & -9.44220 \cr {\bf 22 }& 6 & -1.57390 & 5.02990 & -8.15130 \cr {\bf 23 }& 1 & -1.10820 & 6.63790 & -4.71070 \cr {\bf 24 }& 1 & -0.51500 & 7.50890 & -2.46720 \cr {\bf 25 }& 1 & -1.63660 & 6.58910 & -0.44700 \cr {\bf 26 }& 1 & -3.36760 & 4.84430 & -0.68260 \cr {\bf 27 }& 1 & -5.16790 & 4.03840 & -2.14870 \cr {\bf 28 }& 1 & -4.02730 & 2.75840 & -2.64810 \cr {\bf 29 }& 1 & -6.24220 & 3.38530 & -4.13340 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 1 & -4.72740 & 2.92780 & -4.93440 \cr {\bf 31 }& 1 & -4.21890 & 4.81240 & -6.70160 \cr {\bf 32 }& 1 & -3.03090 & 7.04950 & -6.59460 \cr {\bf 33 }& 1 & -4.69050 & 8.70290 & -5.95970 \cr {\bf 34 }& 1 & -6.69670 & 8.04330 & -4.62130 \cr {\bf 35 }& 1 & -2.30880 & 2.85340 & -5.45990 \cr {\bf 36 }& 1 & -1.01190 & 4.05350 & -5.43920 \cr {\bf 37 }& 1 & -2.73250 & 3.22070 & -7.83730 \cr {\bf 38 }& 1 & -0.79900 & 1.75560 & -7.17540 \cr {\bf 39 }& 1 & 0.25590 & 3.18000 & -7.14860 \cr {\bf 40 }& 1 & -0.95110 & 1.53070 &-10.84710 \cr {\bf 41 }& 1 & -2.13200 & 1.49250 & -9.51900 \cr {\bf 42 }& 1 & -0.66030 & 0.47900 & -9.43010 \cr {\bf 43 }& 1 & 1.49840 & 3.63690 & -9.21650 \cr {\bf 44 }& 1 & 1.28670 & 2.43860 &-10.51200 \cr {\bf 45 }& 1 & 1.68870 & 1.88940 & -8.86010 \cr {\bf 46 }& 1 & -2.50160 & 5.60080 & -8.28380 \cr {\bf 47 }& 1 & -1.18040 & 4.84940 & -9.16260 \cr {\bf 48 }& 1 & -0.84260 & 5.64260 & -7.60340 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & -1.16377 & 5.74038 & -4.16639 \cr {\bf 1 }& 62 & -2.25902 & 5.74933 & -2.70330 \cr {\bf 2 }& 67 & -3.91777 & 4.66499 & -4.32765 \cr {\bf 3 }& 62 & -5.00150 & 6.33660 & -5.32820 \cr {\bf 4 }& 30 & -3.27330 & 4.77630 & -2.84060 \cr {\bf 5 }& 30 & -2.60030 & 5.26930 & -3.96910 \cr {\bf 6 }& 30 & -5.12570 & 5.05100 & -4.92400 \cr {\bf 7 }& 30 & -4.03860 & 5.33030 & -5.76680 \cr {\bf 8 }& 9 & -2.90460 & 4.82870 & -5.21530 \cr {\bf 9 }& 9 & -0.32400 & 2.55420 & -9.09380 \cr {\bf 10 }& 50 & -1.05900 & 1.45130 & -9.75540 \cr {\bf 11 }& 50 & 1.11690 & 2.62860 & -9.44220 \cr {\bf 12 }& 50 & -1.57390 & 5.02990 & -8.15130 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 278 & 476 & 479 & 483 \cr \+ 872 & 895 & 1070 & 1073 \cr \+ 1077 & 1093 & 1111 & 1121 \cr \+ 1466 & 1489 & 1664 & 1667 \cr \+ 1671 & 1687 & 1705 & 1715 \cr \smallskip % % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{meropenem}} {\bildtjugofem} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 1.92370 & -2.88550 & 1.94310 \cr {\bf 2 }& 6 & 0.39430 & -3.10120 & 1.80470 \cr {\bf 3 }& 6 & 0.09100 & -4.11620 & 0.67350 \cr {\bf 4 }& 6 & 0.36080 & -5.55550 & 1.04680 \cr {\bf 5 }& 8 & 1.34920 & -6.20500 & 1.34400 \cr {\bf 6 }& 7 & -0.87070 & -5.76730 & 0.75960 \cr {\bf 7 }& 6 & -1.44230 & -4.46840 & 0.54720 \cr {\bf 8 }& 6 & -1.53460 & -6.85210 & 0.51210 \cr {\bf 9 }& 6 & -2.60760 & -6.42340 & -0.16110 \cr {\bf 10 }& 6 & -2.28210 & -5.01050 & -0.63690 \cr {\bf 11 }& 6 & -1.10100 & -8.22840 & 0.82810 \cr {\bf 12 }& 5 & -3.42120 & -7.58910 & -1.25680 \cr {\bf 13 }& 6 & -5.02250 & -7.89880 & -0.42630 \cr {\bf 14 }& 6 & -5.75800 & -9.07760 & -1.08660 \cr {\bf 15 }& 6 & -7.22060 & -8.86740 & -0.61110 \cr {\bf 16 }& 7 & -7.37040 & -7.39190 & -0.52140 \cr {\bf 17 }& 6 & -6.03890 & -6.76030 & -0.65550 \cr {\bf 18 }& 6 & -8.22310 & -9.52850 & -1.53870 \cr {\bf 19 }& 8 & -7.77030 &-10.23810 & -2.42450 \cr {\bf 20 }& 7 & -9.57100 & -9.36940 & -1.41720 \cr {\bf 21 }& 6 &-10.42200 &-10.02850 & -2.41040 \cr {\bf 22 }& 6 &-10.13440 & -8.55720 & -0.33720 \cr {\bf 23 }& 6 & -3.52380 & -4.11950 & -0.89690 \cr {\bf 24 }& 8 & -0.26590 & -1.86880 & 1.46460 \cr {\bf 25 }& 8 & 0.00340 & -8.42270 & 1.55290 \cr {\bf 26 }& 8 & -1.76090 & -9.17750 & 0.43190 \cr {\bf 27 }& 1 & 2.13370 & -2.17540 & 2.75720 \cr {\bf 28 }& 1 & 2.33230 & -2.47840 & 1.00600 \cr {\bf 29 }& 1 & 2.43000 & -3.83590 & 2.16910 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 1 & -0.00890 & -3.48690 & 2.75860 \cr {\bf 31 }& 1 & 0.51960 & -3.83500 & -0.30250 \cr {\bf 32 }& 1 & -2.03750 & -4.21070 & 1.43820 \cr {\bf 33 }& 1 & -3.32860 & -6.31380 & 0.64910 \cr {\bf 34 }& 1 & -1.66360 & -5.05210 & -1.55020 \cr {\bf 35 }& 1 & -4.89390 & -8.11250 & 0.64810 \cr {\bf 36 }& 1 & -5.33950 &-10.05850 & -0.80650 \cr {\bf 37 }& 1 & -5.68400 & -8.95530 & -2.18020 \cr {\bf 38 }& 1 & -7.30200 & -9.33160 & 0.38790 \cr {\bf 39 }& 1 & -7.82510 & -7.10160 & 0.41890 \cr {\bf 40 }& 1 & -5.87280 & -5.91630 & 0.03370 \cr {\bf 41 }& 1 & -5.96730 & -6.39040 & -1.69040 \cr {\bf 42 }& 1 &-11.47330 & -9.71370 & -2.33270 \cr {\bf 43 }& 1 &-10.37690 &-11.11920 & -2.26860 \cr {\bf 44 }& 1 &-10.08200 & -9.78770 & -3.43000 \cr {\bf 45 }& 1 & -9.64410 & -8.75850 & 0.62570 \cr {\bf 46 }& 1 &-11.20340 & -8.77400 & -0.19320 \cr {\bf 47 }& 1 &-10.04060 & -7.49080 & -0.58940 \cr {\bf 48 }& 1 & -4.12690 & -4.54310 & -1.71390 \cr {\bf 49 }& 1 & -3.20090 & -3.10700 & -1.18490 \cr {\bf 50 }& 1 & -4.15080 & -4.03950 & 0.00390 \cr {\bf 51 }& 1 & -0.14850 & -1.19380 & 2.12540 \cr {\bf 52 }& 1 & 0.20030 & -9.33850 & 1.71810 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & -1.55421 & -5.01162 & 0.78987 \cr {\bf 1 }& 64 & -0.46530 & -4.97685 & 0.75678 \cr {\bf 2 }& 65 & -1.74746 & -5.70434 & 0.20418 \cr {\bf 3 }& 65 & -6.28208 & -7.99920 & -0.66018 \cr {\bf 4 }& 20 & -2.07110 & -6.63775 & 0.17550 \cr {\bf 5 }& 50 & 1.92370 & -2.88550 & 1.94310 \cr {\bf 6 }& 13 & 0.36080 & -5.55550 & 1.04680 \cr {\bf 7 }& 30 & -1.53460 & -6.85210 & 0.51210 \cr {\bf 8 }& 30 & -2.60760 & -6.42340 & -0.16110 \cr {\bf 9 }& 6 & -1.10100 & -8.22840 & 0.82810 \cr {\bf 10 }& 8 & -7.37040 & -7.39190 & -0.52140 \cr {\bf 11 }& 13 & -8.22310 & -9.52850 & -1.53870 \cr {\bf 12 }& 50 &-10.42200 &-10.02850 & -2.41040 \cr {\bf 13 }& 50 &-10.13440 & -8.55720 & -0.33720 \cr {\bf 14 }& 50 & -3.52380 & -4.11950 & -0.89690 \cr {\bf 15 }& 4 & -0.26590 & -1.86880 & 1.46460 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 144 & 269 & 342 & 467 \cr \+ 474 & 477 & 481 & 494 \cr \+ 543 & 738 & 740 & 863 \cr \+ 936 & 938 & 1061 & 1088 \cr \+ 1332 & 1334 & 1530 & 1532 \cr \smallskip % % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{Benzaldehyde}} {\bildtjugosex} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 8 & 1.30000 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & -0.67000 & 1.16200 & 0.00000 \cr {\bf 4 }& 6 & 0.00300 & 2.32300 & 0.00000 \cr {\bf 5 }& 6 & -0.66100 & 3.48800 & 0.00000 \cr {\bf 6 }& 6 & -2.00200 & 3.49300 & 0.00000 \cr {\bf 7 }& 6 & -2.67800 & 2.33500 & 0.00000 \cr {\bf 8 }& 6 & -2.01200 & 1.17200 & 0.00000 \cr {\bf 9 }& 1 & -0.53700 & -0.94900 & 0.00000 \cr {\bf 10 }& 1 & 1.09300 & 2.32600 & 0.00000 \cr {\bf 11 }& 1 & -0.11300 & 4.43000 & 0.00000 \cr {\bf 12 }& 1 & -2.54400 & 4.43900 & 0.00000 \cr {\bf 13 }& 1 & -3.76800 & 2.34100 & 0.00000 \cr {\bf 14 }& 1 & -2.57000 & 0.23500 & 0.00000 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & -0.19461 & 2.88446 & 0.00000 \cr {\bf 1 }& 62 & -1.33667 & 2.32883 & 0.00000 \cr {\bf 2 }& 2 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 3 }& 30 & -0.67000 & 1.16200 & 0.00000 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 38 & 104 & 236 & 302 \cr \+ 632 & \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{2,4-dihydroxy-6-amino-1,3,5-triazine}} {\bildtjugosju} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 7 & 0.96500 & 0.62000 & -0.20600 \cr {\bf 2 }& 6 & -0.33700 & 0.77700 & -0.48200 \cr {\bf 3 }& 7 & -1.24900 & 0.00800 & 0.12800 \cr {\bf 4 }& 6 & -0.86000 & -0.91800 & 1.01400 \cr {\bf 5 }& 7 & 0.44200 & -1.07600 & 1.29000 \cr {\bf 6 }& 6 & 1.35400 & -0.30700 & 0.68000 \cr {\bf 7 }& 7 & 2.77700 & -0.47900 & 0.98200 \cr {\bf 8 }& 8 & -1.79200 & -1.70400 & 1.63800 \cr {\bf 9 }& 8 & -0.73500 & 1.72400 & -1.38900 \cr {\bf 10 }& 1 & -1.70000 & 1.72600 & -1.48800 \cr {\bf 11 }& 1 & 3.03900 & 0.13700 & 1.77200 \cr {\bf 12 }& 1 & 3.33900 & -0.23000 & 0.14900 \cr {\bf 13 }& 1 & 2.95900 & -1.46500 & 1.23900 \cr {\bf 14 }& 1 & -2.68900 & -1.48100 & 1.34300 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 1.20116 & 0.26940 & 0.95819 \cr {\bf 1 }& 62 & 0.05250 & -0.14933 & 0.40400 \cr {\bf 2 }& 16 & 0.96500 & 0.62000 & -0.20600 \cr {\bf 3 }& 30 & -0.33700 & 0.77700 & -0.48200 \cr {\bf 4 }& 16 & -1.24900 & 0.00800 & 0.12800 \cr {\bf 5 }& 30 & -0.86000 & -0.91800 & 1.01400 \cr {\bf 6 }& 16 & 0.44200 & -1.07600 & 1.29000 \cr {\bf 7 }& 30 & 1.35400 & -0.30700 & 0.68000 \cr {\bf 8 }& 7 & 2.77700 & -0.47900 & 0.98200 \cr {\bf 9 }& 4 & -1.79200 & -1.70400 & 1.63800 \cr {\bf 10 }& 4 & -0.73500 & 1.72400 & -1.38900 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 36 & 102 & 207 & 234 \cr \+ 300 & 630 & 696 & 801 \cr \+ 828 & 894 & 1219 & 1224 \cr \+ 1285 & 1290 & 1417 & 1422 \cr \+ 1447 & 1483 & 1488 & 1513 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{2-chloro-4,6-diamino-1,3,5-triazine}} {\bildtjugoatta} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 7 & 1.02700 & 0.45500 & 0.43300 \cr {\bf 2 }& 6 & -0.27300 & 0.69000 & 0.65600 \cr {\bf 3 }& 7 & -1.20400 & -0.00900 & -0.00800 \cr {\bf 4 }& 6 & -0.83500 & -0.94200 & -0.89600 \cr {\bf 5 }& 7 & 0.46600 & -1.17600 & -1.12000 \cr {\bf 6 }& 6 & 1.39700 & -0.47800 & -0.45500 \cr {\bf 7 }& 7 & 2.75700 & -0.72400 & -0.68900 \cr {\bf 8 }& 7 & -1.80800 & -1.67200 & -1.59100 \cr {\bf 9 }& 17 & -0.75300 & 1.90100 & 1.81000 \cr {\bf 10 }& 1 & 3.45800 & -0.19800 & -0.18800 \cr {\bf 11 }& 1 & 3.03500 & -1.42700 & -1.35800 \cr {\bf 12 }& 1 & -2.78800 & -1.49500 & -1.42300 \cr {\bf 13 }& 1 & -1.53000 & -2.37500 & -2.26100 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 0.69426 & -0.30134 & -0.28682 \cr {\bf 1 }& 62 & 0.09633 & -0.24333 & -0.23167 \cr {\bf 2 }& 16 & 1.02700 & 0.45500 & 0.43300 \cr {\bf 3 }& 30 & -0.27300 & 0.69000 & 0.65600 \cr {\bf 4 }& 16 & -1.20400 & -0.00900 & -0.00800 \cr {\bf 5 }& 30 & -0.83500 & -0.94200 & -0.89600 \cr {\bf 6 }& 16 & 0.46600 & -1.17600 & -1.12000 \cr {\bf 7 }& 30 & 1.39700 & -0.47800 & -0.45500 \cr {\bf 8 }& 7 & 2.75700 & -0.72400 & -0.68900 \cr {\bf 9 }& 7 & -1.80800 & -1.67200 & -1.59100 \cr {\bf 10 }& 46 & -0.75300 & 1.90100 & 1.81000 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 202 & 204 & 207 & 231 \cr \+ 234 & 268 & 297 & 300 \cr \+ 793 & 798 & 801 & 825 \cr \+ 828 & 891 & 894 & 1387 \cr \+ 1392 & 1395 & 1458 & 1461 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{spirodioxaundecane}} {\bildtjugonio} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.53700 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.10900 & 1.44000 & 0.00000 \cr {\bf 4 }& 6 & 1.51300 & 2.19700 & -1.19800 \cr {\bf 5 }& 6 & -0.03800 & 2.14200 & -1.11700 \cr {\bf 6 }& 8 & -0.49400 & 0.78100 & -1.07500 \cr {\bf 7 }& 8 & -0.39300 & -1.34400 & -0.20500 \cr {\bf 8 }& 6 & -0.53700 & 0.45900 & 1.38300 \cr {\bf 9 }& 6 & -2.06600 & 0.31600 & 1.42900 \cr {\bf 10 }& 6 & -2.41200 & -1.15100 & 1.12200 \cr {\bf 11 }& 6 & -1.78800 & -1.55700 & -0.22400 \cr {\bf 12 }& 1 & 1.88700 & -0.51400 & 0.89700 \cr {\bf 13 }& 1 & 1.90500 & -0.54000 & -0.87500 \cr {\bf 14 }& 1 & 1.80500 & 1.94300 & 0.91800 \cr {\bf 15 }& 1 & 3.20000 & 1.41400 & -0.06800 \cr {\bf 16 }& 1 & 1.86000 & 3.23300 & -1.23300 \cr {\bf 17 }& 1 & 1.81800 & 1.67900 & -2.10900 \cr {\bf 18 }& 1 & -0.39100 & 2.65600 & -0.21300 \cr {\bf 19 }& 1 & -0.40900 & 2.52600 & -2.07300 \cr {\bf 20 }& 1 & -0.12400 & -0.23400 & 2.13000 \cr {\bf 21 }& 1 & -0.31300 & 1.52700 & 1.48300 \cr {\bf 22 }& 1 & -2.41500 & 0.59000 & 2.43100 \cr {\bf 23 }& 1 & -2.48000 & 0.93300 & 0.62700 \cr {\bf 24 }& 1 & -2.03700 & -1.79600 & 1.91900 \cr {\bf 25 }& 1 & -3.49800 & -1.23000 & 1.04200 \cr {\bf 26 }& 1 & -1.97400 & -2.61500 & -0.40700 \cr {\bf 27 }& 1 & -2.24700 & -0.99000 & -1.03300 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 1.03772 & 1.48324 & 0.99379 \cr {\bf 1 }& 66 & -1.19933 & -0.54617 & 0.58417 \cr {\bf 2 }& 66 & 0.77117 & 1.09333 & -0.56500 \cr {\bf 3 }& 30 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 4 }& 3 & -0.49400 & 0.78100 & -1.07500 \cr {\bf 5 }& 3 & -0.39300 & -1.34400 & -0.20500 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 52 & 118 & 250 & 616 \cr \+ 682 & 814 & 880 & 1201 \cr \+ 1210 & 1214 & 1267 & 1276 \cr \+ 1280 & 1399 & 1408 & 1412 \cr \+ 1465 & 1474 & 1478 & \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{santene}} {\bildtrettio} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.33600 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 1.78500 & 1.47200 & 0.00000 \cr {\bf 4 }& 6 & 1.44400 & 2.03900 & -1.39500 \cr {\bf 5 }& 6 & -0.10700 & 2.03900 & -1.39600 \cr {\bf 6 }& 6 & -0.44900 & 1.47200 & -0.00100 \cr {\bf 7 }& 1 & 2.80200 & 1.65000 & 0.34800 \cr {\bf 8 }& 1 & 1.84600 & 1.40300 & -2.18300 \cr {\bf 9 }& 1 & 1.82100 & 3.05700 & -1.49300 \cr {\bf 10 }& 1 & -0.50800 & 1.40300 & -2.18500 \cr {\bf 11 }& 1 & -0.48400 & 3.05700 & -1.49300 \cr {\bf 12 }& 1 & -1.46700 & 1.64900 & 0.34600 \cr {\bf 13 }& 6 & 0.66800 & 2.09000 & 0.85900 \cr {\bf 14 }& 1 & 0.66800 & 1.70100 & 1.87900 \cr {\bf 15 }& 1 & 0.66800 & 3.18000 & 0.83100 \cr {\bf 16 }& 6 & -0.89900 & -1.21600 & -0.28600 \cr {\bf 17 }& 6 & 2.23600 & -1.21700 & -0.28400 \cr {\bf 18 }& 1 & -0.68300 & -2.00400 & 0.43500 \cr {\bf 19 }& 1 & -0.70500 & -1.58200 & -1.29400 \cr {\bf 20 }& 1 & -1.94500 & -0.92300 & -0.20200 \cr {\bf 21 }& 1 & 1.95800 & -1.66100 & -1.24000 \cr {\bf 22 }& 1 & 2.11100 & -1.95400 & 0.50900 \cr {\bf 23 }& 1 & 3.27800 & -0.89700 & -0.32200 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 1.25300 & 1.32328 & 0.02424 \cr {\bf 1 }& 65 & 0.66800 & 1.00680 & 0.17160 \cr {\bf 2 }& 66 & 0.66817 & 1.17033 & -0.46533 \cr {\bf 3 }& 65 & 0.66820 & 1.82240 & -0.38660 \cr {\bf 4 }& 20 & 0.66800 & 0.00000 & 0.00000 \cr {\bf 5 }& 30 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 6 }& 30 & 1.33600 & 0.00000 & 0.00000 \cr {\bf 7 }& 50 & -0.89900 & -1.21600 & -0.28600 \cr {\bf 8 }& 50 & 2.23600 & -1.21700 & -0.28400 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 14 & 18 & 80 & 84 \cr \+ 212 & 216 & 278 & 282 \cr \+ 608 & 674 & 806 & 872 \cr \+ 1200 & 1202 & 1266 & 1268 \cr \+ 1398 & 1400 & 1464 & 1466 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{S-6-Methyl}} {\bildtrettioett} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.54300 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.12700 & 1.43000 & 0.00000 \cr {\bf 4 }& 6 & 3.66100 & 1.31800 & 0.16100 \cr {\bf 5 }& 6 & 4.33900 & 2.70200 & 0.25200 \cr {\bf 6 }& 6 & 5.83200 & 2.57200 & 0.62300 \cr {\bf 7 }& 8 & 6.52200 & 3.65200 & 0.83200 \cr {\bf 8 }& 6 & 6.57100 & 1.22300 & 0.51600 \cr {\bf 9 }& 6 & 8.07800 & 1.44800 & 0.74200 \cr {\bf 10 }& 6 & 1.76100 & 2.17600 & -1.30200 \cr {\bf 11 }& 1 & -0.37800 & 0.38500 & -0.94600 \cr {\bf 12 }& 1 & -0.35400 & -1.02300 & 0.12800 \cr {\bf 13 }& 1 & -0.37200 & 0.61400 & 0.82000 \cr {\bf 14 }& 1 & 1.88600 & -0.51900 & 0.89500 \cr {\bf 15 }& 1 & 1.90000 & -0.53800 & -0.87800 \cr {\bf 16 }& 1 & 1.72200 & 1.97800 & 0.85100 \cr {\bf 17 }& 1 & 3.86800 & 0.76800 & 1.07900 \cr {\bf 18 }& 1 & 4.07200 & 0.76700 & -0.68500 \cr {\bf 19 }& 1 & 4.27000 & 3.21200 & -0.70800 \cr {\bf 20 }& 1 & 3.84000 & 3.30000 & 1.01400 \cr {\bf 21 }& 1 & 6.19400 & 0.53500 & 1.27300 \cr {\bf 22 }& 1 & 6.41700 & 0.79700 & -0.47500 \cr {\bf 23 }& 1 & 8.46300 & 2.13000 & -0.01600 \cr {\bf 24 }& 1 & 8.23900 & 1.87700 & 1.73100 \cr {\bf 25 }& 1 & 8.60200 & 0.49500 & 0.67000 \cr {\bf 26 }& 1 & 2.17300 & 1.64700 & -2.16200 \cr {\bf 27 }& 1 & 0.67800 & 2.24100 & -1.40000 \cr {\bf 28 }& 1 & 2.15900 & 3.18900 & -1.27300 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 5.78665 & 2.23272 & 0.66176 \cr {\bf 1 }& 50 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 2 & 5.83200 & 2.57200 & 0.62300 \cr {\bf 3 }& 50 & 8.07800 & 1.44800 & 0.74200 \cr {\bf 4 }& 50 & 1.76100 & 2.17600 & -1.30200 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 78 & 276 & 408 & 474 \cr \+ 672 & 870 & \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{R-Sulcatol}} {\bildtrettiotva} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.54200 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.20300 & 1.16700 & 0.00000 \cr {\bf 4 }& 6 & 3.74500 & 1.20600 & 0.00100 \cr {\bf 5 }& 6 & 4.22700 & 2.66600 & 0.09700 \cr {\bf 6 }& 6 & 5.76900 & 2.70200 & 0.10800 \cr {\bf 7 }& 6 & 6.26200 & 4.15700 & 0.23000 \cr {\bf 8 }& 6 & 2.30700 & -1.34000 & -0.01400 \cr {\bf 9 }& 8 & 6.28100 & 1.89700 & 1.26700 \cr {\bf 10 }& 1 & -0.36200 & 0.09700 & -1.02400 \cr {\bf 11 }& 1 & -0.36800 & -0.93300 & 0.42700 \cr {\bf 12 }& 1 & -0.36700 & 0.83600 & 0.59500 \cr {\bf 13 }& 1 & 1.64300 & 2.10200 & -0.00200 \cr {\bf 14 }& 1 & 4.12400 & 0.64400 & 0.85500 \cr {\bf 15 }& 1 & 4.12000 & 0.76200 & -0.92100 \cr {\bf 16 }& 1 & 3.85500 & 3.22900 & -0.75900 \cr {\bf 17 }& 1 & 3.84600 & 3.11300 & 1.01600 \cr {\bf 18 }& 1 & 6.14600 & 2.27200 & -0.82000 \cr {\bf 19 }& 1 & 5.90400 & 4.73800 & -0.61900 \cr {\bf 20 }& 1 & 5.88600 & 4.59600 & 1.15400 \cr {\bf 21 }& 1 & 7.35200 & 4.17000 & 0.24300 \cr {\bf 22 }& 1 & 2.86900 & -1.44900 & 0.91300 \cr {\bf 23 }& 1 & 1.60000 & -2.16500 & -0.10500 \cr {\bf 24 }& 1 & 2.99300 & -1.36300 & -0.86100 \cr {\bf 25 }& 1 & 5.92100 & 2.29700 & 2.16800 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 5.06517 & 2.75465 & 0.66146 \cr {\bf 1 }& 20 & 1.87250 & 0.58350 & 0.00000 \cr {\bf 2 }& 50 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 3 }& 30 & 1.54200 & 0.00000 & 0.00000 \cr {\bf 4 }& 50 & 6.26200 & 4.15700 & 0.23000 \cr {\bf 5 }& 50 & 2.30700 & -1.34000 & -0.01400 \cr {\bf 6 }& 4 & 6.28100 & 1.89700 & 1.26700 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 79 & 84 & 217 & 234 \cr \+ 277 & 282 & 283 & 300 \cr \+ 415 & 481 & 672 & 673 \cr \+ 674 & 678 & 870 & 871 \cr \+ 876 & 1266 & 1268 & 1464 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{Phenol}} {\bildtrettiotre} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.34200 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.01300 & 1.15700 & 0.00000 \cr {\bf 4 }& 6 & 1.34900 & 2.31900 & 0.00000 \cr {\bf 5 }& 6 & 0.00700 & 2.32700 & 0.00000 \cr {\bf 6 }& 6 & -0.66900 & 1.16500 & 0.00000 \cr {\bf 7 }& 8 & -2.16700 & 1.17000 & -0.00100 \cr {\bf 8 }& 1 & -0.55500 & -0.93900 & 0.00000 \cr {\bf 9 }& 1 & 1.87800 & -0.94900 & 0.00000 \cr {\bf 10 }& 1 & 3.10200 & 1.15400 & 0.00000 \cr {\bf 11 }& 1 & 1.89100 & 3.26500 & 0.00000 \cr {\bf 12 }& 1 & -0.54200 & 3.27000 & 0.00000 \cr {\bf 13 }& 1 & -2.51800 & 1.26600 & -0.98500 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 1.26110 & 1.82890 & -0.01972 \cr {\bf 1 }& 62 & 0.67367 & 1.16133 & 0.00000 \cr {\bf 2 }& 30 & -0.66900 & 1.16500 & 0.00000 \cr {\bf 3 }& 4 & -2.16700 & 1.17000 & -0.00100 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 54 & 63 & 129 & 261 \cr \+ 327 & \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{R-Seudenol}} {\bildtrettiofyra} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.54600 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.14300 & 1.43000 & 0.00000 \cr {\bf 4 }& 6 & 1.08600 & 2.50200 & 0.34200 \cr {\bf 5 }& 6 & -0.05700 & 2.36200 & -0.68100 \cr {\bf 6 }& 6 & -0.53300 & 1.13000 & -0.89700 \cr {\bf 7 }& 6 & -0.54200 & 3.57100 & -1.50400 \cr {\bf 8 }& 8 & 2.02400 & -0.73100 & 1.22200 \cr {\bf 9 }& 1 & -0.36400 & -0.96200 & -0.36200 \cr {\bf 10 }& 1 & -0.36100 & 0.15900 & 1.01600 \cr {\bf 11 }& 1 & 1.90300 & -0.52400 & -0.88800 \cr {\bf 12 }& 1 & 2.96600 & 1.47900 & 0.71400 \cr {\bf 13 }& 1 & 2.53100 & 1.64600 & -0.99700 \cr {\bf 14 }& 1 & 0.70400 & 2.34500 & 1.35100 \cr {\bf 15 }& 1 & 1.52900 & 3.49500 & 0.26900 \cr {\bf 16 }& 1 & -1.30400 & 0.94000 & -1.64500 \cr {\bf 17 }& 1 & -0.55700 & 4.45700 & -0.87000 \cr {\bf 18 }& 1 & 0.13900 & 3.73500 & -2.34000 \cr {\bf 19 }& 1 & -1.54600 & 3.38200 & -1.88500 \cr {\bf 20 }& 1 & 1.66800 & -1.71900 & 1.21100 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 1.57392 & 2.62310 & 0.39808 \cr {\bf 1 }& 66 & 0.69750 & 1.23733 & -0.20600 \cr {\bf 2 }& 20 & -0.29500 & 1.74600 & -0.78900 \cr {\bf 3 }& 30 & -0.05700 & 2.36200 & -0.68100 \cr {\bf 4 }& 50 & -0.54200 & 3.57100 & -1.50400 \cr {\bf 5 }& 4 & 2.02400 & -0.73100 & 1.22200 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 234 & 300 & 612 & 678 \cr \+ 810 & 820 & 828 & 850 \cr \+ 876 & 886 & 894 & 916 \cr \+ 1405 & 1414 & 1422 & 1444 \cr \+ 1480 & 1488 & 1510 & \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{Piperonal}} {\bildtrettiofem} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.34200 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 1.98100 & 1.17700 & 0.00000 \cr {\bf 4 }& 6 & 1.30300 & 2.32300 & 0.00000 \cr {\bf 5 }& 6 & -0.03700 & 2.33100 & 0.00000 \cr {\bf 6 }& 6 & -0.68800 & 1.15500 & 0.00000 \cr {\bf 7 }& 6 & -2.02900 & 1.13200 & -0.00200 \cr {\bf 8 }& 8 & -2.66000 & -0.00600 & -0.00500 \cr {\bf 9 }& 8 & 3.45800 & 1.39500 & -0.00500 \cr {\bf 10 }& 6 & 3.58800 & 2.90100 & -0.02000 \cr {\bf 11 }& 8 & 2.20500 & 3.51200 & -0.00400 \cr {\bf 12 }& 1 & -0.53200 & -0.95100 & -0.00100 \cr {\bf 13 }& 1 & 1.90400 & -0.93400 & -0.00100 \cr {\bf 14 }& 1 & -0.57700 & 3.27800 & -0.00200 \cr {\bf 15 }& 1 & -2.60000 & 2.06000 & -0.00300 \cr {\bf 16 }& 1 & 4.11500 & 3.21300 & -0.92200 \cr {\bf 17 }& 1 & 4.14300 & 3.22900 & 0.85900 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 1.79669 & 2.15263 & 0.05322 \cr {\bf 1 }& 62 & 0.65017 & 1.16433 & 0.00000 \cr {\bf 2 }& 65 & 2.50700 & 2.26160 & -0.00580 \cr {\bf 3 }& 30 & 1.98100 & 1.17700 & 0.00000 \cr {\bf 4 }& 30 & 1.30300 & 2.32300 & 0.00000 \cr {\bf 5 }& 30 & -0.68800 & 1.15500 & 0.00000 \cr {\bf 6 }& 2 & -2.02900 & 1.13200 & -0.00200 \cr {\bf 7 }& 3 & 3.45800 & 1.39500 & -0.00500 \cr {\bf 8 }& 3 & 2.20500 & 3.51200 & -0.00400 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 31 & 34 & 38 & 104 \cr \+ 221 & 229 & 236 & 287 \cr \+ 295 & 302 & 625 & 815 \cr \+ 823 & 1210 & 1214 & 1218 \cr \+ 1408 & 1409 & 1412 & 1416 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{Pentachlorophenol}} {\bildtrettiosex} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.34100 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.01100 & 1.16200 & 0.00000 \cr {\bf 4 }& 6 & 1.34000 & 2.32300 & 0.00000 \cr {\bf 5 }& 6 & -0.00100 & 2.32200 & 0.00100 \cr {\bf 6 }& 6 & -0.67000 & 1.16100 & 0.00000 \cr {\bf 7 }& 8 & -2.17000 & 1.16100 & -0.00100 \cr {\bf 8 }& 1 & -2.51900 & 1.15600 & -0.99100 \cr {\bf 9 }& 17 & -0.88700 & -1.52000 & -0.00100 \cr {\bf 10 }& 17 & 2.22200 & -1.52500 & 0.00000 \cr {\bf 11 }& 17 & 3.77100 & 1.16200 & 0.00000 \cr {\bf 12 }& 17 & 2.22000 & 3.84800 & 0.00000 \cr {\bf 13 }& 17 & -0.88800 & 3.84200 & 0.00100 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & -0.33730 & 0.50992 & -0.12976 \cr {\bf 1 }& 62 & 0.67017 & 1.16133 & 0.00017 \cr {\bf 2 }& 30 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 3 }& 30 & 1.34100 & 0.00000 & 0.00000 \cr {\bf 4 }& 30 & 2.01100 & 1.16200 & 0.00000 \cr {\bf 5 }& 30 & 1.34000 & 2.32300 & 0.00000 \cr {\bf 6 }& 30 & -0.00100 & 2.32200 & 0.00100 \cr {\bf 7 }& 30 & -0.67000 & 1.16100 & 0.00000 \cr {\bf 8 }& 4 & -2.17000 & 1.16100 & -0.00100 \cr {\bf 9 }& 46 & -0.88700 & -1.52000 & -0.00100 \cr {\bf 10 }& 46 & 2.22200 & -1.52500 & 0.00000 \cr {\bf 11 }& 46 & 3.77100 & 1.16200 & 0.00000 \cr {\bf 12 }& 46 & 2.22000 & 3.84800 & 0.00000 \cr {\bf 13 }& 46 & -0.88800 & 3.84200 & 0.00100 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 706 & 709 & 721 & 828 \cr \+ 894 & 904 & 907 & 919 \cr \+ 1300 & 1303 & 1315 & 1432 \cr \+ 1435 & 1447 & 1498 & 1501 \cr \+ 1513 & 1630 & 1633 & 1645 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{Nicotine}} {\bildtrettiosju} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.34100 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 1.99500 & 1.17200 & 0.00000 \cr {\bf 4 }& 6 & 1.30800 & 2.32100 & -0.05200 \cr {\bf 5 }& 6 & -0.03100 & 2.29500 & -0.09000 \cr {\bf 6 }& 7 & -0.66800 & 1.13700 & -0.05700 \cr {\bf 7 }& 6 & 2.09500 & -1.34500 & 0.10200 \cr {\bf 8 }& 1 & -0.54500 & -0.94300 & 0.04600 \cr {\bf 9 }& 1 & 3.08200 & 1.20200 & 0.05900 \cr {\bf 10 }& 1 & 1.83600 & 3.27500 & -0.05700 \cr {\bf 11 }& 1 & -0.59600 & 3.22600 & -0.13200 \cr {\bf 12 }& 1 & 2.09600 & -1.67100 & 1.14200 \cr {\bf 13 }& 7 & 1.46400 & -2.44600 & -0.74000 \cr {\bf 14 }& 6 & 3.55300 & -1.28900 & -0.39700 \cr {\bf 15 }& 6 & 3.88700 & -2.74500 & -0.79000 \cr {\bf 16 }& 6 & 2.55000 & -3.51300 & -0.71700 \cr {\bf 17 }& 6 & 1.21300 & -2.00800 & -2.18000 \cr {\bf 18 }& 1 & 4.22300 & -0.92300 & 0.38100 \cr {\bf 19 }& 1 & 3.62100 & -0.65400 & -1.28000 \cr {\bf 20 }& 1 & 4.60700 & -3.17900 & -0.09700 \cr {\bf 21 }& 1 & 4.28300 & -2.76900 & -1.80500 \cr {\bf 22 }& 1 & 2.49400 & -4.04900 & 0.23100 \cr {\bf 23 }& 1 & 2.44700 & -4.21400 & -1.54600 \cr {\bf 24 }& 1 & 2.14100 & -1.68900 & -2.65100 \cr {\bf 25 }& 1 & 0.49700 & -1.18800 & -2.20700 \cr {\bf 26 }& 1 & 0.80300 & -2.84900 & -2.74100 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 2.67362 & 0.16327 & -0.14752 \cr {\bf 1 }& 62 & 0.65750 & 1.15417 & -0.03317 \cr {\bf 2 }& 65 & 2.70980 & -2.26760 & -0.50840 \cr {\bf 3 }& 30 & 1.34100 & 0.00000 & 0.00000 \cr {\bf 4 }& 16 & -0.66800 & 1.13700 & -0.05700 \cr {\bf 5 }& 9 & 1.46400 & -2.44600 & -0.74000 \cr {\bf 6 }& 50 & 1.21300 & -2.00800 & -2.18000 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 806 & 809 & 813 & 826 \cr \+ 857 & 872 & 875 & 879 \cr \+ 892 & 923 & 1400 & 1403 \cr \+ 1407 & 1420 & 1423 & 1466 \cr \+ 1469 & 1473 & 1486 & 1489 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{Nicotine2}} {\bildtrettioatta} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & -1.92480 & 0.85890 & 0.73310 \cr {\bf 2 }& 6 & -0.52890 & 0.86660 & 0.62940 \cr {\bf 3 }& 6 & 0.11940 & 2.10400 & 0.53710 \cr {\bf 4 }& 6 & -0.63380 & 3.28040 & 0.50110 \cr {\bf 5 }& 6 & -2.02650 & 3.20470 & 0.58130 \cr {\bf 6 }& 7 & -2.63300 & 2.00630 & 0.70180 \cr {\bf 7 }& 6 & 0.21830 & -0.47850 & 0.63200 \cr {\bf 8 }& 1 & -2.45770 & -0.07970 & 0.84130 \cr {\bf 9 }& 1 & 1.20030 & 2.17230 & 0.49650 \cr {\bf 10 }& 1 & -0.14140 & 4.24380 & 0.41260 \cr {\bf 11 }& 1 & -2.62650 & 4.10750 & 0.54800 \cr {\bf 12 }& 1 & 0.15370 & -0.84570 & 1.67060 \cr {\bf 13 }& 7 & -0.36260 & -1.52090 & -0.24780 \cr {\bf 14 }& 6 & 1.70570 & -0.44340 & 0.21350 \cr {\bf 15 }& 6 & 2.02460 & -1.93130 & -0.07420 \cr {\bf 16 }& 6 & 0.63600 & -2.61490 & -0.20540 \cr {\bf 17 }& 6 & -0.70220 & -1.10670 & -1.63150 \cr {\bf 18 }& 1 & 2.36020 & -0.01070 & 0.98840 \cr {\bf 19 }& 1 & 1.81070 & 0.14500 & -0.71230 \cr {\bf 20 }& 1 & 2.59800 & -2.38380 & 0.75250 \cr {\bf 21 }& 1 & 2.61530 & -2.03090 & -1.00020 \cr {\bf 22 }& 1 & 0.41410 & -3.20990 & 0.69620 \cr {\bf 23 }& 1 & 0.58910 & -3.29600 & -1.07120 \cr {\bf 24 }& 1 & 0.19520 & -0.87040 & -2.22350 \cr {\bf 25 }& 1 & -1.36830 & -0.23270 & -1.64490 \cr {\bf 26 }& 1 & -1.23480 & -1.93410 & -2.12460 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 0.79130 & 1.05810 & 0.46443 \cr {\bf 1 }& 62 & -1.27127 & 2.05348 & 0.61397 \cr {\bf 2 }& 65 & 0.84440 & -1.39780 & 0.06362 \cr {\bf 3 }& 30 & -0.52890 & 0.86660 & 0.62940 \cr {\bf 4 }& 16 & -2.63300 & 2.00630 & 0.70180 \cr {\bf 5 }& 9 & -0.36260 & -1.52090 & -0.24780 \cr {\bf 6 }& 50 & -0.70220 & -1.10670 & -1.63150 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 806 & 809 & 813 & 826 \cr \+ 872 & 875 & 879 & 892 \cr \+ 1400 & 1403 & 1407 & 1420 \cr \+ 1423 & 1451 & 1466 & 1469 \cr \+ 1473 & 1486 & 1489 & 1517 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{nicotine}} {\bildtrettionio} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & -1.86630 & 0.85500 & 0.88940 \cr {\bf 2 }& 6 & -0.49500 & 0.85670 & 0.60660 \cr {\bf 3 }& 6 & 0.13410 & 2.08230 & 0.35870 \cr {\bf 4 }& 6 & -0.62490 & 3.25670 & 0.36220 \cr {\bf 5 }& 6 & -1.99570 & 3.18520 & 0.61850 \cr {\bf 6 }& 7 & -2.57650 & 2.00210 & 0.89790 \cr {\bf 7 }& 6 & 0.24490 & -0.48850 & 0.59500 \cr {\bf 8 }& 1 & -2.37400 & -0.07930 & 1.10290 \cr {\bf 9 }& 1 & 1.19890 & 2.14600 & 0.16560 \cr {\bf 10 }& 1 & -0.15300 & 4.21490 & 0.16690 \cr {\bf 11 }& 1 & -2.60560 & 4.08220 & 0.59460 \cr {\bf 12 }& 1 & 0.15820 & -0.87090 & 1.62680 \cr {\bf 13 }& 7 & -0.31760 & -1.52530 & -0.30190 \cr {\bf 14 }& 6 & 1.74370 & -0.46680 & 0.22210 \cr {\bf 15 }& 6 & 2.03700 & -1.98090 & 0.18790 \cr {\bf 16 }& 6 & 0.73100 & -2.57360 & -0.41140 \cr {\bf 17 }& 6 & -0.86220 & -1.04640 & -1.59900 \cr {\bf 18 }& 1 & 2.36530 & 0.07720 & 0.95150 \cr {\bf 19 }& 1 & 1.89450 & -0.03500 & -0.78040 \cr {\bf 20 }& 1 & 2.16730 & -2.32710 & 1.22890 \cr {\bf 21 }& 1 & 2.94930 & -2.23230 & -0.37760 \cr {\bf 22 }& 1 & 0.39280 & -3.44530 & 0.17160 \cr {\bf 23 }& 1 & 0.89640 & -2.89990 & -1.45200 \cr {\bf 24 }& 1 & -0.10450 & -0.49070 & -2.17470 \cr {\bf 25 }& 1 & -1.73440 & -0.39330 & -1.44720 \cr {\bf 26 }& 1 & -1.20370 & -1.90290 & -2.20290 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 0.78384 & 1.05665 & 0.48024 \cr {\bf 1 }& 62 & -1.23738 & 2.03967 & 0.62222 \cr {\bf 2 }& 65 & 0.88780 & -1.40702 & 0.05834 \cr {\bf 3 }& 30 & -0.49500 & 0.85670 & 0.60660 \cr {\bf 4 }& 16 & -2.57650 & 2.00210 & 0.89790 \cr {\bf 5 }& 9 & -0.31760 & -1.52530 & -0.30190 \cr {\bf 6 }& 50 & -0.86220 & -1.04640 & -1.59900 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 806 & 809 & 813 & 826 \cr \+ 872 & 875 & 879 & 892 \cr \+ 1400 & 1403 & 1407 & 1420 \cr \+ 1423 & 1451 & 1466 & 1469 \cr \+ 1473 & 1486 & 1489 & 1517 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{myo-inositol}} {\bildfyrtio} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 1.42900 & -0.32800 & -0.25100 \cr {\bf 2 }& 6 & 0.32500 & -0.77500 & -1.22800 \cr {\bf 3 }& 6 & -1.02600 & -0.94900 & -0.50900 \cr {\bf 4 }& 6 & -1.42900 & 0.32800 & 0.25100 \cr {\bf 5 }& 8 & -2.63100 & 0.07900 & 0.98400 \cr {\bf 6 }& 6 & -0.32500 & 0.77500 & 1.22800 \cr {\bf 7 }& 6 & 1.02600 & 0.94900 & 0.50900 \cr {\bf 8 }& 8 & 2.03500 & 1.25900 & 1.47400 \cr {\bf 9 }& 8 & -0.70200 & 2.01700 & 1.82600 \cr {\bf 10 }& 8 & -2.03500 & -1.25900 & -1.47400 \cr {\bf 11 }& 8 & 0.18500 & 0.20700 & -2.25800 \cr {\bf 12 }& 8 & 2.63100 & -0.07900 & -0.98400 \cr {\bf 13 }& 1 & 1.61600 & -1.12600 & 0.46500 \cr {\bf 14 }& 1 & 0.61200 & -1.72000 & -1.68300 \cr {\bf 15 }& 1 & -0.95200 & -1.77500 & 0.19500 \cr {\bf 16 }& 1 & -1.61600 & 1.12600 & -0.46500 \cr {\bf 17 }& 1 & -0.21800 & 0.02800 & 2.01200 \cr {\bf 18 }& 1 & 0.95200 & 1.77500 & -0.19500 \cr {\bf 19 }& 1 & 3.33500 & -0.67300 & -0.67800 \cr {\bf 20 }& 1 & 0.37600 & -0.19000 & -3.12200 \cr {\bf 21 }& 1 & 2.42100 & 2.12800 & 1.28300 \cr {\bf 22 }& 1 & -0.77700 & 1.91300 & 2.78800 \cr {\bf 23 }& 1 & -3.33500 & 0.67300 & 0.67800 \cr {\bf 24 }& 1 & -2.42100 & -2.12800 & -1.28300 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 0.96170 & 0.78169 & 0.77906 \cr {\bf 1 }& 66 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 4 & -2.63100 & 0.07900 & 0.98400 \cr {\bf 3 }& 4 & 2.03500 & 1.25900 & 1.47400 \cr {\bf 4 }& 4 & -0.70200 & 2.01700 & 1.82600 \cr {\bf 5 }& 4 & -2.03500 & -1.25900 & -1.47400 \cr {\bf 6 }& 4 & 0.18500 & 0.20700 & -2.25800 \cr {\bf 7 }& 4 & 2.63100 & -0.07900 & -0.98400 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 19 & 54 & 61 & 127 \cr \+ 217 & 252 & 259 & 325 \cr \+ 648 & 655 & 721 & 846 \cr \+ 853 & 919 & 1242 & 1249 \cr \+ 1315 & 1440 & 1447 & 1513 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{Mescaline}} {\bildfyrtioett} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.34000 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.01100 & 1.16100 & 0.00000 \cr {\bf 4 }& 6 & 1.34100 & 2.32400 & 0.00000 \cr {\bf 5 }& 6 & 0.00100 & 2.32200 & 0.02100 \cr {\bf 6 }& 6 & -0.66900 & 1.16200 & 0.02300 \cr {\bf 7 }& 8 & -2.16900 & 1.15900 & 0.03900 \cr {\bf 8 }& 6 & -2.68400 & 1.01600 & -1.36200 \cr {\bf 9 }& 8 & -0.75000 & -1.29800 & -0.02000 \cr {\bf 10 }& 6 & -0.97900 & -1.76500 & 1.38600 \cr {\bf 11 }& 8 & 2.08700 & -1.30100 & -0.01300 \cr {\bf 12 }& 6 & 2.31700 & -1.73200 & -1.43100 \cr {\bf 13 }& 6 & 2.11000 & 3.66100 & -0.00100 \cr {\bf 14 }& 6 & 2.28700 & 4.14700 & 1.45000 \cr {\bf 15 }& 7 & 3.03900 & 5.46900 & 1.46400 \cr {\bf 16 }& 1 & 3.10100 & 1.15500 & -0.00300 \cr {\bf 17 }& 1 & -0.54800 & 3.26400 & 0.03500 \cr {\bf 18 }& 1 & -2.33100 & 0.07700 & -1.78700 \cr {\bf 19 }& 1 & -2.32500 & 1.84700 & -1.96900 \cr {\bf 20 }& 1 & -3.77400 & 1.02100 & -1.35000 \cr {\bf 21 }& 1 & -1.56000 & -1.01800 & 1.92800 \cr {\bf 22 }& 1 & -0.02000 & -1.91100 & 1.88300 \cr {\bf 23 }& 1 & -1.52600 & -2.70800 & 1.37000 \cr {\bf 24 }& 1 & 2.90300 & -0.97500 & -1.95200 \cr {\bf 25 }& 1 & 1.35800 & -1.85900 & -1.93300 \cr {\bf 26 }& 1 & 2.85800 & -2.67800 & -1.43800 \cr {\bf 27 }& 1 & 1.54900 & 4.40400 & -0.56900 \cr {\bf 28 }& 1 & 3.08800 & 3.52300 & -0.46200 \cr {\bf 29 }& 1 & 2.85000 & 3.40400 & 2.01500 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 1 & 1.30800 & 4.28300 & 1.91000 \cr {\bf 31 }& 1 & 2.48900 & 6.20600 & 0.91700 \cr {\bf 32 }& 1 & 4.00500 & 5.34200 & 1.02100 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 2.00771 & 2.82663 & 0.73135 \cr {\bf 1 }& 62 & 0.67067 & 1.16150 & 0.00733 \cr {\bf 2 }& 30 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 3 }& 30 & 1.34000 & 0.00000 & 0.00000 \cr {\bf 4 }& 30 & 1.34100 & 2.32400 & 0.00000 \cr {\bf 5 }& 30 & -0.66900 & 1.16200 & 0.02300 \cr {\bf 6 }& 3 & -2.16900 & 1.15900 & 0.03900 \cr {\bf 7 }& 50 & -2.68400 & 1.01600 & -1.36200 \cr {\bf 8 }& 3 & -0.75000 & -1.29800 & -0.02000 \cr {\bf 9 }& 50 & -0.97900 & -1.76500 & 1.38600 \cr {\bf 10 }& 3 & 2.08700 & -1.30100 & -0.01300 \cr {\bf 11 }& 50 & 2.31700 & -1.73200 & -1.43100 \cr {\bf 12 }& 7 & 3.03900 & 5.46900 & 1.46400 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 80 & 278 & 287 & 398 \cr \+ 464 & 674 & 682 & 683 \cr \+ 871 & 872 & 880 & 881 \cr \+ 992 & 1058 & 1276 & 1464 \cr \+ 1465 & 1466 & 1474 & 1475 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{m-Cresol}} {\bildfyrtiotva} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.34100 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.00600 & 1.16400 & 0.00000 \cr {\bf 4 }& 6 & 1.33500 & 2.32500 & -0.00700 \cr {\bf 5 }& 6 & -0.00600 & 2.32500 & -0.01200 \cr {\bf 6 }& 6 & -0.67200 & 1.16100 & -0.00700 \cr {\bf 7 }& 8 & -2.17400 & 1.15900 & -0.01000 \cr {\bf 8 }& 6 & 2.11300 & -1.33100 & 0.01200 \cr {\bf 9 }& 1 & -0.54700 & -0.94300 & 0.00700 \cr {\bf 10 }& 1 & 3.09600 & 1.16900 & 0.00700 \cr {\bf 11 }& 1 & 1.88200 & 3.26900 & -0.00800 \cr {\bf 12 }& 1 & -0.55300 & 3.26800 & -0.01700 \cr {\bf 13 }& 1 & -2.52600 & 1.03600 & -0.99100 \cr {\bf 14 }& 1 & 1.52400 & -2.10200 & -0.48600 \cr {\bf 15 }& 1 & 2.30200 & -1.62900 & 1.04300 \cr {\bf 16 }& 1 & 3.06200 & -1.21100 & -0.51100 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 1.75622 & 1.57210 & 0.07466 \cr {\bf 1 }& 62 & 0.66733 & 1.16250 & -0.00433 \cr {\bf 2 }& 30 & 1.34100 & 0.00000 & 0.00000 \cr {\bf 3 }& 30 & -0.67200 & 1.16100 & -0.00700 \cr {\bf 4 }& 4 & -2.17400 & 1.15900 & -0.01000 \cr {\bf 5 }& 50 & 2.11300 & -1.33100 & 0.01200 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 234 & 300 & 625 & 691 \cr \+ 811 & 823 & 828 & 877 \cr \+ 889 & 894 & 1400 & 1405 \cr \+ 1466 & 1471 & \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{linoleate}} \bigskip {\bildfyrtiotre} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 8.28200 & 1.11500 & 1.06100 \cr {\bf 2 }& 8 & 8.99100 & 1.83400 & 1.74500 \cr {\bf 3 }& 8 & 8.80800 & 0.27800 & 0.26400 \cr {\bf 4 }& 6 & 6.77900 & 1.22000 & 1.16100 \cr {\bf 5 }& 6 & 6.13400 & 0.21700 & 0.20700 \cr {\bf 6 }& 6 & 4.61300 & 0.32400 & 0.30800 \cr {\bf 7 }& 6 & 3.96700 & -0.68000 & -0.64700 \cr {\bf 8 }& 6 & 2.44600 & -0.57300 & -0.54500 \cr {\bf 9 }& 6 & 1.80000 & -1.57600 & -1.50000 \cr {\bf 10 }& 6 & 0.27900 & -1.47000 & -1.39800 \cr {\bf 11 }& 6 & -0.35900 & -2.46100 & -2.34100 \cr {\bf 12 }& 6 & -1.69400 & -2.54600 & -2.42200 \cr {\bf 13 }& 6 & -2.56000 & -1.65000 & -1.56900 \cr {\bf 14 }& 6 & -4.01500 & -1.94200 & -1.84800 \cr {\bf 15 }& 6 & -4.97100 & -1.26200 & -1.20100 \cr {\bf 16 }& 6 & -4.59400 & -0.20300 & -0.19300 \cr {\bf 17 }& 6 & -5.86100 & 0.41500 & 0.39500 \cr {\bf 18 }& 6 & -5.47900 & 1.48700 & 1.41500 \cr {\bf 19 }& 6 & -6.74700 & 2.10500 & 2.00300 \cr {\bf 20 }& 6 & -6.36600 & 3.17600 & 3.02100 \cr {\bf 21 }& 1 & 6.46800 & 2.22800 & 0.89300 \cr {\bf 22 }& 1 & 6.46800 & 1.00300 & 2.18100 \cr {\bf 23 }& 1 & 6.44500 & -0.79000 & 0.47400 \cr {\bf 24 }& 1 & 6.44500 & 0.43400 & -0.81300 \cr {\bf 25 }& 1 & 4.30100 & 1.33100 & 0.04000 \cr {\bf 26 }& 1 & 4.30100 & 0.10700 & 1.32800 \cr {\bf 27 }& 1 & 4.27800 & -1.68700 & -0.37900 \cr {\bf 28 }& 1 & 4.27800 & -0.46200 & -1.66600 \cr {\bf 29 }& 1 & 2.13400 & 0.43500 & -0.81300 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 1 & 2.13400 & -0.79000 & 0.47500 \cr {\bf 31 }& 1 & 2.11200 & -2.58400 & -1.23200 \cr {\bf 32 }& 1 & 2.11200 & -1.35900 & -2.51900 \cr {\bf 33 }& 1 & -0.03200 & -0.46200 & -1.66600 \cr {\bf 34 }& 1 & -0.03200 & -1.68700 & -0.37900 \cr {\bf 35 }& 1 & 0.26100 & -3.10200 & -2.95100 \cr {\bf 36 }& 1 & -2.15000 & -3.25500 & -3.09700 \cr {\bf 37 }& 1 & -2.34800 & -1.83400 & -0.51800 \cr {\bf 38 }& 1 & -2.34800 & -0.60900 & -1.80500 \cr {\bf 39 }& 1 & -4.28400 & -2.70000 & -2.56900 \cr {\bf 40 }& 1 & -6.01100 & -1.47200 & -1.40000 \cr {\bf 41 }& 1 & -4.00600 & -0.65400 & 0.60400 \cr {\bf 42 }& 1 & -4.00600 & 0.57100 & -0.68300 \cr {\bf 43 }& 1 & -6.44800 & 0.86600 & -0.40200 \cr {\bf 44 }& 1 & -6.44800 & -0.35900 & 0.88500 \cr {\bf 45 }& 1 & -4.89200 & 1.03600 & 2.21200 \cr {\bf 46 }& 1 & -4.89200 & 2.26100 & 0.92500 \cr {\bf 47 }& 1 & -7.33400 & 2.55600 & 1.20500 \cr {\bf 48 }& 1 & -7.33400 & 1.33100 & 2.49300 \cr {\bf 49 }& 1 & -7.26800 & 3.61600 & 3.44000 \cr {\bf 50 }& 1 & -5.77800 & 2.72500 & 3.81800 \cr {\bf 51 }& 1 & -5.77800 & 3.94900 & 2.53100 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 3.36426 & 1.21568 & 1.16645 \cr {\bf 1 }& 20 & -1.02650 & -2.50350 & -2.38150 \cr {\bf 2 }& 20 & -4.49300 & -1.60200 & -1.52450 \cr {\bf 3 }& 6 & 8.28200 & 1.11500 & 1.06100 \cr {\bf 4 }& 50 & -6.36600 & 3.17600 & 3.02100 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 1014 & 1032 & 1080 & 1098 \cr \+ 1135 & 1140 & 1531 & 1536 \cr \+ 1608 & 1626 & 1692 & 1729 \cr \+ 1734 & \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{isopropylammelide}} {\bildfyrtiofyra} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 7 & 2.52400 & -0.32800 & -0.31200 \cr {\bf 2 }& 6 & 2.10400 & -1.25000 & -1.18900 \cr {\bf 3 }& 7 & 0.79300 & -1.44800 & -1.37800 \cr {\bf 4 }& 6 & -0.10000 & -0.72400 & -0.68900 \cr {\bf 5 }& 7 & 0.31900 & 0.19800 & 0.18900 \cr {\bf 6 }& 6 & 1.63100 & 0.39600 & 0.37700 \cr {\bf 7 }& 8 & 2.06000 & 1.33900 & 1.27400 \cr {\bf 8 }& 7 & -1.48500 & -0.93300 & -0.88800 \cr {\bf 9 }& 6 & -2.46400 & -0.13800 & -0.13200 \cr {\bf 10 }& 6 & -3.87600 & -0.55800 & -0.53100 \cr {\bf 11 }& 6 & -2.26700 & -0.37600 & 1.36300 \cr {\bf 12 }& 8 & 3.01700 & -1.99000 & -1.89400 \cr {\bf 13 }& 1 & 3.92400 & -1.74100 & -1.65700 \cr {\bf 14 }& 1 & 3.02900 & 1.37300 & 1.30600 \cr {\bf 15 }& 1 & -1.80100 & -1.62800 & -1.54900 \cr {\bf 16 }& 1 & -2.32400 & 0.91700 & -0.35300 \cr {\bf 17 }& 1 & -4.60100 & 0.03000 & 0.02900 \cr {\bf 18 }& 1 & -4.01700 & -0.38900 & -1.59600 \cr {\bf 19 }& 1 & -4.01700 & -1.61400 & -0.30900 \cr {\bf 20 }& 1 & -2.99100 & 0.21200 & 1.92200 \cr {\bf 21 }& 1 & -1.26000 & -0.07700 & 1.64700 \cr {\bf 22 }& 1 & -2.40800 & -1.43100 & 1.58400 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 0.87444 & 0.08147 & 0.52261 \cr {\bf 1 }& 62 & 1.21183 & -0.52600 & -0.50033 \cr {\bf 2 }& 16 & 2.52400 & -0.32800 & -0.31200 \cr {\bf 3 }& 30 & 2.10400 & -1.25000 & -1.18900 \cr {\bf 4 }& 16 & 0.79300 & -1.44800 & -1.37800 \cr {\bf 5 }& 30 & -0.10000 & -0.72400 & -0.68900 \cr {\bf 6 }& 16 & 0.31900 & 0.19800 & 0.18900 \cr {\bf 7 }& 30 & 1.63100 & 0.39600 & 0.37700 \cr {\bf 8 }& 4 & 2.06000 & 1.33900 & 1.27400 \cr {\bf 9 }& 8 & -1.48500 & -0.93300 & -0.88800 \cr {\bf 10 }& 50 & -3.87600 & -0.55800 & -0.53100 \cr {\bf 11 }& 50 & -2.26700 & -0.37600 & 1.36300 \cr {\bf 12 }& 4 & 3.01700 & -1.99000 & -1.89400 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 212 & 278 & 410 & 476 \cr \+ 801 & 806 & 867 & 872 \cr \+ 1004 & 1070 & 1190 & 1390 \cr \+ 1395 & 1400 & 1405 & 1456 \cr \+ 1461 & 1466 & 1603 & 1669 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{Ibuprofen}} {\bildfyrtiofem} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.34300 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.01100 & 1.17300 & 0.00000 \cr {\bf 4 }& 6 & 1.33100 & 2.33900 & 0.02000 \cr {\bf 5 }& 6 & -0.01200 & 2.33400 & 0.01400 \cr {\bf 6 }& 6 & -0.67400 & 1.16200 & -0.00600 \cr {\bf 7 }& 6 & -2.23200 & 1.08300 & -0.05700 \cr {\bf 8 }& 6 & -2.90200 & 2.46400 & -0.26000 \cr {\bf 9 }& 6 & 3.55900 & 1.18000 & -0.06800 \cr {\bf 10 }& 6 & 4.00900 & 1.01200 & -1.53600 \cr {\bf 11 }& 6 & 5.54900 & 0.95800 & -1.59100 \cr {\bf 12 }& 6 & 3.50300 & 2.19300 & -2.39200 \cr {\bf 13 }& 6 & -2.73600 & 0.47100 & 1.25800 \cr {\bf 14 }& 8 & -3.99200 & 0.16300 & 1.37900 \cr {\bf 15 }& 8 & -1.77900 & 0.17600 & 2.36600 \cr {\bf 16 }& 1 & -0.53400 & -0.95100 & -0.01500 \cr {\bf 17 }& 1 & 1.89800 & -0.94000 & -0.02200 \cr {\bf 18 }& 1 & 1.88000 & 3.28200 & 0.01300 \cr {\bf 19 }& 1 & -0.53100 & 3.29100 & 0.01500 \cr {\bf 20 }& 1 & -2.52600 & 0.42400 & -0.87500 \cr {\bf 21 }& 1 & -2.51700 & 2.92000 & -1.17200 \cr {\bf 22 }& 1 & -2.68300 & 3.10700 & 0.59100 \cr {\bf 23 }& 1 & -3.98300 & 2.35300 & -0.34800 \cr {\bf 24 }& 1 & 3.94900 & 0.34500 & 0.51400 \cr {\bf 25 }& 1 & 3.96000 & 2.11000 & 0.34000 \cr {\bf 26 }& 1 & 3.60200 & 0.07900 & -1.93100 \cr {\bf 27 }& 1 & 5.91100 & 0.12000 & -0.99500 \cr {\bf 28 }& 1 & 5.95800 & 1.88700 & -1.19300 \cr {\bf 29 }& 1 & 5.87500 & 0.83400 & -2.62300 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 1 & 3.86200 & 3.13100 & -1.96800 \cr {\bf 31 }& 1 & 2.41400 & 2.19900 & -2.41300 \cr {\bf 32 }& 1 & 3.87700 & 2.09200 & -3.41100 \cr {\bf 33 }& 1 & -1.62300 & -0.86100 & 2.41900 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 3.06491 & 2.07745 & 0.27371 \cr {\bf 1 }& 62 & 0.66650 & 1.16800 & 0.00467 \cr {\bf 2 }& 30 & 2.01100 & 1.17300 & 0.00000 \cr {\bf 3 }& 30 & -0.67400 & 1.16200 & -0.00600 \cr {\bf 4 }& 50 & -2.90200 & 2.46400 & -0.26000 \cr {\bf 5 }& 50 & 5.54900 & 0.95800 & -1.59100 \cr {\bf 6 }& 50 & 3.50300 & 2.19300 & -2.39200 \cr {\bf 7 }& 6 & -2.73600 & 0.47100 & 1.25800 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 276 & 408 & 411 & 474 \cr \+ 477 & 806 & 870 & 872 \cr \+ 1002 & 1005 & 1068 & 1071 \cr \+ 1269 & 1400 & 1403 & 1407 \cr \+ 1466 & 1467 & 1473 & 1598 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{Frontalin}} {\bildfyrtiosex} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.53900 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.09800 & 1.44000 & 0.00000 \cr {\bf 4 }& 6 & 1.43600 & 2.28200 & -1.11400 \cr {\bf 5 }& 6 & 1.46900 & 1.52000 & -2.45600 \cr {\bf 6 }& 6 & 0.89700 & 0.10800 & -2.21300 \cr {\bf 7 }& 6 & 0.68300 & -0.65500 & -3.53400 \cr {\bf 8 }& 8 & 1.86000 & -0.61600 & -1.32200 \cr {\bf 9 }& 8 & -0.37800 & 0.23700 & -1.43100 \cr {\bf 10 }& 6 & 2.12400 & -0.82100 & 1.16500 \cr {\bf 11 }& 1 & -0.37300 & -0.97900 & 0.30200 \cr {\bf 12 }& 1 & -0.40100 & 0.77500 & 0.65300 \cr {\bf 13 }& 1 & 3.17300 & 1.39600 & -0.17700 \cr {\bf 14 }& 1 & 1.91400 & 1.91000 & 0.96600 \cr {\bf 15 }& 1 & 1.95200 & 3.23700 & -1.21200 \cr {\bf 16 }& 1 & 0.39700 & 2.47100 & -0.84600 \cr {\bf 17 }& 1 & 2.49400 & 1.43900 & -2.81600 \cr {\bf 18 }& 1 & 0.86300 & 2.05100 & -3.19000 \cr {\bf 19 }& 1 & 1.64100 & -0.72800 & -4.04800 \cr {\bf 20 }& 1 & -0.02400 & -0.11300 & -4.16300 \cr {\bf 21 }& 1 & 0.30200 & -1.65600 & -3.33300 \cr {\bf 22 }& 1 & 1.75300 & -1.84500 & 1.11100 \cr {\bf 23 }& 1 & 1.82600 & -0.37700 & 2.11500 \cr {\bf 24 }& 1 & 3.21100 & -0.82900 & 1.09300 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 1.92119 & 1.39131 & 0.16122 \cr {\bf 1 }& 65 & 0.78360 & -0.05420 & -0.99320 \cr {\bf 2 }& 67 & 0.96172 & 0.79839 & -1.01750 \cr {\bf 3 }& 66 & 1.54983 & 0.78900 & -1.18417 \cr {\bf 4 }& 30 & 1.53900 & 0.00000 & 0.00000 \cr {\bf 5 }& 30 & 0.89700 & 0.10800 & -2.21300 \cr {\bf 6 }& 50 & 0.68300 & -0.65500 & -3.53400 \cr {\bf 7 }& 3 & 1.86000 & -0.61600 & -1.32200 \cr {\bf 8 }& 3 & -0.37800 & 0.23700 & -1.43100 \cr {\bf 9 }& 50 & 2.12400 & -0.82100 & 1.16500 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 79 & 210 & 276 & 277 \cr \+ 673 & 804 & 870 & 871 \cr \+ 1201 & 1205 & 1210 & 1267 \cr \+ 1271 & 1276 & 1399 & 1400 \cr \+ 1408 & 1465 & 1466 & 1474 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{exo-Brevicomin}} {\bildfyrtiosju} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.54200 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.05600 & 1.45400 & 0.00000 \cr {\bf 4 }& 6 & 3.59200 & 1.46800 & 0.10400 \cr {\bf 5 }& 6 & 4.15000 & 2.87200 & -0.22500 \cr {\bf 6 }& 6 & 4.56400 & 3.57500 & 1.08400 \cr {\bf 7 }& 6 & 3.40400 & 3.57900 & 2.09900 \cr {\bf 8 }& 6 & 2.80200 & 2.16300 & 2.16100 \cr {\bf 9 }& 6 & 2.42100 & 1.76000 & 3.59700 \cr {\bf 10 }& 8 & 3.80200 & 1.21600 & 1.56500 \cr {\bf 11 }& 8 & 1.59700 & 2.12700 & 1.26100 \cr {\bf 12 }& 1 & -0.36100 & 0.51000 & -0.89300 \cr {\bf 13 }& 1 & -0.36900 & -1.02600 & 0.00300 \cr {\bf 14 }& 1 & -0.36600 & 0.51900 & 0.88600 \cr {\bf 15 }& 1 & 1.90300 & -0.51500 & -0.89000 \cr {\bf 16 }& 1 & 1.90800 & -0.51400 & 0.88900 \cr {\bf 17 }& 1 & 1.70500 & 1.97900 & -0.88800 \cr {\bf 18 }& 1 & 4.04900 & 0.70100 & -0.52200 \cr {\bf 19 }& 1 & 3.39800 & 3.46800 & -0.74200 \cr {\bf 20 }& 1 & 5.02800 & 2.77300 & -0.86300 \cr {\bf 21 }& 1 & 4.87800 & 4.59800 & 0.87500 \cr {\bf 22 }& 1 & 5.40200 & 3.02800 & 1.51700 \cr {\bf 23 }& 1 & 2.63300 & 4.28400 & 1.78800 \cr {\bf 24 }& 1 & 3.79000 & 3.87000 & 3.07600 \cr {\bf 25 }& 1 & 1.69300 & 2.46800 & 3.99300 \cr {\bf 26 }& 1 & 3.31000 & 1.75900 & 4.22800 \cr {\bf 27 }& 1 & 1.98500 & 0.76100 & 3.58500 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 3.65587 & 2.80848 & 2.06505 \cr {\bf 1 }& 65 & 2.76980 & 1.68560 & 1.01820 \cr {\bf 2 }& 67 & 3.09240 & 2.39533 & 0.86453 \cr {\bf 3 }& 66 & 3.71900 & 2.47883 & 1.13133 \cr {\bf 4 }& 50 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 5 }& 30 & 2.80200 & 2.16300 & 2.16100 \cr {\bf 6 }& 50 & 2.42100 & 1.76000 & 3.59700 \cr {\bf 7 }& 3 & 3.80200 & 1.21600 & 1.56500 \cr {\bf 8 }& 3 & 1.59700 & 2.12700 & 1.26100 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 210 & 211 & 276 & 277 \cr \+ 607 & 616 & 804 & 805 \cr \+ 814 & 870 & 1200 & 1201 \cr \+ 1205 & 1210 & 1267 & 1398 \cr \+ 1399 & 1403 & 1408 & 1465 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{Epinaphrine}} {\bildfyrtioatta} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.34000 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.02000 & 1.15500 & 0.00000 \cr {\bf 4 }& 6 & 1.35400 & 2.31900 & -0.00500 \cr {\bf 5 }& 6 & 0.01400 & 2.32400 & -0.00900 \cr {\bf 6 }& 6 & -0.67000 & 1.16700 & -0.00500 \cr {\bf 7 }& 8 & -2.16600 & 1.17300 & -0.00400 \cr {\bf 8 }& 8 & -0.75600 & -1.29100 & 0.00800 \cr {\bf 9 }& 6 & 3.57000 & 1.07400 & 0.01000 \cr {\bf 10 }& 6 & 4.25400 & 2.45500 & -0.08100 \cr {\bf 11 }& 7 & 5.76300 & 2.25500 & -0.11400 \cr {\bf 12 }& 6 & 6.47000 & 3.60000 & -0.21700 \cr {\bf 13 }& 1 & 1.86900 & -0.95300 & 0.00300 \cr {\bf 14 }& 1 & 1.87200 & 3.27600 & -0.00600 \cr {\bf 15 }& 1 & -0.54000 & 3.26300 & -0.01300 \cr {\bf 16 }& 1 & -2.52000 & 0.93100 & -0.96200 \cr {\bf 17 }& 1 & -1.03700 & -1.52300 & 0.99200 \cr {\bf 18 }& 1 & 3.88900 & 0.58300 & 0.93100 \cr {\bf 19 }& 1 & 3.99400 & 3.05100 & 0.79400 \cr {\bf 20 }& 1 & 3.93600 & 2.97100 & -0.98800 \cr {\bf 21 }& 1 & 6.08000 & 1.74900 & 0.77500 \cr {\bf 22 }& 1 & 6.21700 & 4.21600 & 0.64600 \cr {\bf 23 }& 1 & 6.15000 & 4.10600 & -1.12800 \cr {\bf 24 }& 1 & 7.54800 & 3.44700 & -0.24900 \cr {\bf 25 }& 8 & 4.01000 & 0.24000 & -1.15800 \cr {\bf 26 }& 1 & 3.68700 & 0.68900 & -2.05100 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 3.89381 & 2.38794 & 0.10061 \cr {\bf 1 }& 62 & 0.67633 & 1.16083 & -0.00317 \cr {\bf 2 }& 30 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 3 }& 30 & 2.02000 & 1.15500 & 0.00000 \cr {\bf 4 }& 30 & -0.67000 & 1.16700 & -0.00500 \cr {\bf 5 }& 4 & -2.16600 & 1.17300 & -0.00400 \cr {\bf 6 }& 4 & -0.75600 & -1.29100 & 0.00800 \cr {\bf 7 }& 8 & 5.76300 & 2.25500 & -0.11400 \cr {\bf 8 }& 50 & 6.47000 & 3.60000 & -0.21700 \cr {\bf 9 }& 4 & 4.01000 & 0.24000 & -1.15800 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 102 & 234 & 300 & 325 \cr \+ 523 & 696 & 828 & 846 \cr \+ 855 & 894 & 912 & 919 \cr \+ 921 & 1117 & 1290 & 1315 \cr \+ 1449 & 1488 & 1513 & 1515 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{Dopamine}} {\bildfyrtionio} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.34100 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.02200 & 1.15800 & 0.00000 \cr {\bf 4 }& 6 & 1.34600 & 2.31900 & -0.00500 \cr {\bf 5 }& 6 & 0.00500 & 2.31800 & -0.00300 \cr {\bf 6 }& 6 & -0.66900 & 1.16000 & 0.00000 \cr {\bf 7 }& 8 & -2.16900 & 1.16500 & -0.00400 \cr {\bf 8 }& 8 & -0.74300 & 3.61700 & -0.00900 \cr {\bf 9 }& 6 & 3.56900 & 1.09200 & -0.00900 \cr {\bf 10 }& 6 & 4.23400 & 2.42900 & 0.38400 \cr {\bf 11 }& 7 & 5.73900 & 2.23400 & 0.50100 \cr {\bf 12 }& 1 & -0.54600 & -0.94300 & -0.00200 \cr {\bf 13 }& 1 & 1.88000 & -0.94700 & -0.00500 \cr {\bf 14 }& 1 & 1.86800 & 3.27400 & -0.01500 \cr {\bf 15 }& 1 & -2.51600 & 1.53500 & -0.92300 \cr {\bf 16 }& 1 & -0.92500 & 3.90900 & -1.00100 \cr {\bf 17 }& 1 & 3.90300 & 0.81500 & -1.00800 \cr {\bf 18 }& 1 & 3.88900 & 0.32300 & 0.69400 \cr {\bf 19 }& 1 & 3.84500 & 2.76000 & 1.34700 \cr {\bf 20 }& 1 & 4.03300 & 3.18600 & -0.37400 \cr {\bf 21 }& 1 & 6.13900 & 1.90000 & -0.43400 \cr {\bf 22 }& 1 & 5.95100 & 1.51200 & 1.26100 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 3.48249 & 2.35402 & 0.25978 \cr {\bf 1 }& 62 & 0.67417 & 1.15917 & -0.00133 \cr {\bf 2 }& 30 & 2.02200 & 1.15800 & 0.00000 \cr {\bf 3 }& 30 & 0.00500 & 2.31800 & -0.00300 \cr {\bf 4 }& 30 & -0.66900 & 1.16000 & 0.00000 \cr {\bf 5 }& 4 & -2.16900 & 1.16500 & -0.00400 \cr {\bf 6 }& 4 & -0.74300 & 3.61700 & -0.00900 \cr {\bf 7 }& 7 & 5.73900 & 2.23400 & 0.50100 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 120 & 127 & 129 & 318 \cr \+ 325 & 327 & 714 & 721 \cr \+ 723 & 912 & 919 & 921 \cr \+ 1290 & 1308 & 1315 & 1317 \cr \+ 1488 & 1506 & 1513 & 1515 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{D-3-hydroxyproline}} {\bildfemtio} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 7 & -0.65300 & 1.27100 & 1.14000 \cr {\bf 2 }& 6 & -1.97600 & 1.18700 & 0.44900 \cr {\bf 3 }& 6 & -1.87700 & -0.07800 & -0.42300 \cr {\bf 4 }& 6 & -0.52700 & -0.75600 & -0.12200 \cr {\bf 5 }& 8 & 0.04100 & -1.32900 & -1.30300 \cr {\bf 6 }& 6 & 0.32400 & 0.42000 & 0.39300 \cr {\bf 7 }& 6 & 1.45300 & -0.04800 & 1.27900 \cr {\bf 8 }& 8 & 2.60700 & 0.22000 & 0.99000 \cr {\bf 9 }& 8 & 1.20100 & -0.72300 & 2.32500 \cr {\bf 10 }& 1 & -2.15800 & 2.07000 & -0.16000 \cr {\bf 11 }& 1 & -2.78900 & 1.10500 & 1.16800 \cr {\bf 12 }& 1 & -1.91500 & 0.20100 & -1.47400 \cr {\bf 13 }& 1 & -2.68700 & -0.75900 & -0.16900 \cr {\bf 14 }& 1 & -0.74700 & 0.91900 & 2.10900 \cr {\bf 15 }& 1 & -0.32600 & 2.25300 & 1.14000 \cr {\bf 16 }& 1 & 0.79500 & 0.96600 & -0.42200 \cr {\bf 17 }& 1 & -0.63300 & -1.52800 & 0.63700 \cr {\bf 18 }& 1 & 0.20500 & -2.27500 & -1.16600 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 0.29646 & 0.87020 & 0.99076 \cr {\bf 1 }& 65 & -0.94180 & 0.40880 & 0.28740 \cr {\bf 2 }& 8 & -0.65300 & 1.27100 & 1.14000 \cr {\bf 3 }& 4 & 0.04100 & -1.32900 & -1.30300 \cr {\bf 4 }& 6 & 1.45300 & -0.04800 & 1.27900 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 54 & 120 & 241 & 252 \cr \+ 307 & 318 & 648 & 835 \cr \+ 901 & \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{D-tartarate}} {\bildfemtioett} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.34600 & 0.81200 & 1.08900 \cr {\bf 2 }& 8 & 0.63400 & 1.23700 & -0.24600 \cr {\bf 3 }& 6 & 1.52500 & 0.04600 & 1.63900 \cr {\bf 4 }& 8 & 2.09700 & 0.44300 & 2.64100 \cr {\bf 5 }& 8 & 1.92100 & -1.01200 & 1.05900 \cr {\bf 6 }& 6 & -0.88800 & -0.08900 & 1.08100 \cr {\bf 7 }& 6 & -2.06700 & 0.67800 & 0.53100 \cr {\bf 8 }& 8 & -3.06100 & 0.84400 & 1.21800 \cr {\bf 9 }& 8 & -2.02400 & 1.14900 & -0.64800 \cr {\bf 10 }& 8 & -0.63800 & -1.23300 & 0.26000 \cr {\bf 11 }& 1 & 0.15500 & 1.68300 & 1.71300 \cr {\bf 12 }& 1 & -1.10800 & -0.41200 & 2.09600 \cr {\bf 13 }& 1 & 1.41700 & 1.81000 & -0.24900 \cr {\bf 14 }& 1 & -1.41700 & -1.81000 & 0.24900 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 0.35359 & 0.72846 & 1.21939 \cr {\bf 1 }& 4 & 0.63400 & 1.23700 & -0.24600 \cr {\bf 2 }& 6 & 1.52500 & 0.04600 & 1.63900 \cr {\bf 3 }& 6 & -2.06700 & 0.67800 & 0.53100 \cr {\bf 4 }& 4 & -0.63800 & -1.23300 & 0.26000 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 637 & 835 & 1231 & 1297 \cr \+ 1429 & 1495 & \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{Coniine}} {\bildfemtiotva} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.54400 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.07400 & 1.45100 & 0.00000 \cr {\bf 4 }& 6 & 1.54900 & 2.18200 & -1.25400 \cr {\bf 5 }& 6 & 0.01100 & 2.17600 & -1.23900 \cr {\bf 6 }& 7 & -0.50300 & 0.74800 & -1.22600 \cr {\bf 7 }& 6 & -0.49700 & -1.46200 & 0.00200 \cr {\bf 8 }& 6 & -2.01700 & -1.56100 & 0.14900 \cr {\bf 9 }& 6 & -2.43700 & -3.03000 & 0.29300 \cr {\bf 10 }& 1 & -0.35500 & 0.50100 & 0.90000 \cr {\bf 11 }& 1 & 1.90600 & -0.51600 & -0.89000 \cr {\bf 12 }& 1 & 1.90700 & -0.51900 & 0.88700 \cr {\bf 13 }& 1 & 3.16400 & 1.44000 & -0.02000 \cr {\bf 14 }& 1 & 1.73600 & 1.97000 & 0.89900 \cr {\bf 15 }& 1 & 1.90800 & 1.68000 & -2.15200 \cr {\bf 16 }& 1 & 1.90100 & 3.21300 & -1.25000 \cr {\bf 17 }& 1 & -0.36300 & 2.68400 & -2.12800 \cr {\bf 18 }& 1 & -0.34300 & 2.69800 & -0.35000 \cr {\bf 19 }& 1 & -1.57200 & 0.76800 & -1.23800 \cr {\bf 20 }& 1 & -0.04100 & -1.98400 & 0.84400 \cr {\bf 21 }& 1 & -0.20000 & -1.95100 & -0.92600 \cr {\bf 22 }& 1 & -2.49900 & -1.14900 & -0.73700 \cr {\bf 23 }& 1 & -2.33600 & -1.00800 & 1.03200 \cr {\bf 24 }& 1 & -1.99000 & -3.46900 & 1.18600 \cr {\bf 25 }& 1 & -2.14200 & -3.60000 & -0.58800 \cr {\bf 26 }& 1 & -3.52200 & -3.04800 & 0.38800 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 1.21151 & 1.35631 & 0.36550 \cr {\bf 1 }& 66 & 0.77917 & 1.09283 & -0.61983 \cr {\bf 2 }& 8 & -0.50300 & 0.74800 & -1.22600 \cr {\bf 3 }& 50 & -2.43700 & -3.03000 & 0.29300 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 210 & 215 & 266 & 276 \cr \+ 281 & \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{coniine}} {\bildfemtiotre} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.11070 & 0.09340 & 0.27700 \cr {\bf 2 }& 6 & 1.66540 & 0.09230 & 0.30750 \cr {\bf 3 }& 6 & 2.22250 & 1.53760 & 0.28720 \cr {\bf 4 }& 6 & 1.69890 & 2.27470 & -0.96890 \cr {\bf 5 }& 6 & 0.15180 & 2.25480 & -0.96970 \cr {\bf 6 }& 7 & -0.34160 & 0.86100 & -0.90920 \cr {\bf 7 }& 6 & -0.40520 & -1.37800 & 0.25010 \cr {\bf 8 }& 6 & -1.93990 & -1.52330 & 0.45820 \cr {\bf 9 }& 6 & -2.35060 & -3.01370 & 0.59240 \cr {\bf 10 }& 1 & -0.25550 & 0.58230 & 1.19660 \cr {\bf 11 }& 1 & 2.04440 & -0.45230 & -0.57260 \cr {\bf 12 }& 1 & 2.03220 & -0.41920 & 1.21320 \cr {\bf 13 }& 1 & 3.32520 & 1.51580 & 0.27430 \cr {\bf 14 }& 1 & 1.90030 & 2.07340 & 1.19540 \cr {\bf 15 }& 1 & 2.06880 & 1.76900 & -1.87620 \cr {\bf 16 }& 1 & 2.06520 & 3.31510 & -0.97770 \cr {\bf 17 }& 1 & -0.21180 & 2.73170 & -1.89540 \cr {\bf 18 }& 1 & -0.23150 & 2.83180 & -0.11120 \cr {\bf 19 }& 1 & -1.42060 & 0.86140 & -0.97810 \cr {\bf 20 }& 1 & 0.09180 & -1.93500 & 1.06130 \cr {\bf 21 }& 1 & -0.12040 & -1.84210 & -0.70780 \cr {\bf 22 }& 1 & -2.49360 & -1.10040 & -0.39420 \cr {\bf 23 }& 1 & -2.24280 & -0.98570 & 1.37190 \cr {\bf 24 }& 1 & -1.85790 & -3.47470 & 1.46270 \cr {\bf 25 }& 1 & -2.06480 & -3.57260 & -0.31250 \cr {\bf 26 }& 1 & -3.44100 & -3.09700 & 0.72590 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 1.34926 & 1.43879 & 0.65902 \cr {\bf 1 }& 66 & 0.91795 & 1.18563 & -0.32935 \cr {\bf 2 }& 8 & -0.34160 & 0.86100 & -0.90920 \cr {\bf 3 }& 50 & -2.35060 & -3.01370 & 0.59240 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 210 & 215 & 266 & 276 \cr \+ 281 & \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{Disulfiram}} {\bildfemtiofyra} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 16 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 16 & 2.04800 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.68000 & 1.66700 & 0.00000 \cr {\bf 4 }& 7 & 4.19100 & 1.84300 & 0.07900 \cr {\bf 5 }& 6 & 4.61100 & 1.90800 & 1.55500 \cr {\bf 6 }& 6 & 6.15300 & 1.89800 & 1.71300 \cr {\bf 7 }& 6 & 4.66100 & 3.06700 & -0.71900 \cr {\bf 8 }& 6 & 5.93000 & 2.70900 & -1.53200 \cr {\bf 9 }& 6 & -0.63200 & 0.10600 & -1.66400 \cr {\bf 10 }& 7 & -2.14300 & 0.03800 & -1.84400 \cr {\bf 11 }& 6 & -2.56300 & -1.43100 & -2.00300 \cr {\bf 12 }& 6 & -4.10500 & -1.58900 & -2.00300 \cr {\bf 13 }& 6 & -2.61300 & 0.91200 & -3.01500 \cr {\bf 14 }& 6 & -3.88200 & 1.70100 & -2.60600 \cr {\bf 15 }& 16 & 0.33200 & -0.19300 & -2.89100 \cr {\bf 16 }& 16 & 1.71600 & 2.87300 & 0.37600 \cr {\bf 17 }& 1 & 4.22000 & 1.02400 & 2.05900 \cr {\bf 18 }& 1 & 4.19100 & 2.79500 & 2.03200 \cr {\bf 19 }& 1 & 6.58100 & 2.82100 & 1.32100 \cr {\bf 20 }& 1 & 6.54900 & 1.04900 & 1.15700 \cr {\bf 21 }& 1 & 6.42900 & 1.79700 & 2.76400 \cr {\bf 22 }& 1 & 4.84400 & 3.91300 & -0.05500 \cr {\bf 23 }& 1 & 3.89000 & 3.34300 & -1.43800 \cr {\bf 24 }& 1 & 5.67900 & 1.88100 & -2.19500 \cr {\bf 25 }& 1 & 6.74100 & 2.39900 & -0.87600 \cr {\bf 26 }& 1 & 6.25500 & 3.56000 & -2.13200 \cr {\bf 27 }& 1 & -2.17200 & -1.98900 & -1.15200 \cr {\bf 28 }& 1 & -2.14300 & -1.85000 & -2.91800 \cr {\bf 29 }& 1 & -4.53400 & -1.13900 & -2.89900 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Origin source file {\it cont.} \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 30 }& 1 & -4.50100 & -1.08700 & -1.12000 \cr {\bf 31 }& 1 & -4.38200 & -2.64300 & -1.96900 \cr {\bf 32 }& 1 & -2.79600 & 0.30300 & -3.90200 \cr {\bf 33 }& 1 & -1.84200 & 1.64800 & -3.24500 \cr {\bf 34 }& 1 & -3.63100 & 2.31100 & -1.73800 \cr {\bf 35 }& 1 & -4.69300 & 1.02700 & -2.33800 \cr {\bf 36 }& 1 & -4.20700 & 2.35400 & -3.41700 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 4.20821 & 2.29707 & 0.28353 \cr {\bf 1 }& 40 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 40 & 2.04800 & 0.00000 & 0.00000 \cr {\bf 3 }& 9 & 4.19100 & 1.84300 & 0.07900 \cr {\bf 4 }& 50 & 6.15300 & 1.89800 & 1.71300 \cr {\bf 5 }& 50 & 5.93000 & 2.70900 & -1.53200 \cr {\bf 6 }& 9 & -2.14300 & 0.03800 & -1.84400 \cr {\bf 7 }& 50 & -4.10500 & -1.58900 & -2.00300 \cr {\bf 8 }& 50 & -3.88200 & 1.70100 & -2.60600 \cr {\bf 9 }& 40 & 0.33200 & -0.19300 & -2.89100 \cr {\bf 10 }& 40 & 1.71600 & 2.87300 & 0.37600 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 95 & 152 & 161 & 277 \cr \+ 293 & 343 & 350 & 416 \cr \+ 474 & 475 & 482 & 682 \cr \+ 746 & 871 & 880 & 937 \cr \+ 944 & 1276 & 1474 & 1530 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{beta-D-Gal}} {\bildfemtiofem} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.55400 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.04700 & 1.45700 & 0.00000 \cr {\bf 4 }& 6 & 1.47700 & 2.20200 & 1.20800 \cr {\bf 5 }& 6 & -0.04100 & 2.12900 & 1.25800 \cr {\bf 6 }& 8 & -0.49700 & 0.74100 & 1.22600 \cr {\bf 7 }& 6 & -0.54700 & -1.46400 & 0.02200 \cr {\bf 8 }& 8 & -2.03200 & -1.42400 & -0.03600 \cr {\bf 9 }& 8 & 2.08000 & -0.67100 & 1.23900 \cr {\bf 10 }& 8 & 3.54100 & 1.48400 & 0.02200 \cr {\bf 11 }& 8 & 1.95700 & 3.60600 & 1.21900 \cr {\bf 12 }& 8 & -0.57300 & 2.82500 & 2.42100 \cr {\bf 13 }& 1 & -0.35500 & 0.50700 & -0.90000 \cr {\bf 14 }& 1 & 1.93800 & -0.50600 & -0.88700 \cr {\bf 15 }& 1 & 1.70900 & 1.94700 & -0.91200 \cr {\bf 16 }& 1 & 1.86300 & 1.72300 & 2.10400 \cr {\bf 17 }& 1 & -0.45400 & 2.63000 & 0.38700 \cr {\bf 18 }& 1 & -0.25300 & -1.97300 & 0.94000 \cr {\bf 19 }& 1 & -0.18700 & -2.03100 & -0.83800 \cr {\bf 20 }& 1 & -2.30500 & -0.96800 & -0.94100 \cr {\bf 21 }& 1 & 2.02000 & -1.71400 & 1.14000 \cr {\bf 22 }& 1 & 3.88300 & 0.99600 & -0.84200 \cr {\bf 23 }& 1 & 1.62800 & 4.12700 & 0.36900 \cr {\bf 24 }& 1 & -0.22100 & 3.80700 & 2.30700 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 1.74055 & 1.91368 & 1.04308 \cr {\bf 1 }& 66 & 0.75667 & 1.08817 & 0.61533 \cr {\bf 2 }& 3 & -0.49700 & 0.74100 & 1.22600 \cr {\bf 3 }& 4 & -2.03200 & -1.42400 & -0.03600 \cr {\bf 4 }& 4 & 2.08000 & -0.67100 & 1.23900 \cr {\bf 5 }& 4 & 3.54100 & 1.48400 & 0.02200 \cr {\bf 6 }& 4 & 1.95700 & 3.60600 & 1.21900 \cr {\bf 7 }& 4 & -0.57300 & 2.82500 & 2.42100 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 61 & 127 & 259 & 325 \cr \+ 457 & 523 & 655 & 721 \cr \+ 853 & 919 & 1051 & 1117 \cr \+ 1216 & 1249 & 1282 & 1315 \cr \+ 1414 & 1447 & 1480 & 1513 \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject {\bigabf \centerline{Benzoic-acid}} {\bildfemtiosex} Origin source file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf 1 }& 6 & 0.00000 & 0.00000 & 0.00000 \cr {\bf 2 }& 6 & 1.34100 & 0.00000 & 0.00000 \cr {\bf 3 }& 6 & 2.03000 & 1.15100 & 0.00000 \cr {\bf 4 }& 6 & 1.36100 & 2.31400 & 0.00000 \cr {\bf 5 }& 6 & 0.01900 & 2.33700 & 0.00000 \cr {\bf 6 }& 6 & -0.65400 & 1.17400 & 0.00000 \cr {\bf 7 }& 6 & -1.99600 & 1.18400 & 0.00100 \cr {\bf 8 }& 8 & -2.66700 & 0.06800 & -0.00200 \cr {\bf 9 }& 8 & -2.74200 & 2.49600 & -0.00400 \cr {\bf 10 }& 1 & -0.54700 & -0.94400 & 0.00000 \cr {\bf 11 }& 1 & 1.88000 & -0.94800 & 0.00000 \cr {\bf 12 }& 1 & 3.12100 & 1.14100 & 0.00000 \cr {\bf 13 }& 1 & 1.91700 & 3.25100 & 0.00000 \cr {\bf 14 }& 1 & -0.51200 & 3.29000 & 0.00000 \cr {\bf 15 }& 1 & -3.02100 & 2.75300 & -0.98300 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Feature file \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&\cr No. & Atom Number & x & y & z \cr &&&&\cr \noalign{\hrule} &&&&\cr {\bf n} & center of mass & 0.84830 & 1.93230 & -0.01536 \cr {\bf 1 }& 62 & 0.68283 & 1.16267 & 0.00000 \cr {\bf 2 }& 30 & -0.65400 & 1.17400 & 0.00000 \cr {\bf 3 }& 6 & -1.99600 & 1.18400 & 0.00100 \cr &&&&\cr\noalign{\hrule}}}} \bigskip \bigskip Resulting bit string: Table of 1 positions \smallskip \settabs 4 \columns \+ 38 & 41 & 45 & 239 \cr \+ 243 & \cr \smallskip % &&&&\cr\noalign{\hrule}}}} \vfill\eject %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% {\bigabf \centerline{9.7 Program kol.f90}} \smallskip {\obeylines program omv implicit none integer,dimension(:,:),allocatable::atomnr integer,dimension(:,:),allocatable::platsixyz integer,dimension(:),allocatable::atomsort integer::temppos, antalatomer, swppi, i, j, aktatomnr, centrarakn, centrarakn2, il, direktr, dubbeltyp1, dubbelbindnrakn, mswppi real, dimension(:,:),allocatable::posxyz integer, dimension(:), allocatable::funkgrupp real::swpp, x, y, z logical::dba, karbo, imineimide integer, dimension(200) :: mojlkon integer, dimension(200) :: mojlkon2 integer, dimension(20) :: direkt real, dimension(2,20) :: lasvarden character, dimension(100) :: inlasn integer, dimension(100) :: inlasnv character::filval, filtemp real, dimension(3,200) :: potentiellacentraxyz %! Nedanstaende vector haller koll pa avst mellan andatomerna for att dessa skall kunna matchas med ant. i en ring ingaende atomer integer, dimension(200) :: potavst logical, dimension(200) :: arom integer, dimension(3,200) :: potentiellacentranr integer, dimension(3,200) :: centraplatsixyz real, dimension(3,40) :: riktigacentraxyz integer, dimension(40) :: centratyp real, dimension(4,200) :: dubbelbindningscentra integer, dimension(200) :: dubbeltyp %! Det kan tyckas vara sl\"oseri med minne med en vektor bara f\"or att markera dubbel-trippelbindning %! Nedanstaende koordinat upptrader knappast och sorteras sist potentiellacentraxyz=-1000000.0 dubbelbindnrakn=0 dubbeltyp=0 arom=.false. centrarakn2=1 %! Nedanstaende raknas upp innan forsta anvandningen centrarakn=0 open (unit=10,action='read',file="kolfil") do il=1, 19, 1 if (il==3 .or. il==4 .or. il==12 .or. il==13) then read (10,*) (swppi, lasvarden(1,il), lasvarden(2,il)) else read (10,*) (swppi, lasvarden(1,il)) end if end do close (unit=10,status='keep') %! Med nedanstŒende rader lŠses fillistan in sŒ att en fil kan vŠljas. inlasnv(1)=48 inlasnv(2)=65 inlasnv(3)=49 inlasnv(4)=12 inlasnv(5)=16 inlasnv(6)=9 inlasnv(7)=14 inlasnv(8)=43 inlasnv(9)=27 inlasnv(10)=57 inlasnv(11)=23 inlasnv(12)=17 inlasnv(13)=55 inlasnv(14)=50 inlasnv(15)=40 inlasnv(16)=53 inlasnv(17)=33 inlasnv(18)=28 inlasnv(19)=16 inlasnv(20)=17 inlasnv(21)=54 inlasnv(22)=72 inlasnv(23)=31 inlasnv(24)=48 inlasnv(25)=52 inlasnv(26)=14 inlasnv(27)=14 inlasnv(28)= 13 inlasnv(29)= 27 inlasnv(30)= 23 inlasnv(31)= 28 inlasnv(32)= 25 inlasnv(33)= 13 inlasnv(34)= 20 inlasnv(35)= 17 inlasnv(36)= 13 inlasnv(37)= 26 inlasnv(38)= 26 inlasnv(39)= 26 inlasnv(40)= 24 inlasnv(41)= 32 inlasnv(42)= 16 inlasnv(43)= 51 inlasnv(44)= 22 inlasnv(45)= 33 inlasnv(46)= 24 inlasnv(47)= 27 inlasnv(48)= 26 inlasnv(49)= 22 inlasnv(50)= 18 inlasnv(51)= 14 inlasnv(52)= 26 inlasnv(53)= 26 inlasnv(54)= 36 inlasnv(55)= 24 inlasnv(56)= 15 print *, "" print *, "Du kan vŠlja mellan nedanstŒende filer:" print *, "" % Datorn skriver bara ut f\"orsta bokstaven i en char-variabel. Idiotiskt men sant % Dessutom fungerar inte \n el. \r som radmatningstecken print *,"bensatropin- 1" print *,"budesonid- 2" print *,"bupivakain- 3" print *,"2-chloro-4-hydroxy-6-amino-1,3,5-triazine- 4" print *,"2-hydroxyglutarate- 5" print *,"2-chloroethanol- 6" print *,"2-hydroxy-4,6-diamino-1,3,5-triazine- 7" print *,"kokain- 8" print *,"4-Methylheptan-3-ol- 9" print *,"lofepramin- 10" print *,"Amphetamine- 11" print *,"ar0016- 12" print *,"meklozin- 13" print *,"metadon- 14" print *,"morfin- 15" print *,"noskapin- 16" print *,"oxotremorin- 17" print *,"atrazine- 18" print *,"Benalcohol- 19" print *,"prokain- 20" print *,"simanneal- 21" print *,"terfenadin- 22" print *,"tiazotienol- 23" print *,"trimipramin- 24" print *,"meropenem- 25" print *,"Benzaldehyde- 26" print *,"2,4-dihydroxy-6-amino-1,3,5-triazine- 27" print *,"2-chloro-4,6-diamino-1,3,5-triazine- 28" print *,"spirodioxaundecane- 29" print *,"santene- 30" print *,"S-6-Methyl- 31" print *,"R-Sulcatol- 32" print *,"Phenol- 33" print *,"R-Seudenol- 34" print *,"Piperonal- 35" print *,"Pentachlorophenol- 36" print *,"Nicotine- 37" print *,"Nicotine2- 38" print *,"nicotine- 39" print *,"myo-inositol- 40" print *,"Mescaline- 41" print *,"m-Cresol- 42" print *,"linoleate- 43" print *,"isopropylammelide- 44" print *,"Ibuprofen- 45" print *,"Frontalin- 46" print *,"exo-Brevicomin- 47" print *,"Epinaphrine- 48" print *,"Dopamine- 49" print *,"D-3-hydroxyproline- 50" print *,"D-tartarate- 51" print *,"Coniine- 52" print *,"coniine- 53" print *,"Disulfiram- 54" print *,"beta-D-Gal- 55" print *,"Benzoic-acid- 56" print *, "" print *, "Vilken fil vill du lŠsa in? Angiv numret" filtemp="VŠlj en befintlig fil%! " swppi=0 read *, swppi mswppi=swppi %! print *, "" antalatomer=inlasnv(swppi); allocate (atomnr(3,antalatomer)) allocate (atomsort(antalatomer)) allocate (funkgrupp(antalatomer)) allocate (posxyz(3,antalatomer)) allocate (platsixyz(3,antalatomer)) %! Eftersom datorn vid open bara lŠser f\"orsta bokstaven i en char-variabel krŠvs... if(swppi==1) open (unit=10,action='read',file="bensatropin-") if(swppi==2) open (unit=10,action='read',file="budesonid-") if(swppi==3) open (unit=10,action='read',file="bupivakain-") if(swppi==4) open (unit=10,action='read',file="2-chloro-4-hydroxy-6-amino-1,3,5-triazine-") if(swppi==5) open (unit=10,action='read',file="2-hydroxyglutarate-") if(swppi==6) open (unit=10,action='read',file="2-chloroethanol-") if(swppi==7) open (unit=10,action='read',file="2-hydroxy-4,6-diamino-1,3,5-triazine-") if(swppi==8) open (unit=10,action='read',file="kokain-") if(swppi==9) open (unit=10,action='read',file="4-Methylheptan-3-ol-") if(swppi==10) open (unit=10,action='read',file="lofepramin-") if(swppi==11) open (unit=10,action='read',file="Amphetamine-") if(swppi==12) open (unit=10,action='read',file="ar0016-") if(swppi==13) open (unit=10,action='read',file="meklozin-") if(swppi==14) open (unit=10,action='read',file="metadon-") if(swppi==15) open (unit=10,action='read',file="morfin-") if(swppi==16) open (unit=10,action='read',file="noskapin-") if(swppi==17) open (unit=10,action='read',file="oxotremorin-") if(swppi==18) open (unit=10,action='read',file="atrazine-") if(swppi==19) open (unit=10,action='read',file="Benalcohol-") if(swppi==20) open (unit=10,action='read',file="prokain-") if(swppi==21) open (unit=10,action='read',file="simanneal-") if(swppi==22) open (unit=10,action='read',file="terfenadin-") if(swppi==23) open (unit=10,action='read',file="tiazotienol-") if(swppi==24) open (unit=10,action='read',file="trimipramin-") if(swppi==25) open (unit=10,action='read',file="meropenem-") if(swppi==26) open (unit=10,action='read',file="Benzaldehyde-") if(swppi==27) open (unit=10,action='read',file="2,4-dihydroxy-6-amino-1,3,5-triazine-") if(swppi==28) open (unit=10,action='read',file="2-chloro-4,6-diamino-1,3,5-triazine-") if(swppi==29) open (unit=10,action='read',file="spirodioxaundecane-") if(swppi==30) open (unit=10,action='read',file="santene-") if(swppi==31) open (unit=10,action='read',file="S-6-Methyl-") if(swppi==32) open (unit=10,action='read',file="R-Sulcatol-") if(swppi==33) open (unit=10,action='read',file="Phenol-") if(swppi==34) open (unit=10,action='read',file="R-Seudenol-") if(swppi==35) open (unit=10,action='read',file="Piperonal-") if(swppi==36) open (unit=10,action='read',file="Pentachlorophenol-") if(swppi==37) open (unit=10,action='read',file="Nicotine-") if(swppi==38) open (unit=10,action='read',file="Nicotine2-") if(swppi==39) open (unit=10,action='read',file="nicotine-") if(swppi==40) open (unit=10,action='read',file="myo-inositol-") if(swppi==41) open (unit=10,action='read',file="Mescaline-") if(swppi==42) open (unit=10,action='read',file="m-Cresol-") if(swppi==43) open (unit=10,action='read',file="linoleate-") if(swppi==44) open (unit=10,action='read',file="isopropylammelide-") if(swppi==45) open (unit=10,action='read',file="Ibuprofen-") if(swppi==46) open (unit=10,action='read',file="Frontalin-") if(swppi==47) open (unit=10,action='read',file="exo-Brevicomin-") if(swppi==48) open (unit=10,action='read',file="Epinaphrine-") if(swppi==49) open (unit=10,action='read',file="Dopamine-") if(swppi==50) open (unit=10,action='read',file="D-3-hydroxyproline-") if(swppi==51) open (unit=10,action='read',file="D-tartarate-") if(swppi==52) open (unit=10,action='read',file="Coniine-") if(swppi==53) open (unit=10,action='read',file="coniine-") if(swppi==54) open (unit=10,action='read',file="Disulfiram-") if(swppi==55) open (unit=10,action='read',file="beta-D-Gal-") if(swppi==56) open (unit=10,action='read',file="Benzoic-acid-") %! read (10,*) (atomsort(I), posxyz(:,I),I=1,antalatomer) do il=1, antalatomer, 1 read (10,*) (atomsort(il), posxyz(1,il), posxyz(2,il), posxyz(3,il)) end do centraplatsixyz=0 funkgrupp=0 close (unit=10,status='keep') do i=1, antalatomer, 1 atomnr(1,i)=i atomnr(2,i)=i atomnr(3,i)=i end do %! SORTERING (tillfalligt den enklaste) do i=1, 3, 1 do j=1, antalatomer-1, 1 temppos=TRANSFER(MAXLOC(posxyz(i,j:antalatomer)),temppos)+j-1 swpp=posxyz(i,temppos) posxyz(i,temppos)=posxyz(i,j) posxyz(i,j)=swpp swppi=atomnr(i,temppos) atomnr(i,temppos)=atomnr(i,j) atomnr(i,j)=swppi end do end do %! SLUT SORTERING %! print *, "" %! Pa vilken plats i de nya vektorerna har ursprungsplatserna hamnat? (=korsreferens for att se var ID-numren finns) do i=1, 3, 1 do j=1, antalatomer, 1 platsixyz(i,atomnr(i,atomnr(i,j)))=atomnr(i,j) end do end do %! NU AR ORGINALFILEN INLAGD PA atomsort(-n) och posxyxorg(-3,-n) %! Procedur for utfinnande av ringstrukturer %! Varje ringstruktur benamnes genom sin forsta atom %! Vare ringstruktur upptar en vektor vilken avser alla i ringen ingaende atomer %! Konnektioner till laga atomnr raknas forst %! Mojliga konnexioner for en atom. %! Alla atomer med avstand $<$2.6 angstram i x,y och z-led mot basatomen listas och sorteras map nr. Om ett nr upptrader 3 ggr sa berakna avst do aktatomnr=1, antalatomer, 1 dba=.true. if (atomsort(aktatomnr)$>$1) then %! Enkel averforing av Cl, F, I if (atomsort(aktatomnr)==9) funkgrupp(aktatomnr)=45 if (atomsort(aktatomnr)==17) funkgrupp(aktatomnr)=46 if (atomsort(aktatomnr)==35) funkgrupp(aktatomnr)=47 if (atomsort(aktatomnr)==53) funkgrupp(aktatomnr)=48 swppi=0 mojlkon=0 do i=1, 3, 1 j=platsixyz(i,aktatomnr) swpp=posxyz(i,j) %! Jag bedomer absolutvardet for enkelhets skull. Da kan satsen overforas till en tabell som ar sorterad med minimivarden overst. Atomen sjalv raknas. Vateatomer bort do while(j$>$0 .and. ABS(posxyz(i,j)-swpp)$<$lasvarden(1,1)) if (atomsort(atomnr(i,j))$>$1) then %! Ovanstaende ingar inte i whilesatsen. Da skulle loopen sluta vid vateatomer swppi=swppi+1 mojlkon(swppi)=atomnr(i,j) end if j=j-1 end do %! Nu raknar vi uppat istallet j=platsixyz(i,aktatomnr) do while(j$<$antalatomer+1 .and. ABS(posxyz(i,j)-swpp)$<$lasvarden(1,1)) if (atomsort(atomnr(i,j))$>$1) then %! Ovanstaende ingar inte i whilesatsen. Da skulle loopen sluta vid vateatomer swppi=swppi+1 mojlkon(swppi)=atomnr(i,j) end if j=j+1 end do %! print *, "" end do %! print *, "" %! print *, "" %! Egentligen ar val ra testning av avstand snabbare har, da icke scriptsprak med inbyggda sort-funktioner anvands, men nu hamnar ocksa stora nr forst - overblickbart %! Daremot borde den inledande sorteringen (med annan algoritm) kunna motiveras med att man slipper testa n*n/2 avstand %! Vateatomerna sorteras preliminart i samma veva %! Jag har forslag till en mycket snabb sorteringsalgoritm do j=1, 199, 1 temppos=TRANSFER(MAXLOC(mojlkon(j:200)),temppos)+j-1 swppi=mojlkon(temppos) mojlkon(temppos)=mojlkon(j) mojlkon(j)=swppi end do mojlkon2=0 temppos=0 swppi=1 j=1 do while(mojlkon(temppos+1)$>$0) temppos=temppos+swppi swppi=1 do while(mojlkon(temppos+swppi)==mojlkon(temppos) .and. \noindent mojlkon(temppos+swppi)$>$0) swppi=swppi+1 end do if(swppi$>$2 .and. swppi$<$4) then mojlkon2(j)=mojlkon(temppos) j=j+1 end if end do %! Och de nr vilka svarar mot ett totalt avst pa 1.9$<$avst$<$2.70 A behalles. Tillbaka till mojlkon mojlkon=0 direkt=0 direktr=0 i=1 j=1 %! Pga av att dubbelbindntyp nollstalls m.a.p varje ny granne anvands en speciell variabel imineimide=.false. do while(mojlkon2(j)$>$0) swpp=(posxyz(1,platsixyz(1,mojlkon2(j))) - posxyz(1,platsixyz(1,aktatomnr)))**2 swpp=swpp+ (posxyz(2,platsixyz(2,mojlkon2(j))) - \noindent posxyz(2,platsixyz(2,aktatomnr)))**2 swpp=SQRT( swpp + (posxyz(3,platsixyz(3,mojlkon2(j))) - \noindent posxyz(3,platsixyz(3,aktatomnr)))**2) if(swpp$>$lasvarden(1,3) .and. swpp$<$lasvarden(2,3)) then mojlkon(i)=mojlkon2(j) i=i+1 end if %! 4-kolsringar if (swpp$<$lasvarden(2,4) .and. swpp$>$lasvarden(1,4)) then centrarakn=centrarakn+1 potavst(centrarakn)=10 potentiellacentranr(1,centrarakn)=centrarakn potentiellacentranr(2,centrarakn)=centrarakn potentiellacentranr(3,centrarakn)=centrarakn potentiellacentraxyz(1,centrarakn)=(posxyz(1,platsixyz(1,mojlkon2(j))) + posxyz(1,platsixyz(1,aktatomnr)))/2 potentiellacentraxyz(2,centrarakn)=(posxyz(2,platsixyz(2,mojlkon2(j))) + posxyz(2,platsixyz(2,aktatomnr)))/2 potentiellacentraxyz(3,centrarakn)=(posxyz(3,platsixyz(3,mojlkon2(j))) + posxyz(3,platsixyz(3,aktatomnr)))/2 end if %! Enskild detektion av imid/imin-bindningar if(swpp$<$lasvarden(1,5)) imineimide = .true. %! Nedanstaende satter pseauodubbelbindn for aromaticitet for att fa vatefria kol ocksa utsides aromatringar if(swpp$<$lasvarden(2,12) .and. atomsort(aktatomnr)==6 .and. \noindent funkgrupp(aktatomnr)==0) funkgrupp(aktatomnr)=20 %! Nedanstaende 4 rader lagger in direktkonnektioner till atomen if(swpp$<$lasvarden(1,2)) then %! Svavelatomer listas. Om 2 syregrannar def SO2. Om en syregranne def SO if (atomsort(aktatomnr)==16) then %! Preparera dubbelbindn aven for S if (swpp$<$1.65) swpp=1.33 %! Nedanstaende rad kanske borde sta utanfor loopen, men jag placerar den har for tydlighets skull if(funkgrupp(aktatomnr)==0) funkgrupp(aktatomnr)=40 if (atomsort(mojlkon2(j))==8 .and. funkgrupp(aktatomnr)==40) \noindent funkgrupp(aktatomnr)=41 if (atomsort(mojlkon2(j))==8 .and. funkgrupp(aktatomnr)==41) \noindent funkgrupp(aktatomnr)=42 end if %! Denna nollsattning placeras i loopen i handelse av falska dubbelbindn dubbeltyp1=0 if((swpp$<$lasvarden(1,6) .and. atomsort(aktatomnr)==6 .and. \noindent atomsort(mojlkon2(j))==6) .or. swpp$<$lasvarden(1,5)) then %! if(swpp$<$lasvarden(1,6) .and. atomsort(aktatomnr)==6 .and. atomsort(mojlkon2(j))==6) then if(atomsort(aktatomnr)==6 .and. funkgrupp(aktatomnr)==0) \noindent funkgrupp(aktatomnr)=20 %! NedanstŒende dubblerar %! if(atomsort(mojlkon2(j))==6) funkgrupp(mojlkon2(j))=20 dubbeltyp1=1 if(.not. dba .and. atomsort(aktatomnr)==6 .and. atomsort(mojlkon2(j))==6) then dubbelbindnrakn=dubbelbindnrakn-1 end if %! dba avser att hindra att aromatbindn listas som dubbelbindn %! NedanstŒenda avser att hindra att ett centrum listas tvŒ ggr; 1 gŒng/ Šndatom if(atomsort(aktatomnr)==6 .and. atomsort(mojlkon2(j))==6) then if (dba) then dubbelbindnrakn=dubbelbindnrakn+1 dubbeltyp(dubbelbindnrakn)=1 dubbelbindningscentra(1,dubbelbindnrakn)=(posxyz(1,platsixyz(1,mojlkon2(j))) + posxyz(1,platsixyz(1,aktatomnr)))/2 dubbelbindningscentra(2,dubbelbindnrakn)=(posxyz(2,platsixyz(2,mojlkon2(j))) + posxyz(2,platsixyz(2,aktatomnr)))/2 dubbelbindningscentra(3,dubbelbindnrakn)=(posxyz(3,platsixyz(3,mojlkon2(j))) + posxyz(3,platsixyz(3,aktatomnr)))/2 %! Nedanstaende ar till for sorteringen. Alla dubbelbindningar anges tva ganger for att borttagandet av aromatiska dubbelbindningar %! skall fungera. For att ta bort alla dubbletter sorterar jag i slutet av programmet map dubbelbindningscentra(4,dubbelbindnrakn) dubbelbindningscentra(4,dubbelbindnrakn)=dubbelbindningscentra \noindent (1,dubbelbindnrakn)+dubbelbindningscentra(2,dubbelbindnrakn) dubbelbindningscentra(4,dubbelbindnrakn)=dubbelbindningscentra \noindent (4,dubbelbindnrakn)+dubbelbindningscentra(3,dubbelbindnrakn) dba=.false. end if end if if(swpp$<$lasvarden(1,7)) then if(atomsort(aktatomnr)==6) funkgrupp(aktatomnr)=21 %! NedanstŒende dubblerar %! if(atomsort(mojlkon2(j))==6) funkgrupp(mojlkon2(j))=21 dubbeltyp1=2 if(aktatomnr$<$mojlkon2(j)) dubbeltyp(dubbelbindnrakn)=2 end if end if direktr=direktr+1 direkt(direktr)=mojlkon2(j) %! if(atomsort(aktatomnr)==6 .and. swpp$<$1.3 .and. swpp$>$1.15 .and. atomsort(mojlkon2(j))==8) then if(atomsort(aktatomnr)==6 .and. swpp$<$lasvarden(1,8) .and. \noindent atomsort(mojlkon2(j))==8) then funkgrupp(mojlkon2(j))=1 funkgrupp(aktatomnr)=2 end if end if j=j+1 end do %! UtmŠrk kol utan vaten if(atomsort(aktatomnr)==6) then if(direktr==4) funkgrupp(aktatomnr)=30 if(funkgrupp(aktatomnr)==20 .and. direktr==3) funkgrupp(aktatomnr)=30 if(funkgrupp(aktatomnr)==21 .and. direktr==2) funkgrupp(aktatomnr)=30 end if %! Mark ut CH3-grupper eller deras kolgrannar if(direktr==1 .and. atomsort(aktatomnr)==6) then %! if(atomsort(direkt(1))==6 .and. (funkgrupp(direkt(1))==0 .or. \noindent funkgrupp(direkt(1))==51)) then %! funkgrupp(direkt(1))=51 %! funkgrupp(aktatomnr)=222 %! else funkgrupp(aktatomnr)=50 %! end if end if karbo=.false. %! NedanstŒende loop s\"oker efter icke-karbonyla syregrannar och kvŠvegrannar if(atomsort(aktatomnr)==6 .and. funkgrupp(aktatomnr)==2) then do temppos=1, direktr, 1 %! De tva nedanstaende raderna avser karboxylsyra dar ingen -OH,=O uppdelning finns if(funkgrupp(direkt(temppos))==1 .and. karbo) funkgrupp(aktatomnr)=6 if(funkgrupp(direkt(temppos))==1) karbo=.true. %! Det inledande villkoret kunde gŒ som en \"o vergripande if-sats, men detta Šr tydligare if(atomsort(direkt(temppos))==8 .and. funkgrupp(direkt(temppos))==0) funkgrupp(direkt(temppos))= -aktatomnr if(atomsort(direkt(temppos))==8 .and. funkgrupp(direkt(temppos))==3) then funkgrupp(direkt(temppos))=0 funkgrupp(aktatomnr)=5 end if if(atomsort(direkt(temppos))==8 .and. funkgrupp(direkt(temppos))==4) then funkgrupp(direkt(temppos))=0 funkgrupp(aktatomnr)=6 end if %! F\"o r kvŠvegrannar if(atomsort(direkt(temppos))==7 .and. funkgrupp(direkt(temppos))==0) funkgrupp(direkt(temppos))= -aktatomnr if(atomsort(direkt(temppos))==7 .and. funkgrupp(direkt(temppos))==7) then funkgrupp(direkt(temppos))=0 funkgrupp(aktatomnr)=11 end if if(atomsort(direkt(temppos))==7 .and. funkgrupp(direkt(temppos))==8) then funkgrupp(direkt(temppos))=0 funkgrupp(aktatomnr)=12 end if if(atomsort(direkt(temppos))==7 .and. funkgrupp(direkt(temppos))==9) then funkgrupp(direkt(temppos))=0 funkgrupp(aktatomnr)=13 end if %! NedanstŒende avser att imidsŠtta kvŠvegrannar som tidigare har iminsatts %! Endast 16 kan bli 17; 15 kan inte bli nŒgot if(atomsort(direkt(temppos))==7 .and. funkgrupp(direkt(temppos))==16) funkgrupp(direkt(temppos))=17 end do end if %! Nedan ar det 2.dra villkoret tillagt i juni if(atomsort(aktatomnr)==8) then if(funkgrupp(aktatomnr)$<$0 .and. direktr==2) funkgrupp(-funkgrupp(aktatomnr))=5 if(funkgrupp(aktatomnr)$<$0 .and. direktr==1) funkgrupp(-funkgrupp(aktatomnr))=6 if(funkgrupp(aktatomnr)==0 .and. direktr==2) funkgrupp(aktatomnr)=3 if(funkgrupp(aktatomnr)==0 .and. direktr==1 .and. atomsort(direkt(1))==6) funkgrupp(aktatomnr)=4 end if %! Nedan ar det 2.dra villkoret tillagt i juni if(atomsort(aktatomnr)==7) then if(funkgrupp(aktatomnr)$<$0 .and. direktr==1) funkgrupp(-funkgrupp(aktatomnr))=11 if(funkgrupp(aktatomnr)$<$0 .and. direktr==2) funkgrupp(-funkgrupp(aktatomnr))=12 if(funkgrupp(aktatomnr)$<$0 .and. direktr==3) funkgrupp(-funkgrupp(aktatomnr))=13 if(funkgrupp(aktatomnr)==0 .and. direktr==1) funkgrupp(aktatomnr)=7 if(funkgrupp(aktatomnr)==0 .and. direktr==2) funkgrupp(aktatomnr)=8 if(funkgrupp(aktatomnr)==0 .and. direktr==3) funkgrupp(aktatomnr)=9 if(funkgrupp(aktatomnr)==0 .and. direktr==4) funkgrupp(aktatomnr)=10 %! HŠr sŠttes imider, iminer map dubbelbindn if(funkgrupp(aktatomnr)$<$0 .and. funkgrupp(-funkgrupp(aktatomnr))==12 .and. imineimide) funkgrupp(-funkgrupp(aktatomnr))=17 %! Denna, nedanstaende rad har nog ingen reell motsvarighet if(funkgrupp(aktatomnr)==7 .and. imineimide) funkgrupp(aktatomnr)=15 if(funkgrupp(aktatomnr)==8 .and. imineimide) funkgrupp(aktatomnr)=16 %! if(funkgrupp(aktatomnr)$<$0 .and. funkgrupp(-funkgrupp(aktatomnr))==7 .and. imineimide) funkgrupp(-funkgrupp(aktatomnr))=15 %! if(funkgrupp(aktatomnr)$<$0 .and. funkgrupp(-funkgrupp(aktatomnr))==8 .and. imineimide) funkgrupp(-funkgrupp(aktatomnr))=16 end if %! print *, "Direktforbindelser ", direkt %! Kolla kombinationer av atomer med ett maxavstand sinsemellan $<$3.5 j=1 do while(mojlkon(j)$>$0) i=1 do while(mojlkon(j+i)$>$0) swpp=(posxyz(1,platsixyz(1,mojlkon(j))) - posxyz(1,platsixyz(1,mojlkon(j+i))))**2 swpp=swpp+ (posxyz(2,platsixyz(2,mojlkon(j))) - \noindent posxyz(2,platsixyz(2,mojlkon(j+i))))**2 swpp=SQRT( swpp + (posxyz(3,platsixyz(3,mojlkon(j))) - \noindent posxyz(3,platsixyz(3,mojlkon(j+i))))**2) if(swpp$<$lasvarden(1,9)) then %! swppi sattes m.a.p avst. swppi=7 %! Nedanstaende avst andrat fr 2.75 if(swpp$<$lasvarden(1,10)) swppi=6 if(swpp$<$lasvarden(1,11)) swppi=5 centrarakn=centrarakn+1 potavst(centrarakn)=swppi %! Aromatpoang- Om tillrackligt med aromatpoang via pot centra samlas for ett reellt centrum ar detta aromatiskt if((swpp$>$lasvarden(1,13) .and. swpp$<$lasvarden(2,13)) .or. (swpp$>$lasvarden(1,12) .and. swpp$<$lasvarden(2,12))) then %! Om distansen mellan atomerna ar lovande kollas distansten till atomerna igen x=(posxyz(1,platsixyz(1,mojlkon(j))) - posxyz(1,platsixyz(1,aktatomnr)))**2 y=(posxyz(2,platsixyz(2,mojlkon(j))) - posxyz(2,platsixyz(2,aktatomnr)))**2 z=(posxyz(3,platsixyz(3,mojlkon(j))) - posxyz(3,platsixyz(3,aktatomnr)))**2 z=sqrt(x+y+z) x=(posxyz(1,platsixyz(1,mojlkon(j+i))) - posxyz(1,platsixyz(1,aktatomnr)))**2 y=(posxyz(2,platsixyz(2,mojlkon(j+i))) - posxyz(2,platsixyz(2,aktatomnr)))**2 y=sqrt(x+y+(posxyz(3,platsixyz(3,mojlkon(j+i))) - \noindent posxyz(3,platsixyz(3,aktatomnr)))**2) if (y$<$lasvarden(2,13) .and. y$>$lasvarden(1,13) .and. z$<$lasvarden(2,13) .and. z$>$lasvarden(1,13)) arom(centrarakn)=.true. end if %! print *, "Detta Šr ett pot centra: ",centrarakn %! print *, "Detta Šr atomen: ",aktatomnr, " med avstŒndet:", swpp," mellan ytteratomerna:" %! print *, "Ytteratomerna Šr (",mojlkon(j+i)," och ",mojlkon(j), ")" %! print *, "AnstŒndskoden Šr: ", swppi swpp = posxyz(1,platsixyz(1,mojlkon(j)))+posxyz(1,platsixyz(1,mojlkon(j+i))) potentiellacentraxyz(1,centrarakn)=(swpp+posxyz(1,platsixyz(1,aktatomnr)))/3 potentiellacentranr(1,centrarakn)=centrarakn swpp = posxyz(2,platsixyz(2,mojlkon(j)))+posxyz(2,platsixyz(2,mojlkon(j+i))) potentiellacentraxyz(2,centrarakn)=(swpp+posxyz(2,platsixyz(2,aktatomnr)))/3 potentiellacentranr(2,centrarakn)=centrarakn swpp = posxyz(3,platsixyz(3,mojlkon(j)))+posxyz(3,platsixyz(3,mojlkon(j+i))) potentiellacentraxyz(3,centrarakn)=(swpp+posxyz(3,platsixyz(3,aktatomnr)))/3 potentiellacentranr(3,centrarakn)=centrarakn %! HŠr lŠgges centra till listan pŒ direktf\"o rbundna atomer, fast som negativa ang direktr=direktr+1 direkt(direktr)=-centrarakn %! print *, "Detta Šr koordinaterna: x: ", potentiellacentraxyz(1,centrarakn) %! print *, " y: ", potentiellacentraxyz(2,centrarakn) %! print *, " z: ", potentiellacentraxyz(3,centrarakn) %! Om emellertid en med atomen direkt granne ligger nara ogjores allt genom att centrarakn minskas med 1 %! F\"o r att inte avstandet mellan centrumet och det sjŠlvt skall beaktas krŠvs direktr-1 %! print *, "direktr var hŠr: ", direktr do temppos=1, direktr-1, 1 if(direkt(temppos)$>$0) then swpp=(potentiellacentraxyz(1,centrarakn)-posxyz(1,platsixyz(1,direkt(temppos))))**2 swpp=swpp+(potentiellacentraxyz(2,centrarakn)- \noindent posxyz(2,platsixyz(2,direkt(temppos))))**2 swpp=sqrt(swpp+(potentiellacentraxyz(3,centrarakn)- \noindent posxyz(3,platsixyz(3,direkt(temppos))))**2) %! print *, "Avst till atom= ", swpp if(swpp$<$lasvarden(1,14)) then %! print *, "Centrumet for basatomen: ",aktatomnr," och ytteratomerna", mojlkon(j+i), " samt ", mojlkon(j), " ar nollstallt" %! Nollstallning for att inte ev fa ett onodigt restcentrum potavst(centrarakn)=0 potentiellacentranr(1,centrarakn)=0 potentiellacentranr(2,centrarakn)=0 potentiellacentranr(3,centrarakn)=0 centrarakn=centrarakn-1 direktr=direktr-1 exit end if end if if(direkt(temppos)$<$0) then swpp=(potentiellacentraxyz(1,centrarakn)-potentiellacentraxyz(1,-direkt(temppos)))**2 swpp=swpp+(potentiellacentraxyz(2,centrarakn)- \noindent potentiellacentraxyz(2,-direkt(temppos)))**2 swpp=sqrt(swpp+(potentiellacentraxyz(3,centrarakn)- \noindent potentiellacentraxyz(3,-direkt(temppos)))**2) %! print *, "Avst till eget centrum= ", swpp if(swpp$<$lasvarden(1,15)) then centraplatsixyz(1,centrarakn)=-1 centraplatsixyz(2,centrarakn)=-1 centraplatsixyz(3,centrarakn)=-1 centraplatsixyz(1,-direkt(temppos))=-1 centraplatsixyz(2,-direkt(temppos))=-1 centraplatsixyz(3,-direkt(temppos))=-1 %! print *, "Centrumen: ",centrarakn, " samt ",-direkt(temppos) , " Šr satta -1" exit end if end if end do %! print *, "" end if i=i+1 end do j=j+1 end do end if end do %! SORTERING av koordinaterna for ringcentra enl beprovad metod do i=1, 3, 1 do j=1, centrarakn-1, 1 temppos=TRANSFER(MAXLOC(potentiellacentraxyz(i,j:centrarakn)),temppos)+j-1 swpp=potentiellacentraxyz(i,temppos) potentiellacentraxyz(i,temppos)=potentiellacentraxyz(i,j) potentiellacentraxyz(i,j)=swpp swppi=potentiellacentranr(i,temppos) potentiellacentranr(i,temppos)=potentiellacentranr(i,j) potentiellacentranr(i,j)=swppi end do end do %! SLUT SORTERING %! For att se var centranumren hamnat, korsreferens. Mojligen skulle en dimension i referensen kunna sparas, men till priset av ooverskadlighet do i=1, 3, 1 do j=1, centrarakn, 1 %! If-satsen mŒste ligga nedan f\"o r at -1- satta centra skall bestŒ if (centraplatsixyz(i,potentiellacentranr(i,potentiellacentranr(i,j)))==0) then centraplatsixyz(i,potentiellacentranr(i,potentiellacentranr(i,j)))=potentiellacentranr(i,j) end if end do end do %! Varje potentiellt centra kollas m.a.p nara grannar do aktatomnr=1, centrarakn, 1 %! if(centraplatsixyz(1,aktatomnr)==-1) print *, "nollstalld" if(centraplatsixyz(1,aktatomnr)$>$0) then swppi=0 mojlkon=0 do i=1, 3, 1 j=centraplatsixyz(i,aktatomnr) swpp=potentiellacentraxyz(i,j) do while(j$>$0 .and. ABS(potentiellacentraxyz(i,j)-swpp)$<$lasvarden(1,16)) if (centraplatsixyz(i,potentiellacentranr(i,j))$>$0 .and. \noindent potavst(potentiellacentranr(i,j))==potavst(aktatomnr)) then swppi=swppi+1 mojlkon(swppi)=potentiellacentranr(i,j) end if j=j-1 end do %! Rakn uppat j=centraplatsixyz(i,aktatomnr) do while(potentiellacentranr(i,j)$>$0 .and. ABS(potentiellacentraxyz(i,j)-swpp)$<$lasvarden(1,16)) if (centraplatsixyz(i,potentiellacentranr(i,j))$>$0 .and. \noindent potavst(potentiellacentranr(i,j))==potavst(aktatomnr)) then swppi=swppi+1 mojlkon(swppi)=potentiellacentranr(i,j) end if j=j+1 end do end do %! Sortering do j=1, swppi-1, 1 temppos=TRANSFER(MAXLOC(mojlkon(j:swppi)),temppos)+j-1 i=mojlkon(temppos) mojlkon(temppos)=mojlkon(j) mojlkon(j)=i end do %! ALLA NR SOM UPPTRADER $>$ 2 GGR LIGGER NARA I 3 DIMENSIONER OCH BEAKTAS DARFOR. DENNA PROGRAMSNUTT AR EN EXAKT UPPREPNING SA NAR SOM PA swppi$<$4 SOM STRYKES mojlkon2=0 temppos=0 swppi=1 j=0 do while(mojlkon(temppos+1+swppi)$>$0) temppos=temppos+swppi swppi=1 do while(mojlkon(temppos+swppi)==mojlkon(temppos)) swppi=swppi+1 end do %! NedanstŒenda avser 3 dimensioner och inkluderar centrat sjŠlvt (=6) if(swppi$>$2) then %! Andra centra, 1 {\AA} frŒn det aktuella centrumet, kan smita in pŒ kubdiagonalen. Det hŠnder%! DŠrf\"o r mŒste avst. rŠknas ut %! ... f\"o r sŠkerhets skull... x=potentiellacentraxyz(1,centraplatsixyz(1,aktatomnr)) x=(x-potentiellacentraxyz(1,centraplatsixyz(1,mojlkon(temppos))))**2 y=potentiellacentraxyz(2,centraplatsixyz(2,aktatomnr)) y=(y-potentiellacentraxyz(2,centraplatsixyz(2,mojlkon(temppos))))**2 z=potentiellacentraxyz(3,centraplatsixyz(3,aktatomnr)) z=(z-potentiellacentraxyz(3,centraplatsixyz(3,mojlkon(temppos))))**2 swpp=sqrt(x+y+z) %! print *, "Absolutavst. mellan centrum: ", mojlkon(temppos+swppi), " och centrum: ", mojlkon(temppos), " Šr: ", swpp, " {\AA}" if(swpp$<$lasvarden(1,17)) then j=j+1 mojlkon2(j)=mojlkon(temppos) end if end if end do %! OM ANTALET HINTADE CENTRA INOM OMRADET $>$3 SA SATT ETT CENTRA SOM GENOMSNITTSKOORDINATERNA %! print *, "" %! print *, "Centrumet Šr nr: ", aktatomnr %! print *, "Dessa andra centra rŠknas som nŠraliggande:" %! print *, mojlkon2 %! print *, "j=", j %! print *, "" x=0 y=0 z=0 swppi=0 %! Nedanstaende raknar aromatiska poang direktr=0 lasvarden(1,19)=lasvarden(1,19)+0.001 lasvarden(1,18)=lasvarden(1,18)+0.001 if (j$>$lasvarden(1,19) .or. (j$>$3 .and. potavst(mojlkon2(j))==10) .or. (j$>$lasvarden(1,18) .and. potavst(mojlkon2(j))==5)) then do i=1, j, 1 if(j$>$3 .and. arom(mojlkon2(i))) direktr=direktr+1 %! Formodligen skulle det racka med ett av avstanden ist.f genomsnittet swppi=swppi+potavst(mojlkon2(i)) %! x=(x*(i-1)+potentiellacentraxyz(1,centraplatsixyz(1,mojlkon2(i)))) /i %! y=(y*(i-1)+potentiellacentraxyz(2,centraplatsixyz(2,mojlkon2(i)))) /i %! z=(z*(i-1)+potentiellacentraxyz(3,centraplatsixyz(3,mojlkon2(i)))) /i x=x+potentiellacentraxyz(1,centraplatsixyz(1,mojlkon2(i))) y=y+potentiellacentraxyz(2,centraplatsixyz(2,mojlkon2(i))) z=z+potentiellacentraxyz(3,centraplatsixyz(3,mojlkon2(i))) centraplatsixyz(1,mojlkon2(i))=-1 centraplatsixyz(2,mojlkon2(i))=-1 centraplatsixyz(3,mojlkon2(i))=-1 end do x=x/j y=y/j z=z/j swppi=INT(swppi/j) if((swppi==6 .and. direktr$>$5) .or. (swppi==5 .and. direktr$>$4)) swppi=swppi-4 %! print *, "For ", mojlkon2(1), " ar avstkoden: ", swppi %! ETT RIKTIGT CENTRA SATTES SEDAN DE POTENTIALLA CENTRUMEN 0-STALLTS %! swppi=potavst(mojlkon2(1)) %! %! print *, swppi riktigacentraxyz(1,centrarakn2)=x riktigacentraxyz(2,centrarakn2)=y riktigacentraxyz(3,centrarakn2)=z centratyp(centrarakn2)=swppi centrarakn2=centrarakn2+1 end if %! Nedanstaende loop avser ifsatsen alldeles efter nedanstaende loop end if %! Nedanstaende loop avser upprakningen av aktatomnr end do do i=1, centrarakn2-1, 1 %! print *, "" %! print *, " Centrumnummer: ",i %! print *, " x: ",riktigacentraxyz(1,i) %! print *, " y: ",riktigacentraxyz(2,i) %! print *, " z: ",riktigacentraxyz(3,i) %! print *, " Centrumtyp: ",centratyp(i) %! print *, "" end do do i=1, dubbelbindnrakn, 1 %! print *, "" %! print *, " Dubbelbindningsnr: ",i %! print *, " x: ",dubbelbindningscentra(1,i) %! print *, " y: ",dubbelbindningscentra(2,i) %! print *, " z: ",dubbelbindningscentra(3,i) %! print *, " Bindntyp: ", dubbeltyp(i) %! print *, "" end do do i=1, antalatomer, 1 %! print *, "Atomnr: ", i, " funkgrupp: ", funkgrupp(i) end do if(mswppi==1) open (unit=10,action='write',file="bensatropin.out") if(mswppi==2) open (unit=10,action='write',file="budesonid.out") if(mswppi==3) open (unit=10,action='write',file="bupivakain.out") if(mswppi==4) open (unit=10,action='write',file="2-chloro-4-hydroxy-6-amino-1,3,5-triazine.out") if(mswppi==5) open (unit=10,action='write',file="2-hydroxyglutarate.out") if(mswppi==6) open (unit=10,action='write',file="2-chloroethanol.out") if(mswppi==7) open (unit=10,action='write',file="2-hydroxy-4,6-diamino-1,3,5-triazine.out") if(mswppi==8) open (unit=10,action='write',file="kokain.out") if(mswppi==9) open (unit=10,action='write',file="4-Methylheptan-3-ol.out") if(mswppi==10) open (unit=10,action='write',file="lofepramin.out") if(mswppi==11) open (unit=10,action='write',file="Amphetamine.out") if(mswppi==12) open (unit=10,action='write',file="ar0016.out") if(mswppi==13) open (unit=10,action='write',file="meklozin.out") if(mswppi==14) open (unit=10,action='write',file="metadon.out") if(mswppi==15) open (unit=10,action='write',file="morfin.out") if(mswppi==16) open (unit=10,action='write',file="noskapin.out") if(mswppi==17) open (unit=10,action='write',file="oxotremorin.out") if(mswppi==18) open (unit=10,action='write',file="atrazine.out") if(mswppi==19) open (unit=10,action='write',file="Benalcohol.out") if(mswppi==20) open (unit=10,action='write',file="prokain.out") if(mswppi==21) open (unit=10,action='write',file="simanneal.out") if(mswppi==22) open (unit=10,action='write',file="terfenadin.out") if(mswppi==23) open (unit=10,action='write',file="tiazotienol.out") if(mswppi==24) open (unit=10,action='write',file="trimipramin.out") if(mswppi==25) open (unit=10,action='write',file="meropenem.out") if(mswppi==26) open (unit=10,action='write',file="Benzaldehyde.out") if(mswppi==27) open (unit=10,action='write',file="2,4-dihydroxy-6-amino-1,3,5-triazine.out") if(mswppi==28) open (unit=10,action='write',file="2-chloro-4,6-diamino-1,3,5-triazine.out") if(mswppi==29) open (unit=10,action='write',file="spirodioxaundecane.out") if(mswppi==30) open (unit=10,action='write',file="santene.out") if(mswppi==31) open (unit=10,action='write',file="S-6-Methyl.out") if(mswppi==32) open (unit=10,action='write',file="R-Sulcatol.out") if(mswppi==33) open (unit=10,action='write',file="Phenol.out") if(mswppi==34) open (unit=10,action='write',file="R-Seudenol.out") if(mswppi==35) open (unit=10,action='write',file="Piperonal.out") if(mswppi==36) open (unit=10,action='write',file="Pentachlorophenol.out") if(mswppi==37) open (unit=10,action='write',file="Nicotine.out") if(mswppi==38) open (unit=10,action='write',file="Nicotine2.out") if(mswppi==39) open (unit=10,action='write',file="nicotine.out") if(mswppi==40) open (unit=10,action='write',file="myo-inositol.out") if(mswppi==41) open (unit=10,action='write',file="Mescaline.out") if(mswppi==42) open (unit=10,action='write',file="m-Cresol.out") if(mswppi==43) open (unit=10,action='write',file="linoleate.out") if(mswppi==44) open (unit=10,action='write',file="isopropylammelide.out") if(mswppi==45) open (unit=10,action='write',file="Ibuprofen.out") if(mswppi==46) open (unit=10,action='write',file="Frontalin.out") if(mswppi==47) open (unit=10,action='write',file="exo-Brevicomin.out") if(mswppi==48) open (unit=10,action='write',file="Epinaphrine.out") if(mswppi==49) open (unit=10,action='write',file="Dopamine.out") if(mswppi==50) open (unit=10,action='write',file="D-3-hydroxyproline.out") if(mswppi==51) open (unit=10,action='write',file="D-tartarate.out") if(mswppi==52) open (unit=10,action='write',file="Coniine.out") if(mswppi==53) open (unit=10,action='write',file="coniine.out") if(mswppi==54) open (unit=10,action='write',file="Disulfiram.out") if(mswppi==55) open (unit=10,action='write',file="beta-D-Gal.out") if(mswppi==56) open (unit=10,action='write',file="Benzoic-acid.out") temppos=0 do i=1, antalatomer, 1 if(funkgrupp(i)/=0 .and. funkgrupp(i)/=20 .and. funkgrupp(i)/=21 .and. funkgrupp(i)$>$1) temppos=temppos+1 end do %! Sortering av dubbelbindn map genomsnittet av dimensionsangivelserna do i=1, dubbelbindnrakn-1, 1 direktr=TRANSFER(MAXLOC(dubbelbindningscentra(4,i:dubbelbindnrakn)),direktr)+i-1 swpp=dubbelbindningscentra(4,direktr) dubbelbindningscentra(4,direktr)=dubbelbindningscentra(4,i) dubbelbindningscentra(4,i)=swpp swpp=dubbelbindningscentra(3,direktr) dubbelbindningscentra(3,direktr)=dubbelbindningscentra(3,i) dubbelbindningscentra(3,i)=swpp swpp=dubbelbindningscentra(2,direktr) dubbelbindningscentra(2,direktr)=dubbelbindningscentra(2,i) dubbelbindningscentra(2,i)=swpp swpp=dubbelbindningscentra(1,direktr) dubbelbindningscentra(1,direktr)=dubbelbindningscentra(1,i) dubbelbindningscentra(1,i)=swpp end do %! Varannan dubbelbindning skall nu bort do i=2, dubbelbindnrakn, 2 dubbelbindningscentra(1,i/2)=dubbelbindningscentra(1,i) dubbelbindningscentra(2,i/2)=dubbelbindningscentra(2,i) dubbelbindningscentra(3,i/2)=dubbelbindningscentra(3,i) end do dubbelbindnrakn=dubbelbindnrakn/2 write (unit=10, fmt=*) " ",centrarakn2-1+dubbelbindnrakn+temppos %! The point of mass swpp=0.0 x=0.0 y=0.0 z=0.0 do i=1, antalatomer, 1 x=x+atomsort(i)*posxyz(1,i) y=y+atomsort(i)*posxyz(2,i) z=z+atomsort(i)*posxyz(3,i) swpp=swpp+atomsort(i) end do x=x/swpp y=y/swpp z=z/swpp write (unit=10, fmt=*) " ",x," ",y," ",z do il=1, centrarakn2-1, 1 swppi=centratyp(il)+60 if(swppi==70) swppi=64 write (unit=10, fmt=*) " ",swppi," ",riktigacentraxyz(1,il)," ",riktigacentraxyz(2,il)," ",riktigacentraxyz(3,il) %! read (10,*) (atomsort(il), posxyz(1,il), posxyz(2,il), posxyz(3,il)) end do do il=1, dubbelbindnrakn, 1 swppi=dubbeltyp(il)+19 write (unit=10, fmt=*) " ",swppi," ",dubbelbindningscentra(1,il)," ",dubbelbindningscentra(2,il)," ",dubbelbindningscentra(3,il) %! read (10,*) (atomsort(il), posxyz(1,il), posxyz(2,il), posxyz(3,il)) end do do i=1, antalatomer, 1 if(funkgrupp(i)/=0 .and. funkgrupp(i)/=20 .and. funkgrupp(i)/=21 .and. funkgrupp(i)$>$1) then write (unit=10, fmt=*) funkgrupp(i)," ",posxyz(1,platsixyz(1,i))," ", \noindent posxyz(2,platsixyz(2,i))," ",posxyz(3,platsixyz(3,i)) end if end do close (unit=10,status='keep') end program omv \vfill\eject %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% {\bigabf \centerline{9.8 Program program5mass.f90}} program del3 implicit none % ############## AVS STATISTIK ###################### integer, dimension(9) :: a integer::m1, n1, g, q, i, st, sl real::s logical::ong % ################################################### integer::swppi, il, i, filst, m, n, storloop1, storloop2, ettor logical, dimension(2,50000)::finfil real::average,summm, tanimoto, csum open (unit=11,action='write',file="kombut") do storloop1=1, 56, 1 do storloop2=1, 56, 1 ettor=0 % ###STAT### ong=.true. m1=0 q=0 % ########## do n=1, 2, 1 if(n==1) swppi=storloop1 if(n==2) swppi=storloop2 if(swppi==1) open (unit=10,action='read',file="bensatropin.fin") if(swppi==2) open (unit=10,action='read',file="budesonid.fin") if(swppi==3) open (unit=10,action='read',file="bupivakain.fin") if(swppi==4) open (unit=10,action='read',file="2-chloro-4-hydroxy-6-amino-1,3,5-triazine.fin") if(swppi==5) open (unit=10,action='read',file="2-hydroxyglutarate.fin") if(swppi==6) open (unit=10,action='read',file="2-chloroethanol.fin") if(swppi==7) open (unit=10,action='read',file="2-hydroxy-4,6-diamino-1,3,5-triazine.fin") if(swppi==8) open (unit=10,action='read',file="kokain.fin") if(swppi==9) open (unit=10,action='read',file="4-Methylheptan-3-ol.fin") if(swppi==10) open (unit=10,action='read',file="lofepramin.fin") if(swppi==11) open (unit=10,action='read',file="Amphetamine.fin") if(swppi==12) open (unit=10,action='read',file="ar0016.fin") if(swppi==13) open (unit=10,action='read',file="meklozin.fin") if(swppi==14) open (unit=10,action='read',file="metadon.fin") if(swppi==15) open (unit=10,action='read',file="morfin.fin") if(swppi==16) open (unit=10,action='read',file="noskapin.fin") if(swppi==17) open (unit=10,action='read',file="oxotremorin.fin") if(swppi==18) open (unit=10,action='read',file="atrazine.fin") if(swppi==19) open (unit=10,action='read',file="Benalcohol.fin") if(swppi==20) open (unit=10,action='read',file="prokain.fin") if(swppi==21) open (unit=10,action='read',file="simanneal.fin") if(swppi==22) open (unit=10,action='read',file="terfenadin.fin") if(swppi==23) open (unit=10,action='read',file="tiazotienol.fin") if(swppi==24) open (unit=10,action='read',file="trimipramin.fin") if(swppi==25) open (unit=10,action='read',file="meropenem.fin") if(swppi==26) open (unit=10,action='read',file="Benzaldehyde.fin") if(swppi==27) open (unit=10,action='read',file="2,4-dihydroxy-6-amino-1,3,5-triazine.fin") if(swppi==28) open (unit=10,action='read',file="2-chloro-4,6-diamino-1,3,5-triazine.fin") if(swppi==29) open (unit=10,action='read',file="spirodioxaundecane.fin") if(swppi==30) open (unit=10,action='read',file="santene.fin") if(swppi==31) open (unit=10,action='read',file="S-6-Methyl.fin") if(swppi==32) open (unit=10,action='read',file="R-Sulcatol.fin") if(swppi==33) open (unit=10,action='read',file="Phenol.fin") if(swppi==34) open (unit=10,action='read',file="R-Seudenol.fin") if(swppi==35) open (unit=10,action='read',file="Piperonal.fin") if(swppi==36) open (unit=10,action='read',file="Pentachlorophenol.fin") if(swppi==37) open (unit=10,action='read',file="Nicotine.fin") if(swppi==38) open (unit=10,action='read',file="Nicotine2.fin") if(swppi==39) open (unit=10,action='read',file="nicotine.fin") if(swppi==40) open (unit=10,action='read',file="myo-inositol.fin") if(swppi==41) open (unit=10,action='read',file="Mescaline.fin") if(swppi==42) open (unit=10,action='read',file="m-Cresol.fin") if(swppi==43) open (unit=10,action='read',file="linoleate.fin") if(swppi==44) open (unit=10,action='read',file="isopropylammelide.fin") if(swppi==45) open (unit=10,action='read',file="Ibuprofen.fin") if(swppi==46) open (unit=10,action='read',file="Frontalin.fin") if(swppi==47) open (unit=10,action='read',file="exo-Brevicomin.fin") if(swppi==48) open (unit=10,action='read',file="Epinaphrine.fin") if(swppi==49) open (unit=10,action='read',file="Dopamine.fin") if(swppi==50) open (unit=10,action='read',file="D-3-hydroxyproline.fin") if(swppi==51) open (unit=10,action='read',file="D-tartarate.fin") if(swppi==52) open (unit=10,action='read',file="Coniine.fin") if(swppi==53) open (unit=10,action='read',file="coniine.fin") if(swppi==54) open (unit=10,action='read',file="Disulfiram.fin") if(swppi==55) open (unit=10,action='read',file="beta-D-Gal.fin") if(swppi==56) open (unit=10,action='read',file="Benzoic-acid.fin") read (10,*) (filst) %%! ###STAT### %%! n1 sattes visserligen 2 ggr, men.... n1=filst %%! ######### do m=1,filst, 1 read (10,*) (il) if (il==1) then finfil(n,m)=.true. %%! ###STAT#### if(n==1) m1=m1+1 if(n==2) q=q+1 %%! ########### ettor=ettor+1 else finfil(n,m)=.false. end if end do close (unit=10,status='keep') end do swppi=0 csum=0.0 %%! ###STAT### g=0 %%! ########## do m=1,filst, 1 if(finfil(1,m) .and. finfil(2,m)) then swppi=swppi+1 csum=csum+1.0 %%! ###STAT### g=g+1 %%! ########## end if %%! if(.not. finfil(1,m) .and. .not. finfil(2,m)) swppi=swppi+1 end do %%! ###STAT### print *, "n1=", n1, " m1,=", m1, " q=", q, " g=",g a(1)=m1 a(2)=n1-m1 a(3)=q a(4)=n1-q a(5)=g a(6)=m1-g a(7)=q-g a(8)=(n1-m1)-(q-g) a(9)=n1 s=1.000 do i=1, 9, 1 if(a(i)==0) a(i)=1 if(a(i)$<$0) then print *, "An error has occured. a(",i,") =", a(i) end if end do do while(ong) ong=.false. %%! s=s*a(1)*a(2)*a(3)*a(4) %%! s=s/(a(5)*a(6)*a(7)*a(8)*a(9)) st=1 sl=9 %%! print *, " ",s if(s$>$1000000) then st=5 ong=.true. s=s/2 end if if(s$<$0.000000001) then sl=4 ong=.true. s=s*2 end if do i=st, sl, 1 if (i$<$=4) then s=s*a(i) else s=s/a(i) end if if(a(i)$>$1) then a(i)=a(i)-1 ong=.true. end if end do end do %%! ########## tanimoto=csum/(ettor-csum) print *, "Sim b: ",storloop1,"p and ",storloop2,"p N of hits: ",swppi, "Tan Coeff.: ", tanimoto, " P:", s if(swppi$>$0) write (unit=11, fmt=*) "Sim b: ",storloop1,"p and ",storloop2,"p N of hits: ",swppi, "Tan Coeff.: ", tanimoto, " P:", s if(storloop1/=storloop2) then summm=summm+swppi average=average+1 end if end do end do average=summm/average close (unit=11,status='keep') print *, "The average N of hits is: ", average write (unit=11, fmt=*) "The average N of hits is: ", average end program del3 \vfill\eject %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% {\bigabf \centerline{9.9 Program bearbprogram4.f90}} program del2 implicit none integer::swppi, il, i, filst, m, n, antintervall, antintervallv, antgrupper, fep, fep1 integer::antfeatures,lomax, lohall, f1, f2, mswppi, f1r, f2r, j, v, sr, uiu real:: avst, avst2, vink, x1, y1, z1, x2, y2, z2, xtp, ytp, ztp, a, b, c integer, dimension(500) :: funkgrupp integer, dimension(5,100)::fttpp integer, dimension(2,5000)::kombi real, dimension(2,20)::intervall real, dimension(2,20)::intervallv real, dimension(3,500) :: xyz real, dimension(4,5000)::kombr logical, dimension(100000):: finfil finfil=.false. intervall=0 intervallv=0 fttpp=0 print *, "" print *, "Du kan vŠlja mellan nedanstŒende filer:" print *, "" print *,"bensatropin- 1" print *,"budesonid- 2" print *,"bupivakain- 3" print *,"2-chloro-4-hydroxy-6-amino-1,3,5-triazine- 4" print *,"2-hydroxyglutarate- 5" print *,"2-chloroethanol- 6" print *,"2-hydroxy-4,6-diamino-1,3,5-triazine- 7" print *,"kokain- 8" print *,"4-Methylheptan-3-ol- 9" print *,"lofepramin- 10" print *,"Amphetamine- 11" print *,"ar0016- 12" print *,"meklozin- 13" print *,"metadon- 14" print *,"morfin- 15" print *,"noskapin- 16" print *,"oxotremorin- 17" print *,"atrazine- 18" print *,"Benalcohol- 19" print *,"prokain- 20" print *,"simanneal- 21" print *,"terfenadin- 22" print *,"tiazotienol- 23" print *,"trimipramin- 24" print *,"meropenem- 25" print *,"Benzaldehyde- 26" print *,"2,4-dihydroxy-6-amino-1,3,5-triazine- 27" print *,"2-chloro-4,6-diamino-1,3,5-triazine- 28" print *,"spirodioxaundecane- 29" print *,"santene- 30" print *,"S-6-Methyl- 31" print *,"R-Sulcatol- 32" print *,"Phenol- 33" print *,"R-Seudenol- 34" print *,"Piperonal- 35" print *,"Pentachlorophenol- 36" print *,"Nicotine- 37" print *,"Nicotine2- 38" print *,"nicotine- 39" print *,"myo-inositol- 40" print *,"Mescaline- 41" print *,"m-Cresol- 42" print *,"linoleate- 43" print *,"isopropylammelide- 44" print *,"Ibuprofen- 45" print *,"Frontalin- 46" print *,"exo-Brevicomin- 47" print *,"Epinaphrine- 48" print *,"Dopamine- 49" print *,"D-3-hydroxyproline- 50" print *,"D-tartarate- 51" print *,"Coniine- 52" print *,"coniine- 53" print *,"Disulfiram- 54" print *,"beta-D-Gal- 55" print *,"Benzoic-acid- 56" print *, "" print *, "Vilken fil vill du lŠsa in? Angiv numret" read *, swppi mswppi=swppi if(swppi==1) open (unit=10,action='read',file="bensatropin.out") if(swppi==2) open (unit=10,action='read',file="budesonid.out") if(swppi==3) open (unit=10,action='read',file="bupivakain.out") if(swppi==4) open (unit=10,action='read',file="2-chloro-4-hydroxy-6-amino-1,3,5-triazine.out") if(swppi==5) open (unit=10,action='read',file="2-hydroxyglutarate.out") if(swppi==6) open (unit=10,action='read',file="2-chloroethanol.out") if(swppi==7) open (unit=10,action='read',file="2-hydroxy-4,6-diamino-1,3,5-triazine.out") if(swppi==8) open (unit=10,action='read',file="kokain.out") if(swppi==9) open (unit=10,action='read',file="4-Methylheptan-3-ol.out") if(swppi==10) open (unit=10,action='read',file="lofepramin.out") if(swppi==11) open (unit=10,action='read',file="Amphetamine.out") if(swppi==12) open (unit=10,action='read',file="ar0016.out") if(swppi==13) open (unit=10,action='read',file="meklozin.out") if(swppi==14) open (unit=10,action='read',file="metadon.out") if(swppi==15) open (unit=10,action='read',file="morfin.out") if(swppi==16) open (unit=10,action='read',file="noskapin.out") if(swppi==17) open (unit=10,action='read',file="oxotremorin.out") if(swppi==18) open (unit=10,action='read',file="atrazine.out") if(swppi==19) open (unit=10,action='read',file="Benalcohol.out") if(swppi==20) open (unit=10,action='read',file="prokain.out") if(swppi==21) open (unit=10,action='read',file="simanneal.out") if(swppi==22) open (unit=10,action='read',file="terfenadin.out") if(swppi==23) open (unit=10,action='read',file="tiazotienol.out") if(swppi==24) open (unit=10,action='read',file="trimipramin.out") if(swppi==25) open (unit=10,action='read',file="meropenem.out") if(swppi==26) open (unit=10,action='read',file="Benzaldehyde.out") if(swppi==27) open (unit=10,action='read',file="2,4-dihydroxy-6-amino-1,3,5-triazine.out") if(swppi==28) open (unit=10,action='read',file="2-chloro-4,6-diamino-1,3,5-triazine.out") if(swppi==29) open (unit=10,action='read',file="spirodioxaundecane.out") if(swppi==30) open (unit=10,action='read',file="santene.out") if(swppi==31) open (unit=10,action='read',file="S-6-Methyl.out") if(swppi==32) open (unit=10,action='read',file="R-Sulcatol.out") if(swppi==33) open (unit=10,action='read',file="Phenol.out") if(swppi==34) open (unit=10,action='read',file="R-Seudenol.out") if(swppi==35) open (unit=10,action='read',file="Piperonal.out") if(swppi==36) open (unit=10,action='read',file="Pentachlorophenol.out") if(swppi==37) open (unit=10,action='read',file="Nicotine.out") if(swppi==38) open (unit=10,action='read',file="Nicotine2.out") if(swppi==39) open (unit=10,action='read',file="nicotine.out") if(swppi==40) open (unit=10,action='read',file="myo-inositol.out") if(swppi==41) open (unit=10,action='read',file="Mescaline.out") if(swppi==42) open (unit=10,action='read',file="m-Cresol.out") if(swppi==43) open (unit=10,action='read',file="linoleate.out") if(swppi==44) open (unit=10,action='read',file="isopropylammelide.out") if(swppi==45) open (unit=10,action='read',file="Ibuprofen.out") if(swppi==46) open (unit=10,action='read',file="Frontalin.out") if(swppi==47) open (unit=10,action='read',file="exo-Brevicomin.out") if(swppi==48) open (unit=10,action='read',file="Epinaphrine.out") if(swppi==49) open (unit=10,action='read',file="Dopamine.out") if(swppi==50) open (unit=10,action='read',file="D-3-hydroxyproline.out") if(swppi==51) open (unit=10,action='read',file="D-tartarate.out") if(swppi==52) open (unit=10,action='read',file="Coniine.out") if(swppi==53) open (unit=10,action='read',file="coniine.out") if(swppi==54) open (unit=10,action='read',file="Disulfiram.out") if(swppi==55) open (unit=10,action='read',file="beta-D-Gal.out") if(swppi==56) open (unit=10,action='read',file="Benzoic-acid.out") il=0 read (10,*) filst read (10,*) xtp, ytp, ztp do while(il$<$filst) il=il+1 read (10,*) (funkgrupp(il), xyz(1,il), xyz(2,il), xyz(3,il)) end do close (unit=10,status='keep') open (unit=10,action='read',file="intervalspec") read (10,*) fep read (10,*) antintervallv do n=1, antintervallv, 1 read (10,*) (intervallv(1,n),intervallv(2,n)) end do read (10,*) antintervall do n=1, antintervall, 1 read (10,*) (intervall(1,n),intervall(2,n)) end do read (10,*) antgrupper read (10,*) antfeatures do n=1, antfeatures, 1 read (10,*) (m,i) il=1 do while(fttpp(il,m)/=0) il=il+1 end do fttpp(il,m)=i end do close (unit=10,status='keep') %%! printcheck %%! print *,"" %%! do n=1, antintervall, 1 %%! print *, intervall(1,n)," ",intervall(2,n) %%! end do %%! print *,"" %%! do n=1, 100, 1 %%! print *, n," ",fttpp(1,n) %%! end do lomax=(antgrupper**2+antgrupper)/2 lohall=0 sr=0 do n=1, filst-1, 1 do m=n+1, filst, 1 avst=sqrt((xtp-xyz(1,n))**2+(ytp-xyz(2,n))**2+(ztp-xyz(3,n))**2) x2=xyz(1,m) y2=xyz(2,m) z2=xyz(3,m) if(sqrt((xyz(1,m)-xtp)**2+(xyz(2,m)-ytp)**2+(xyz(3,m)-ztp)**2)$>$avst) then x2=xyz(1,n) y2=xyz(2,n) z2=xyz(3,n) end if x1=(xyz(1,m)+xyz(1,n))/2 y1=(xyz(2,m)+xyz(2,n))/2 z1=(xyz(3,m)+xyz(3,n))/2 %%! Nedanstaende avser avstandet mellan de tva funkgrupperna avst=sqrt((xyz(1,m)-xyz(1,n))**2+(xyz(2,m)-xyz(2,n))**2+(xyz(3,m)-xyz(3,n))**2) a=avst/2 b=sqrt((x1-xtp)**2+(y1-ytp)**2+(z1-ztp)**2) c=sqrt((x2-xtp)**2+(y2-ytp)**2+(z2-ztp)**2) vink=sqrt(2*b*b*c*c+2*c*c*a*a+2*a*a*b*b-a*a*a*a-b*b*b*b-c*c*c*c)/2 vink=ASIN(vink/a/b)*57.2958 f1r=1 do while(fttpp(f1r,funkgrupp(n))/=0) f2r=1 do while(fttpp(f2r,funkgrupp(m))/=0) sr=sr+1 f1=fttpp(f1r,funkgrupp(n)) f2=fttpp(f2r,funkgrupp(m)) if(f2$<$f1) then swppi=f2 f2=f1 f1=swppi end if kombi(1,sr)=f1 kombi(2,sr)=f2 kombr(1,sr)=vink kombr(2,sr)=avst kombr(3,sr)=b kombr(4,sr)=vink*avst*b f2r=f2r+1 end do f1r=f1r+1 end do end do end do %%! SORTERING do j=1, sr-1, 1 swppi=TRANSFER(MAXLOC(kombr(4,j:sr)),swppi)+j-1 a=kombi(1,swppi) kombi(1,swppi)=kombi(1,j) kombi(1,j)=a a=kombi(2,swppi) kombi(2,swppi)=kombi(2,j) kombi(2,j)=a a=kombr(1,swppi) kombr(1,swppi)=kombr(1,j) kombr(1,j)=a a=kombr(2,swppi) kombr(2,swppi)=kombr(2,j) kombr(2,j)=a a=kombr(3,swppi) kombr(3,swppi)=kombr(3,j) kombr(3,j)=a a=kombr(4,swppi) kombr(4,swppi)=kombr(4,j) kombr(4,j)=a end do %%! SLUT SORTERING %%! Det hade rackt med antingen fep el. fep1, men jag andrar inte nu uiu=sr if(sr$<$fep) fep=sr fep1=0 %%! Nedanstaende ar den stora loopen for sattning do sr=1, uiu, 1 do v=0, antintervallv-1, 1 if(intervallv(1,v+1)$<$kombr(1,sr) .and. kombr(1,sr)$<$intervallv(2,v+1)) then print *, "Innafor loop 1 v=", v do j=0, antintervall-1, 1 if(intervall(1,j+1)$<$kombr(2,sr) .and. kombr(2,sr)$<$intervall(2,j+1)) then print *, "Innafor loop 2 j=", j %%! This may seem unnecessarily rigorous, but it fit with the free range def do i=1, antintervall, 1 if(intervall(1,i)$<$kombr(3,sr) .and.kombr(3,sr)$<$intervall(2,i)) then lohall=antgrupper-kombi(1,sr)+1 lohall=(lohall**2+lohall)/2 lohall=v*antintervall*antintervall*lomax+j*antintervall* \noindent lomax+i*lomax-lohall+kombi(2,sr)-kombi(1,sr)+1 if(.not. finfil(lohall)) fep1=fep1+1 if(fep1$>$fep) goto 222 %%! print *, "avst=",kombr(2,sr), " avst2=",kombr(3,sr), " pos=",lohall, " kombr=",kombr(4,sr) finfil(lohall)=.true. end if end do end if end do end if end do %%! Nedanstaende ar slutet pa den stora loopen for sattning end do 222 lomax=lomax*antintervall*antintervall*antintervallv %%! do n=1, lomax, 1 %%! if(finfil(n)) then %%! print *,1, " ",n %%! else %%! print *,0, " ",n %%! end if %%! end do print *, mswppi if(mswppi==1) open (unit=10,action='write',file="bensatropin.fin") if(mswppi==2) open (unit=10,action='write',file="budesonid.fin") if(mswppi==3) open (unit=10,action='write',file="bupivakain.fin") if(mswppi==4) open (unit=10,action='write',file="2-chloro-4-hydroxy-6-amino-1,3,5-triazine.fin") if(mswppi==5) open (unit=10,action='write',file="2-hydroxyglutarate.fin") if(mswppi==6) open (unit=10,action='write',file="2-chloroethanol.fin") if(mswppi==7) open (unit=10,action='write',file="2-hydroxy-4,6-diamino-1,3,5-triazine.fin") if(mswppi==8) open (unit=10,action='write',file="kokain.fin") if(mswppi==9) open (unit=10,action='write',file="4-Methylheptan-3-ol.fin") if(mswppi==10) open (unit=10,action='write',file="lofepramin.fin") if(mswppi==11) open (unit=10,action='write',file="Amphetamine.fin") if(mswppi==12) open (unit=10,action='write',file="ar0016.fin") if(mswppi==13) open (unit=10,action='write',file="meklozin.fin") if(mswppi==14) open (unit=10,action='write',file="metadon.fin") if(mswppi==15) open (unit=10,action='write',file="morfin.fin") if(mswppi==16) open (unit=10,action='write',file="noskapin.fin") if(mswppi==17) open (unit=10,action='write',file="oxotremorin.fin") if(mswppi==18) open (unit=10,action='write',file="atrazine.fin") if(mswppi==19) open (unit=10,action='write',file="Benalcohol.fin") if(mswppi==20) open (unit=10,action='write',file="prokain.fin") if(mswppi==21) open (unit=10,action='write',file="simanneal.fin") if(mswppi==22) open (unit=10,action='write',file="terfenadin.fin") if(mswppi==23) open (unit=10,action='write',file="tiazotienol.fin") if(mswppi==24) open (unit=10,action='write',file="trimipramin.fin") if(mswppi==25) open (unit=10,action='write',file="meropenem.fin") if(mswppi==26) open (unit=10,action='write',file="Benzaldehyde.fin") if(mswppi==27) open (unit=10,action='write',file="2,4-dihydroxy-6-amino-1,3,5-triazine.fin") if(mswppi==28) open (unit=10,action='write',file="2-chloro-4,6-diamino-1,3,5-triazine.fin") if(mswppi==29) open (unit=10,action='write',file="spirodioxaundecane.fin") if(mswppi==30) open (unit=10,action='write',file="santene.fin") if(mswppi==31) open (unit=10,action='write',file="S-6-Methyl.fin") if(mswppi==32) open (unit=10,action='write',file="R-Sulcatol.fin") if(mswppi==33) open (unit=10,action='write',file="Phenol.fin") if(mswppi==34) open (unit=10,action='write',file="R-Seudenol.fin") if(mswppi==35) open (unit=10,action='write',file="Piperonal.fin") if(mswppi==36) open (unit=10,action='write',file="Pentachlorophenol.fin") if(mswppi==37) open (unit=10,action='write',file="Nicotine.fin") if(mswppi==38) open (unit=10,action='write',file="Nicotine2.fin") if(mswppi==39) open (unit=10,action='write',file="nicotine.fin") if(mswppi==40) open (unit=10,action='write',file="myo-inositol.fin") if(mswppi==41) open (unit=10,action='write',file="Mescaline.fin") if(mswppi==42) open (unit=10,action='write',file="m-Cresol.fin") if(mswppi==43) open (unit=10,action='write',file="linoleate.fin") if(mswppi==44) open (unit=10,action='write',file="isopropylammelide.fin") if(mswppi==45) open (unit=10,action='write',file="Ibuprofen.fin") if(mswppi==46) open (unit=10,action='write',file="Frontalin.fin") if(mswppi==47) open (unit=10,action='write',file="exo-Brevicomin.fin") if(mswppi==48) open (unit=10,action='write',file="Epinaphrine.fin") if(mswppi==49) open (unit=10,action='write',file="Dopamine.fin") if(mswppi==50) open (unit=10,action='write',file="D-3-hydroxyproline.fin") if(mswppi==51) open (unit=10,action='write',file="D-tartarate.fin") if(mswppi==52) open (unit=10,action='write',file="Coniine.fin") if(mswppi==53) open (unit=10,action='write',file="coniine.fin") if(mswppi==54) open (unit=10,action='write',file="Disulfiram.fin") if(mswppi==55) open (unit=10,action='write',file="beta-D-Gal.fin") if(mswppi==56) open (unit=10,action='write',file="Benzoic-acid.fin") write (unit=10, fmt=*) " ",lomax write (unit=10, fmt=*) "" do n=1, lomax, 1 if(finfil(n)) then write (unit=10, fmt=*) "1" else write (unit=10, fmt=*) "0" end if end do close (unit=10,status='keep') end program del2 \vfill\eject %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% {\bigabf \centerline{9.10 Program refl.f90}} program del3 implicit none integer::swppi, il, i, filst, n, p, q, rad, l, koll logical:: readon real::x,y,z, avst integer, dimension(500) :: funkgrupp integer, dimension(20) :: readint real, dimension(3,500) :: xyz real, dimension(2,20) :: readreal readint=0 readreal=0 readon=.true. xyz=0 print *, "" print *, "Du kan vŠlja mellan nedanstŒende filer:" print *, "" print *,"bensatropin.out 1" print *,"budesonid.out 2" print *,"bupivakain.out 3" print *,"2-chloro-4-hydroxy-6-amino-1,3,5-triazine.out 4" print *,"2-hydroxyglutarate.out 5" print *,"2-chloroethanol.out 6" print *,"2-hydroxy-4,6-diamino-1,3,5-triazine.out 7" print *,"kokain- 8" print *,"4-Methylheptan-3-ol.out 9" print *,"lofepramin.out 10" print *,"Amphetamine.out 11" print *,"ar0016.out 12" print *,"meklozin.out 13" print *,"metadon.out 14" print *,"morfin.out 15" print *,"noskapin.out 16" print *,"oxotremorin.out 17" print *,"atrazine.out 18" print *,"Benalcohol.out 19" print *,"prokain.out 20" print *,"simanneal.out 21" print *,"terfenadin.out 22" print *,"tiazotienol.out 23" print *,"trimipramin.out 24" print *,"meropenem.out 25" print *,"Benzaldehyde.out 26" print *,"2,4-dihydroxy-6-amino-1,3,5-triazine.out 27" print *,"2-chloro-4,6-diamino-1,3,5-triazine.out 28" print *,"spirodioxaundecane.out 29" print *,"santene.out 30" print *,"S-6-Methyl.out 31" print *,"R-Sulcatol.out 32" print *,"Phenol.out 33" print *,"R-Seudenol.out 34" print *,"Piperonal.out 35" print *,"Pentachlorophenol.out 36" print *,"Nicotine.out 37" print *,"Nicotine2.out 38" print *,"nicotine.out 39" print *,"myo-inositol.out 40" print *,"Mescaline.out 41" print *,"m-Cresol.out 42" print *,"linoleate.out 43" print *,"isopropylammelide.out 44" print *,"Ibuprofen.out 45" print *,"Frontalin.out 46" print *,"exo-Brevicomin- 47" print *,"Epinaphrine.out 48" print *,"Dopamine.out 49" print *,"D-3-hydroxyproline.out 50" print *,"D-tartarate.out 51" print *,"Coniine.out 52" print *,"coniine.out 53" print *,"Disulfiram.out 54" print *,"beta-D-Gal.out 55" print *,"Benzoic-acid.out 56" print *, "" print *, "Vilken fil vill du lŠsa in? Angiv numret" read *, swppi if(swppi==1) open (unit=10,action='read',file="bensatropin.outÓ) if(swppi==2) open (unit=10,action='read',file="budesonid.outÓ) if(swppi==3) open (unit=10,action='read',file="bupivakain.outÓ) if(swppi==4) open (unit=10,action='read',file="2-chloro-4-hydroxy-6-amino-1,3,5-triazine.outÓ) if(swppi==5) open (unit=10,action='read',file="2-hydroxyglutarate.outÓ) if(swppi==6) open (unit=10,action='read',file="2-chloroethanol.outÓ) if(swppi==7) open (unit=10,action='read',file="2-hydroxy-4,6-diamino-1,3,5-triazine.outÓ) if(swppi==8) open (unit=10,action='read',file="kokain.outÓ) if(swppi==9) open (unit=10,action='read',file="4-Methylheptan-3-ol.outÓ) if(swppi==10) open (unit=10,action='read',file="lofepramin.outÓ) if(swppi==11) open (unit=10,action='read',file="Amphetamine.outÓ) if(swppi==12) open (unit=10,action='read',file="ar0016.outÓ) if(swppi==13) open (unit=10,action='read',file="meklozin.outÓ) if(swppi==14) open (unit=10,action='read',file="metadon.outÓ) if(swppi==15) open (unit=10,action='read',file="morfin.outÓ) if(swppi==16) open (unit=10,action='read',file="noskapin.outÓ) if(swppi==17) open (unit=10,action='read',file="oxotremorin.outÓ) if(swppi==18) open (unit=10,action='read',file="atrazine.outÓ) if(swppi==19) open (unit=10,action='read',file="Benalcohol.outÓ) if(swppi==20) open (unit=10,action='read',file="prokain.outÓ) if(swppi==21) open (unit=10,action='read',file="simanneal.outÓ) if(swppi==22) open (unit=10,action='read',file="terfenadin.outÓ) if(swppi==23) open (unit=10,action='read',file="tiazotienol.outÓ) if(swppi==24) open (unit=10,action='read',file="trimipramin.outÓ) if(swppi==25) open (unit=10,action='read',file="meropenem.outÓ) if(swppi==26) open (unit=10,action='read',file="Benzaldehyde.outÓ) if(swppi==27) open (unit=10,action='read',file="2,4-dihydroxy-6-amino-1,3,5-triazine.outÓ) if(swppi==28) open (unit=10,action='read',file="2-chloro-4,6-diamino-1,3,5-triazine.outÓ) if(swppi==29) open (unit=10,action='read',file="spirodioxaundecane.outÓ) if(swppi==30) open (unit=10,action='read',file="santene.outÓ) if(swppi==31) open (unit=10,action='read',file="S-6-Methyl.outÓ) if(swppi==32) open (unit=10,action='read',file="R-Sulcatol.outÓ) if(swppi==33) open (unit=10,action='read',file="Phenol.outÓ) if(swppi==34) open (unit=10,action='read',file="R-Seudenol.outÓ) if(swppi==35) open (unit=10,action='read',file="Piperonal.outÓ) if(swppi==36) open (unit=10,action='read',file="Pentachlorophenol.outÓ) if(swppi==37) open (unit=10,action='read',file="Nicotine.outÓ) if(swppi==38) open (unit=10,action='read',file="Nicotine2.outÓ) if(swppi==39) open (unit=10,action='read',file="nicotine.outÓ) if(swppi==40) open (unit=10,action='read',file="myo-inositol.outÓ) if(swppi==41) open (unit=10,action='read',file="Mescaline.outÓ) if(swppi==42) open (unit=10,action='read',file="m-Cresol.outÓ) if(swppi==43) open (unit=10,action='read',file="linoleate.outÓ) if(swppi==44) open (unit=10,action='read',file="isopropylammelide.outÓ) if(swppi==45) open (unit=10,action='read',file="Ibuprofen.outÓ) if(swppi==46) open (unit=10,action='read',file="Frontalin.outÓ) if(swppi==47) open (unit=10,action='read',file="exo-Brevicomin.outÓ) if(swppi==48) open (unit=10,action='read',file="Epinaphrine.outÓ) if(swppi==49) open (unit=10,action='read',file="Dopamine.outÓ) if(swppi==50) open (unit=10,action='read',file="D-3-hydroxyproline.outÓ) if(swppi==51) open (unit=10,action='read',file="D-tartarate.outÓ) if(swppi==52) open (unit=10,action='read',file="Coniine.outÓ) if(swppi==53) open (unit=10,action='read',file="coniine.outÓ) if(swppi==54) open (unit=10,action='read',file="Disulfiram.outÓ) if(swppi==55) open (unit=10,action='read',file="beta-D-Gal.outÓ) if(swppi==56) open (unit=10,action='read',file="Benzoic-acid.outÓ) il=0 read (10,*) filst do while(il$<$filst) il=il+1 read (10,*) (funkgrupp(il), xyz(1,il), xyz(2,il), xyz(3,il)) end do close (unit=10,status='keep') %%! I nedanstaende loop lagges bioisosterer till utfilen il=filst n=1 open (unit=10,action='read',file="bioisosterism") read (10,*) (readint(1), readreal(1,1), readreal(2,1)) do while(readon) print *, "mark" readint(1)=readint(n) read (10,*) (readint(2), readreal(1,2), readreal(2,2)) n=2 if (readint(1)==0 .and. readint(2)==0) readon=.false. do while(readint(n)/=0) n=n+1 read (10,*) (readint(n), readreal(1,n), readreal(2,n)) end do l=n-2 %%! LOOP Endast for koll av avlasning print *,"" do rad=1, n, 1 print *, readint(rad)," ",readreal(1,rad)," ",readreal(2,rad) end do print *,"" if(l$>$2) then do p=1, filst, 1 if(funkgrupp(p)==readint(2)) then koll=0 il=il+1 funkgrupp(il)=readint(n-1) print *," variabeln funkgrupp(",il,") sattes tillfalligt till: ", funkgrupp(il) xyz(1,il)=xyz(1,p)*readreal(2,2) xyz(2,il)=xyz(2,p)*readreal(2,2) xyz(3,il)=xyz(3,p)*readreal(2,2) do rad=3, l, 1 do q=1, filst, 1 if(funkgrupp(q)==readint(rad)) then if(funkgrupp(q)/=funkgrupp(p) .or. q$<$p) then avst=sqrt((xyz(1,q)-xyz(1,p))**2+(xyz(2,q)-xyz(2,p))**2+(xyz(3,q)-xyz(3,p))**2) if(readreal(1,rad)-readreal(1,2)$<$avst .and. avst$<$readreal(1,rad)+readreal(1,2)) then koll=koll+1 xyz(1,il)=xyz(1,il)+xyz(1,q)*readreal(2,rad) xyz(2,il)=xyz(2,il)+xyz(2,q)*readreal(2,rad) xyz(3,il)=xyz(3,il)+xyz(3,q)*readreal(2,rad) end if end if end if end do end do if(koll$<$n-4) il=il-1 end if end do end if end do close (unit=10,status='keep') end program del3 \vfill\eject %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% {\bigabf \centerline{9.11 File kolfil}} \bigskip \noindent The file kolfil contains the input for the calculation of the structural feature file from the molecular files containing atom numbers and Cartesian coordinates. \bigskip \smallskip 1 2.7 nicotset \smallskip 2 1.9 \smallskip 3 1.90 2.70 \smallskip 4 1.90 2.17 \smallskip 5 1.35 Vanskligt /tidigare 1.33 \smallskip 6 1.41 Vanskligt \smallskip 7 1.21 \smallskip 8 1.3 \smallskip 9 3.5 \smallskip 10 2.72 \smallskip 11 1.9 \smallskip 12 1.35 1.43 \smallskip 13 2.33 2.49 \smallskip 14 0.8 \smallskip 15 0.45 \smallskip 16 0.7 \smallskip 17 0.8 \smallskip 18 4 \smallskip 19 5 \smallskip \smallskip \smallskip ********** original settings ****************** \smallskip \smallskip 1 2.7 \smallskip 2 1.9 \smallskip 3 1.90 2.70 \smallskip 4 1.90 2.17 \smallskip 5 1.31 \smallskip 6 1.37 \smallskip 7 1.21 \smallskip 8 1.3 \smallskip 9 3.5 \smallskip 10 2.72 \smallskip 11 1.9 \smallskip 12 1.35 1.43 \smallskip 13 2.33 2.49 \smallskip 14 0.8 \smallskip 15 0.45 \smallskip 16 0.7 \smallskip 17 0.8 \smallskip 18 4 \smallskip 19 5 \smallskip \smallskip ********************************************** \smallskip \smallskip \smallskip 1 2.7 NYTT FOR PDB \smallskip 2 1.9 \smallskip 3 1.90 2.66 Avst 2 var tidigare 2.70 -$>$ inhib centra \smallskip 4 1.90 2.17 \smallskip 5 1.35 Vanskligt /tidigare 1.33 \smallskip 6 1.36 Vanskligt \smallskip 7 1.23 \smallskip 8 1.32 \smallskip 9 3.5 \smallskip 10 2.72 \smallskip 11 1.9 \smallskip 12 1.32 1.38 \smallskip 13 2.27 2.36 \smallskip 14 0.8 \smallskip 15 0.45 \smallskip 16 0.7 \smallskip 17 0.8 \smallskip 18 3 \smallskip 19 4 \smallskip } äobeylines is finished here \smallskip \smallskip ********************************************* \smallskip \vfill \eject {\bigabf \centerline{9.12 Definitions kolfil}} \smallskip \noindent In the following the various entries in the input file kolfil are explained in detail. \smallskip \noindent 1) Max x, y and z dist. The computer will not calculate distances to atoms which are further away from the base atom N in any direction. \smallskip \noindent 2) Upper limit - Close Neighbour; All atoms closer than this are seen upon as covalently connected with the base atom \smallskip \noindent 3) This is the interval in which other atoms are considered as two atom dinstances away. This doesn't need to be 100\% accurate in all cases. \smallskip \noindent 4) Another atom at a distance within this range from the base atom can make a opposite corner in a 4-ring. Two close suggestions confirm eachother. \smallskip \noindent 5) Other atoms closer than this to the base atom are probably connecting to it with a double bond. \smallskip \noindent 6) If both atoms, the base atom and the considered one, are carbons this distance replace the one above. \smallskip \noindent 7) The longest distance from the base atom, N to another atom, which admit a triple bond. \smallskip \noindent 8) Max distance between atoms in CO \smallskip \noindent 9) Max distance BETWEEN two other atoms than N, located 2 atom distances away. This suggest a ring centrum, which can be confirmed by other close centra suggestions. \smallskip \noindent 10) When determining how many atoms that build the ring, all distances above this one BETWEEN two other atoms, located 2 atom distances away from N, suggest a 7-ring. \smallskip \noindent 11) When determining how many atoms that build the ring, all distances above this, and less than parameter 10, BETWEEN two other atoms, located two atom distances away from N, suggest a 6-ring. \smallskip \noindent 12) This and 13) is the distance ranges between two OTHER atoms (2 atom distances from N) which hint about aromaticity. \smallskip \noindent 13) If suggested as a potential, aromatic centrum by 12) the program ask for confirmation by calculating the distance from the base atom N to both of the other atoms, respective. If both distances lies in this range aromaticity is suggested for the possible centrum. For 6-membered rings this is the same range as for the distance comparision between the two utter molecules. \smallskip \noindent 14) A suggested centrum can't get any closer than this to an atom which is directly connected to the base atom for the suggested centrum. If so, the centrum is erased. Else, all Y-formations with 4 carbon is suggested. This become to much to handle. \smallskip \noindent 15) The suggested centrum may not be closer then this to another suggested centrum which is developed from THE SAME BASE ATOM. This eliminates false centra for bridged rings, where the top, bridge atom (1-atom-bridge) elsewise suggests two centra directly beneeth itself. \smallskip \noindent 16) Each suggested centrum is related to other, from other base atoms, suggested centra. Now, the respective centrum is defined as bas centra. Other centra, located closer than this in x, y and z direction will be considered. \smallskip \noindent 17) As a safety measure, the absolute distance to all other centra closer than 16) is calculated. Is this distance is smaller then the given value, the two (and by repetition up to seven) centra is grouped to confirm each other as real centrum. \smallskip \noindent 18) For a 5-membered ring, the number of suggestions for aromaticity by potential (suggested) centra, must be bigger than this to set aromaticity for the real ring. \smallskip \noindent 19) The same as 18), but for 6-membered rings. \smallskip \smallskip \vfill\eject %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% {\bigabf \centerline{9.13 Help File "intervalspec"}} \smallskip \noindent The help file "intervalspec" contains the information needed to convert the feature file into bit-strings. \smallskip {\obeylines 20 The number of optimized feature pairs defining each compound \smallskip \smallskip 3 The number of angle interval 0$<$angle$<$90deg \smallskip 0 62 Small angels are more unusual average~62 deg \smallskip 39 75 \smallskip 58 90 \smallskip \smallskip 3 =the number of distance intervals specified \smallskip 0.00 3.20 All intervals multiplied with 0.75 \smallskip 1.70 7.00 \smallskip 5.94 100.00 \smallskip \smallskip 11 =the number of deposit groups \smallskip 45 =the number of origin features \smallskip 7 1 so feature 7 will be categorized in group 2 \smallskip 8 1 \smallskip 2 4 \smallskip 9 10 \smallskip 10 10 \smallskip 11 3 \smallskip 12 3 \smallskip 13 4 \smallskip 30 4 \smallskip 1 5 \smallskip 5 5 \smallskip 6 5 \smallskip 3 3 \smallskip 4 9 \smallskip 15 4 \smallskip 16 4 \smallskip 17 4 \smallskip 20 8 \smallskip 21 8 \smallskip 40 3 \smallskip 41 5 \smallskip 42 5 \smallskip 45 9 \smallskip 46 9 \smallskip 47 9 \smallskip 48 9 \smallskip 50 2 \smallskip 51 2 \smallskip 64 8 \smallskip 65 7 \smallskip 66 7 \smallskip 67 7 \smallskip 61 11 \smallskip 62 11 \smallskip 45 6 Foljande features listas for andra gangen \smallskip 46 6 \smallskip 48 2 \smallskip 61 7 \smallskip 62 7 \smallskip 1 9 \smallskip 65 2 \smallskip 66 2 \smallskip 67 2 \smallskip 20 3 \smallskip 21 3 \smallskip \bigskip \bigskip {\bigabf \centerline{9.13.1 File "bioisosterism"}} \smallskip 0 0 0 chatecol (100) \smallskip 4 0.2 0.3333333 base group=4 all tolerances=0.2 weight 1/3 \smallskip 4 2.79 0.3333333 first ref group distance from base group weight \smallskip 62 2.79 0.3333333 second ref group -//- -//- \smallskip 100 0 0 output group number \smallskip \smallskip 0 0 0 start mark chatecol (100) analog2 acid (102) \smallskip 2 0.2 0.5 \smallskip 4 2.43 0 \smallskip 20 2.44 0 \smallskip 3 2.76 0.5 \smallskip 100 0 0 \smallskip \smallskip 0 0 0 \smallskip 0 0 0 \smallskip \smallskip \smallskip \vfill \eject %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% {\bigabf \centerline{9.14 General Definitions}} \smallskip \noindent The general definitions give details for the encoding of the structure of a molecule. As in the case of "Help file kol.f90" this file describes standard input values for program "kol.f90" in form of a manual for the user. \smallskip kol.f90 This program remake an molecule from an in-file descr \smallskip iption \smallskip of a molecule as a list of atoms in the following format: \smallskip \smallskip atom sort x-coord y-coord z-coord \smallskip \smallskip The output comprises a list of "functional groups", features, \smallskip in the following format: \smallskip \smallskip feature ID x-coord y-coord z-coord \smallskip \smallskip \smallskip Def of functional groups (feature ID:s) \smallskip \smallskip primary amine 7 \smallskip secondary amine 8 \smallskip tertiary amine 9 \smallskip kvartary amine 10 \smallskip \smallskip primary amide 11 \smallskip secondary amide 12 \smallskip tertiary amide 13 \smallskip \smallskip \smallskip non hydrogenated carbon 30 \smallskip \smallskip \smallskip carbonyle 1 \smallskip \smallskip \smallskip ester 5 \smallskip carbonylic acid 6 \smallskip \smallskip ether 3 \smallskip alcohol 4 \smallskip \smallskip \smallskip "primary" imine 15 \smallskip "secondary" imine 16 \smallskip \smallskip imide 17 \smallskip \smallskip \smallskip (double binding atom) 20 \smallskip (triple binding atom) 21 \smallskip \smallskip \smallskip S 40 \smallskip SO 41 \smallskip SO2 42 \smallskip \smallskip F 9 -$>$ 45 \smallskip Cl 17 -$>$ 46 \smallskip Br 35 -$>$ 47 \smallskip I 53 -$>$ 48 \smallskip \smallskip \smallskip CH3 50 \smallskip kol-neighbour to CH3 51 \smallskip \smallskip \smallskip 4-ringcentrum 64 \smallskip 5-ringcentrum 65 \smallskip 6-ringcentrum 66 \smallskip 7-ringcentrum 67 \smallskip \smallskip arom 5-ringcent 61 \smallskip arom 6-ringcent 62 \smallskip \smallskip Def of test molecules \smallskip \smallskip General drug ligands containing the elements: \smallskip H, C, N, O, Cl, F, Br \smallskip N atoms$<$200 } % obeylines finished here \vfill \eject %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% {\bigabf \centerline{9.15 Example Ipratropbromine}} \smallskip \noindent In this section, we present as an example the feature analysis of ipratropbromine (Figure 9.1). The first part describes how potential feature centers are detected in space. The second part describes, which potential centers are used for the description. \bigskip \centerline {\ipratropbromine} \noindent {\bf Figure 9.1 } Structure and numbering of atoms for ipratropbromine. \smallskip \noindent The following gives the output of analysis for ipratropbromine, which shows how the various structural features are identified in the molecule. \smallskip \smallskip Running the old program in f90 \smallskip \smallskip Direct connections 7, 2, 5*0 \smallskip \smallskip This is a potential centrum. Its number is: 1 \smallskip This is a the atom which is numbered as: 1 The distance between \smallskip the opposed atoms in a triangle is: 2.50811362 \smallskip The opposed atoms are ( 6 and 8 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.18233347 \smallskip y: -2.00156665 \smallskip z: 1.7037667 \smallskip Distance to an atom close to the centrum is = 0.506599128 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 1, 6 and 8 correspond to this centrum. \smallskip \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 1 \smallskip This is a the atom which is numbered as: 1 The distance between \smallskip the opposed atoms in a triangle is: 1.50842822 \smallskip The opposed atoms are ( 3 and 8 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.62579966 \smallskip y: -2.74040008 \smallskip z: 2.12456679 \smallskip Distance to an atom close to the centrum is = 1.2716732 \smallskip Distance to an atom close to the centrum is = 1.45353627 \smallskip \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 2 \smallskip This is a the atom which is numbered as: 1 The distance between \smallskip the opposed atoms in a triangle is: 2.87688899 \smallskip The opposed atoms are ( 3 and 6 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.06259966 \smallskip y: -2.47083354 \smallskip z: 1.56860006 \smallskip Distance to an atom close to the centrum is = 0.994085848 \smallskip Distance to an atom close to the centrum is = 1.70337653 Direct c \smallskip onnections 3, 1, 5*0 \smallskip \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 3 \smallskip This is a the atom which is numbered as: 2 The distance between \smallskip the opposed atoms in a triangle is: 1.49531686 \smallskip The opposed atoms are ( 7 and 8 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.66083336 \smallskip y: -2.53439999 \smallskip z: 2.03153324 \smallskip Distance to an atom close to the centrum is = 1.27297592 \smallskip Distance to an atom close to the centrum is = 1.44244146 \smallskip \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 4 This is a the atom \smallskip which is numbered as: 2 The distance between the opposed \smallskip atoms in a triangle is: 2.58538985 \smallskip The opposed atoms are ( 4 and 8 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.09736681 \smallskip y: -3.27819991 \smallskip z: 2.25200009 \smallskip Distance to an atom close to the centrum is = 0.521610141 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 2, 4 and 8 correspond to this centrum. \smallskip \smallskip \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 4 \smallskip This is a the atom which is numbered as: 2 The distance between \smallskip the opposed atoms in a triangle is: 2.87646437 \smallskip The opposed atoms are ( 4 and 7 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.03560019 \smallskip y: -3.07996655 \smallskip z: 1.79886663 \smallskip Distance to an atom close to the centrum is = 1.01252174 \smallskip Distance to an atom close to the centrum is = 1.62770545 \smallskip Direct connections 8, 4, 2, 4*0 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 5 \smallskip This is a the atom which is numbered as: 3 The distance between \smallskip the opposed atoms in a triangle is: 2.4489615 \smallskip The opposed atoms are ( 9 and 10 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.74123383 \smallskip y: -2.3652668 \smallskip z: 3.42553329 \smallskip Distance to an atom close to the centrum is = 0.435651869 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 3, 9 and 10 correspond to this centrum. \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 5 \smallskip This is a the atom which is numbered as: 3 The distance between \smallskip the opposed atoms in a triangle is: 2.41873312 \smallskip The opposed atoms are ( 7 and 10 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.9194665 \smallskip y: -2.40133357 \smallskip z: 2.58590007 \smallskip Distance to an atom close to the centrum is = 0.630409718 \smallskip Distance to an atom close to the centrum is = 2.59872627 \smallskip Distance to an atom close to the centrum is = 1.96729636 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 6 \smallskip This is a the atom which is numbered as: 3 The distance between \smallskip the opposed atoms in a triangle is: 2.97350717 \smallskip The opposed atoms are ( 1 and 10 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -7.12026739 \smallskip y: -2.72109985 \smallskip z: 2.22696662 \smallskip Distance to an atom close to the centrum is = 1.14206493 \smallskip Distance to an atom close to the centrum is = 2.62026048 \smallskip Distance to an atom close to the centrum is = 1.50140452 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 7 \smallskip This is a the atom which is numbered as: 3 The distance between \smallskip the opposed atoms in a triangle is: 2.57729864 \smallskip The opposed atoms are ( 7 and 9 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.18499994 \smallskip y: -2.18633342 \smallskip z: 2.86999989 \smallskip Distance to an atom close to the centrum is = 0.46875903 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 3, 7 and 9 correspond to this centrum. \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 7 \smallskip This is a the atom which is numbered as: 3 The distance between \smallskip the opposed atoms in a triangle is: 3.4803822 \smallskip The opposed atoms are ( 5 and 9 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -5.4053998 \smallskip y: -2.55196667 \smallskip z: 2.80250001 \smallskip Distance to an atom close to the centrum is = 1.29501486 \smallskip Distance to an atom close to the centrum is = 1.4705261 \smallskip Distance to an atom close to the centrum is = 2.53785229 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 8 \smallskip This is a the atom which is numbered as: 3 The distance between \smallskip the opposed atoms in a triangle is: 2.59117365 \smallskip The opposed atoms are ( 5 and 7 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -5.58363342 \smallskip y: -2.58803344 \smallskip z: 1.96286678 \smallskip Distance to an atom close to the centrum is = 1.57105482 \smallskip Distance to an atom close to the centrum is = 1.52709961 \smallskip Distance to an atom close to the centrum is = 2.00590563 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 9 \smallskip This is a the atom which is numbered as: 3 The distance between \smallskip the opposed atoms in a triangle is: 1.56289506 \smallskip The opposed atoms are ( 1 and 7 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.56403351 \smallskip y: -2.54216671 \smallskip z: 1.67143345 \smallskip Distance to an atom close to the centrum is = 1.45497024 \smallskip Distance to an atom close to the centrum is = 2.3242054 \smallskip Distance to an atom close to the centrum is = 1.45712948 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: \smallskip This is a the atom which is numbered as: 3 meQavst6Lndet: 3.071 \smallskip 48051 \smallskip The opposed atoms are ( 1 and 5 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -5.78443336 \smallskip y: -2.90779996 \smallskip z: 1.60393333 \smallskip Distance to an atom close to the centrum is = 1.84534371 \smallskip Distance to an atom close to the centrum is = 1.57308614 \smallskip Distance to an atom close to the centrum is = 1.56134653 \smallskip Direct connections 5, 3, 5*0 \smallskip \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 11 \smallskip This is a the atom which is numbered as: 4 The distance between \smallskip the opposed atoms in a triangle is: 2.38951492 \smallskip The opposed atoms are ( 6 and 13 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -4.47580004 \smallskip y: -2.71683311 \smallskip z: 1.30740011 \smallskip Distance to an atom close to the centrum is = 0.447212726 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 4, 6 and 13 correspond to this centrum. \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 11 \smallskip This is a the atom which is numbered as: 4 The distance between \smallskip the opposed atoms in a triangle is: 3.49383855 \smallskip The opposed atoms are ( 2 and 13 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -5.15509987 \smallskip y: -3.56943321 \smallskip z: 1.27623332 \smallskip Distance to an atom close to the centrum is = 1.43085158 \smallskip Distance to an atom close to the centrum is = 1.76786077 \smallskip \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 12 \smallskip This is a the atom which is numbered as: 4 med avstdndet: 2.508 \smallskip 11362 \smallskip The opposed atoms are ( 6 and 8 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -5.4180665 \smallskip y: -2.42560005 \smallskip z: 2.28316665 \smallskip Distance to an atom close to the centrum is = 1.5598439 \smallskip Distance to an atom close to the centrum is = 1.45443833 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 13 \smallskip This is a the atom which is numbered as: 4 med avst8Lndet: 2.50 \smallskip 662994 \smallskip The opposed atoms are ( 2 and 8 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.09736681 \smallskip y: -3.27819991 \smallskip z: 2.25200009 \smallskip Distance to an atom close to the centrum is = 2.23677921 \smallskip Distance to an atom close to the centrum is = 0.521610141 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 4, 2 and 8 correspond to this centrum. \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 13 \smallskip This is a the atom which is numbered as: 4 me standet: 3.27171 \smallskip 516 \smallskip The opposed atoms are ( 2 and 6 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -5.53416681 \smallskip y: -3.00863338 \smallskip z: 1.69603348 \smallskip Distance to an atom close to the centrum is = 1.50652027 \smallskip Distance to an atom close to the centrum is = 1.32329929 \smallskip Direct connections 13, 6, 4, 4*0 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 14 \smallskip This is a the atom which is numbered as: 5 The distance between \smallskip the opposed atoms in a triangle is: 1.22868514 \smallskip The opposed atoms are ( 14 and 15 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -3.05023313 \smallskip y: -3.69046664 \smallskip z: 0.822266638 \smallskip Distance to an atom close to the centrum is = 1.19858289 \smallskip Distance to an atom close to the centrum is = 3.05666614 \smallskip Distance to an atom close to the centrum is = 2.28926754 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 15 ®~ \smallskip This is a the atom which is numbered as: 5 met~~vstandet: 2.224 \smallskip 89834 \smallskip The opposed atoms are ( 3 and 7 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -5.58363342 \smallskip y: -2.58803344 \smallskip z: 1.96286678 \smallskip Distance to an atom close to the centrum is = 2.59809375 \smallskip Distance to an atom close to the centrum is = 1.52063107 \smallskip Distance to an atom close to the centrum is = 1.52709961 \smallskip Direct connections 7, 5, 5*0 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 16 \smallskip This is a the atom which is numbered as: 6 med avst\&ndet: 2.540 \smallskip 97199 \smallskip The opposed atoms are ( 4 and 13 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -4.47580004 \smallskip y: -2.71683311 \smallskip z: 1.30740011 \smallskip Distance to an atom close to the centrum is = 2.30188918 \smallskip Distance to an atom close to the centrum is = 0.447212726 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 6, 4 and 13 correspond to this centrum. \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 16 \smallskip This is a the atom which is numbered as: 6 The distance between \smallskip the opposed atoms in a triangle is: 3.32012796 \smallskip The opposed atoms are ( 1 and 13 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -5.24006653 \smallskip y: -2.29279995 \smallskip z: 0.727999985 \smallskip Distance to an atom close to the centrum is = 1.70546627 \smallskip Distance to an atom close to the centrum is = 1.44237328 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 17 \smallskip This is a the atom which is numbered as: 6 med avst\&ndet: 2.585 \smallskip 38985 \smallskip The opposed atoms are ( 4 and 8 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -5.4180665 \smallskip y: -2.42559981 \smallskip z: 2.28316665 \smallskip Distance to an atom close to the centrum is = 1.44574177 \smallskip Distance to an atom close to the centrum is = 1.55984402 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 18 \smallskip This is a the atom which is numbered as: 6 The distance between \smallskip the opposed atoms in a triangle is: 2.49839473 \smallskip The opposed atoms are ( 1 and 8 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.18233347 \smallskip y: -2.00156665 \smallskip z: 1.7037667 \smallskip Distance to an atom close to the centrum is = 0.506599128 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 6, 1 and 8 correspond to this centrum. \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 18~ \smallskip This is a the atom which is numbered as: 6 The distance between \smallskip the opposed atoms in a triangle is: 3.14587188 \smallskip The opposed atoms are ( 1 and 4 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -5.5571003 \smallskip y: -2.54713321 \smallskip z: 1.47109997 \smallskip Distance to an atom close to the centrum is = 1.33769214 \smallskip Distance to an atom close to the centrum is = 1.47891915 \smallskip Direct connections 8, 6, 1, 4*0 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 19 \smallskip This is a the atom which is numbered as: 7 The distance between \smallskip the opposed atoms in a triangle is: 2.4489615 \smallskip The opposed atoms are ( 9 and 10 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.79920006 \smallskip y: -1.69776678 \smallskip z: 3.10756683 \smallskip Distance to an atom close to the centrum is = 0.492509693 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 7, 9 and 10 correspond to this centrum. \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 19 \smallskip This is a the atom which is numbered as: 7 The distance between \smallskip the opposed atoms in a triangle is: 2.4599576 \smallskip The opposed atoms are ( 3 and 10 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.9194665 \smallskip y: -2.40133357 \smallskip z: 2.58590007 \smallskip Distance to an atom close to the centrum is = 0.630409718 \smallskip Distance to an atom close to the centrum is = 2.55576134 \smallskip Distance to an atom close to the centrum is = 1.95633662 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 20 \smallskip This is a the atom which is numbered as: 7 The distance between \smallskip the opposed atoms in a triangle is: 2.9720037 \smallskip The opposed atoms are ( 2 and 10 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -7.15530014 \smallskip y: -2.51510024 \smallskip z: 2.13393331 \smallskip Distance to an atom close to the centrum is = 1.14645791 \smallskip Distance to an atom close to the centrum is = 2.63099408 \smallskip Distance to an atom close to the centrum is = 1.50411046 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 21 \smallskip This is a the atom which is numbered as: 7 The distance between \smallskip the opposed atoms in a triangle is: 3.4803822 \smallskip The opposed atoms are ( 5 and 9 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -5.46336603 \smallskip y: -1.88446665 \smallskip z: 2.48453331 \smallskip Distance to an atom close to the centrum is = 1.31222463 \smallskip Distance to an atom close to the centrum is = 1.32735002 \smallskip Distance to an atom close to the centrum is = 2.49988985 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 22 \smallskip This is a the atom which is numbered as: 7 The distance between \smallskip the opposed atoms in a triangle is: 2.65225506 \smallskip The opposed atoms are ( 3 and 9 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.18499994 \smallskip y: -2.18633342 \smallskip z: 2.87000012 \smallskip Distance to an atom close to the centrum is = 0.468758941 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 7, 3 and 9 correspond to this centrum. \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 22 \smallskip This is a the atom which is numbered as: 7 The distance between \smallskip the opposed atoms in a triangle is: 2.6161356 \smallskip The opposed atoms are ( 3 and 5 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -5.58363342 \smallskip y: -2.58803344 \smallskip z: 1.96286666 \smallskip Distance to an atom close to the centrum is = 1.57105482 \smallskip Distance to an atom close to the centrum is = 1.52063107 \smallskip Distance to an atom close to the centrum is = 1.9597429 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 2 \smallskip This is a the atom which is numbered as: 7 The distance between \smallskip the opposed atoms in a triangle is: 3.13771319 \smallskip The opposed atoms are ( 2 and 5 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -5.81946707 \smallskip y: -2.70180011 \smallskip z: 1.51090002 \smallskip Distance to an atom close to the centrum is = 1.8332361 \smallskip Distance to an atom close to the centrum is = 1.63649786 \smallskip Distance to an atom close to the centrum is = 1.50042665 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 24 \smallskip This is a the atom which is numbered as: 7 The distance between \smallskip the opposed atoms in a triangle is: 1.56700563 \smallskip The opposed atoms are ( 2 and 3 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.54110003 \smallskip y: -3.00366664 \smallskip z: 1.89636672 \smallskip Distance to an atom close to the centrum is = 1.45442438 \smallskip Distance to an atom close to the centrum is = 2.37599277 \smallskip Distance to an atom close to the centrum is = 1.43593752 \smallskip Direct connections 10, 9, 7, 3, 3*0 \smallskip \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 25 \smallskip This is a the atom which is numbered as: 8 The distance between \smallskip the opposed atoms in a triangle is: 3.44345975 \smallskip The opposed atoms are ( 6 and 11 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -5.89170027 \smallskip y: -1.12863338 \smallskip z: 2.91689992 \smallskip Distance to an atom close to the centrum is = 2.44399595 \smallskip Distance to an atom close to the centrum is = 1.35234642 \smallskip Distance to an atom close to the centrum is = 1.38307381 \smallskip Distance to an atom close to the centrum is = 2.46741962 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 26 \smallskip This is a the atom which is numbered as: 8 The distance between \smallskip the opposed atoms in a triangle is: 2.63729405 \smallskip The opposed atoms are ( 4 and 6 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -5.4180665 \smallskip y: -2.42560005 \smallskip z: 2.28316665 \smallskip Distance to an atom close to the centrum is = 2.9070663-5 \smallskip Distance to an atom close to the centrum is = 2.22999954 \smallskip Distance to an atom close to the centrum is = 1.44574177 \smallskip Distance to an atom close to the centrum is = 1.45443833 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: `27', \smallskip This is a the atom which is numbered as: 8 me~davstandet: 3.271 \smallskip 71516 \smallskip The opposed atoms are ( 2 and 6 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.15940046 \smallskip y: -2.46306682 \smallskip z: 1.92870009 \smallskip Distance to an atom close to the centrum is = 2.44297194 \smallskip Distance to an atom close to the centrum is = 2.53168774 \smallskip Distance to an atom close to the centrum is = 0.969583213 \smallskip Distance to an atom close to the centrum is = 1.32262814 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 28 \smallskip This is a the atom which is numbered as: 8 The distance between \smallskip the opposed atoms in a triangle is: 2.53083038 \smallskip The opposed atoms are ( 1 and 6 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.18233347 \smallskip y: -2.00156665 \smallskip z: 1.7037667 \smallskip Distance to an atom close to the centrum is = 2.54034257 \smallskip Distance to an atom close to the centrum is = 2.60457635 \smallskip Distance to an atom close to the centrum is = 0.506599128 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 8, 1 and 6 correspond to this centrum. \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 28 \smallskip This is a the atom which is numbered as: 8 The distance between \smallskip the opposed atoms in a triangle is: 2.46771741 \smallskip The opposed atoms are ( 2 and 4 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.09736681 \smallskip y: -3.27820015 \smallskip z: 2.25200009 \smallskip Distance to an atom close to the centrum is = 2.57839084 \smallskip Distance to an atom close to the centrum is = 2.70490026 \smallskip Distance to an atom close to the centrum is = 1.83461142 \smallskip Distance to an atom close to the centrum is = 0.521610022 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 8, 2 and 4 correspond to this centrum. \smallskip \smallskip \smallskip This is a potential centrum. Its number is: \smallskip This is a the atom which is numbered as: 8 mec~`avstandet: 3.14 \smallskip 587188 \smallskip The opposed atoms are ( 1 and 4 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.12030029 \smallskip y: -2.81669998 \smallskip z: 2.02706647 \smallskip Distance to an atom close to the centrum is = 2.49653196 \smallskip Distance to an atom close to the centrum is = 2.60580254 \smallskip Distance to an atom close to the centrum is = 1.33480132 \smallskip Distance to an atom close to the centrum is = 0.986602783 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 29 \smallskip This is a the atom which is numbered as: 8 The distance between \smallskip the opposed atoms in a triangle is: 1.54172921 \smallskip The opposed atoms are ( 1 and 2 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.8616333 \smallskip y: -2.85416675 \smallskip z: 1.67259991 \smallskip Distance to an atom close to the centrum is = 2.23646951 \smallskip Distance to an atom close to the centrum is = 3.07876492 \smallskip Distance to an atom close to the centrum is = 1.37246478 \smallskip Distance to an atom close to the centrum is = 1.36359167 \smallskip Direct connections 12, 11, 8, 4*0 \smallskip \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 30 \smallskip This is a the atom which is numbered as: 9 The distance between \smallskip the opposed atoms in a triangle is: 2.41873312 \smallskip The opposed atoms are ( 7 and 10 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.79920006 \smallskip y: -1.69776678 \smallskip z: 3.10756683 \smallskip Distance to an atom close to the centrum is = 2.90033031 \smallskip Distance to an atom close to the centrum is = 2.24291825 \smallskip Distance to an atom close to the centrum is = 0.492509693 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 9, 7 and 10 correspond to this centrum. \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 30 \smallskip This is a the atom which is numbered as: 9 The distance between \smallskip the opposed atoms in a triangle is: 2.4599576 \smallskip The opposed atoms are ( 3 and 10 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.74123335 \smallskip y: -2.3652668 \smallskip z: 3.42553329 \smallskip Distance to an atom close to the centrum is = 2.78664398 \smallskip Distance to an atom close to the centrum is = 2.67757082 \smallskip Distance to an atom close to the centrum is = 0.43565172 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 9, 3 and 10 correspond to this centrum. \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 30 \smallskip This is a the atom which is numbered as: 9 The distance between \smallskip the opposed atoms in a triangle is: 2.22489834 \smallskip The opposed atoms are ( 3 oeh 7 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.18499994 \smallskip y: -2.18633342 \smallskip z: 2.87000012 \smallskip Distance to an atom close to the centrum is = 2.63796043 \smallskip Distance to an atom close to the centrum is = 2.68765879 \smallskip Distance to an atom close to the centrum is = 0.468758941 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 9, 3 and 7 correspond to this centrum. \smallskip Direct connections 8, 6*0 \smallskip \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 30 \smallskip This is a the atom which is numbered as: 10 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.57729864 \smallskip The opposed atoms are ( 7 and 9 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.79919958 \smallskip y: -1.69776666 \smallskip z: 3.1075666 \smallskip Distance to an atom close to the centrum is = 0.492509604 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 10, 7 and 9 correspond to this centrum. \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 30 \smallskip This is a the atom which is numbered as: 10 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.65225506 \smallskip The opposed atoms are ( 3 and 9 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.74123383 \smallskip y: -2.36526656 \smallskip z: 3.42553329 \smallskip Distance to an atom close to the centrum is = 0.435651749 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 10, 3 and 9 correspond to this centrum. \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 30 \smallskip This is a the atom which is numbered as: 10 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.22489834 \smallskip The opposed atoms are ( 3 and 7 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -6.9194665 \smallskip y: -2.40133333 \smallskip z: 2.58590007 \smallskip Distance to an atom close to the centrum is = 0.630409658 \smallskip Direct connections 9, 6*0 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 31 \smallskip This is a the atom which is numbered as: 11 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.81245565 \smallskip The opposed atoms are ( 8 and 12 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -5.71453333 \smallskip y: -1.22146666 \smallskip z: 4.0201335 \smallskip Distance to an atom close to the centrum is = 0.353403151 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 11, 8 and 12 correspond to this centrum. \smallskip Direct connections 9, 6*0 \smallskip Direct connections 14, 5, 5*0 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 31 \smallskip This is a the atom which is numbered as: 13 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.40544081 \smallskip The opposed atoms are ( 15 and 16 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -2.7033999 \smallskip y: -3.79583335 \smallskip z: -7.536666095E-2 \smallskip Distance to an atom close to the centrum is = 0.111326858 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 13, 15 and 16 correspond to this centrum. \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 31 \smallskip This is a the atom which is numbered as: 13 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.89291382 \smallskip The opposed atoms are ( 4 and 15 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -3.61700034 \smallskip y: -3.79113317 \smallskip z: 1.15333331 \smallskip Distance to an atom close to the centrum is = 1.44575465 \smallskip Distance to an atom close to the centrum is = 1.28133392 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 32 \smallskip This is a the atom which is numbered as: 13 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.63729405 \smallskip The opposed atoms are ( 4 and 6 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -4.47580004 \smallskip y: -2.71683335 \smallskip z: 1.30739999 \smallskip Distance to an atom close to the centrum is = 2.4540844 \smallskip Distance to an atom close to the centrum is = 0.447212815 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 13, 4 and 6 correspond to this centrum. \smallskip Direct connections 16, 15, 13, 4*0 \smallskip \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 32 \smallskip This is a the atom which is numbered as: 14 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.55920172 \smallskip The opposed atoms are ( 17 and 19 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -1.98643339 \smallskip y: -4.16316652 \smallskip z: -1.27383339 \smallskip Distance to an atom close to the centrum is = 0.364817649 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 14, 17 and 19 correspond to this centrum. \smallskip Direct connections 14, 6*0 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 32 \smallskip This is a the atom which is numbered as: 15 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.43499017 \smallskip The opposed atoms are ( 13 and 16 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -2.7033999 \smallskip y: -3.79583335 \smallskip z: -7.53666535E-2 \smallskip Distance to an atom close to the centrum is = 0.111326844 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 15, 13 and 16 correspond to this centrum. \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 32 \smallskip This is a the atom which is numbered as: 15 The distance betwee \smallskip n the opposed atoms in a triangle is: 1.44705093 \smallskip The opposed atoms are ( 5 and 13 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -3.40086651 \smallskip y: -3.41296649 \smallskip z: 0.865366638 \smallskip Distance to an atom close to the centrum is = 1.17128277 \smallskip Direct connections 19, 17, 14, 4*0 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 33 \smallskip This is a the atom which is numbered as: 16 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.40208912 \smallskip The opposed atoms are ( 20 and 24 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -0.53640002 \smallskip y: -4.24546671 \smallskip z: -1.29396665 \smallskip Distance to an atom close to the centrum is = 3.787063062E-2 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 16, 20 and 24 correspond to this centrum. \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 33 \smallskip This is a the atom which is numbered as: 16 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.86696935 \smallskip The opposed atoms are ( 15 and 24 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -1.46983337 \smallskip y: -4.59380007 \smallskip z: -0.323533326 \smallskip Distance to an atom close to the centrum is = 1.40248835 \smallskip Distance to an atom close to the centrum is = 2.56722617 \smallskip Distance to an atom close to the centrum is = 1.4972856 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 34 \smallskip This is a the atom which is numbered as: 16 med avstdndet: 3.13 \smallskip 246703 \smallskip The opposed atoms are ( 18 and 20 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -1.21276665 \smallskip y: -3.71263337 \smallskip z: -2.34006667 \smallskip Distance to an atom close to the centrum is = 1.38449383 \smallskip Distance to an atom close to the centrum is = 1.66390193 \smallskip Distance to an atom close to the centrum is = 2.80412245 \smallskip \smallskip \smallskip \smallskip \smallskip \smallskip \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 35 \smallskip This is a the atom which is numbered as: 16 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.25387764 \smallskip The opposed atoms are ( 13 and 15 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -2.7033999 \smallskip y: -3.79583335 \smallskip z: -7.53666535E-2 \smallskip Distance to an atom close to the centrum is = 2.5535264 \smallskip Distance to an atom close to the centrum is = 2.54092813 \smallskip Distance to an atom close to the centrum is = 0.111326844 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 16, 13 and 15 correspond to this centrum. \smallskip Direct connections 18, 16, 5*0 \smallskip \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 35 \smallskip This is a the atom which is numbered as: 17 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.6083169 \smallskip The opposed atoms are ( 14 and 19 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -1.98643339 \smallskip y: -4.16316652 \smallskip z: -1.27383339 \smallskip Distance to an atom close to the centrum is = 2.49139643 \smallskip Distance to an atom close to the centrum is = 0.364817649 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 17, 14 and 19 correspond to this centrum. \smallskip Direct connections 17, 6*0 \smallskip Direct connections 24, 20, 16, 4*0 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 35 \smallskip This is a the atom which is numbered as: 19 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.40476179 \smallskip The opposed atoms are ( 21 and 23 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: 0.864099979 \smallskip y: -4.60769987 \smallskip z: -1.22513342 \smallskip Distance to an atom close to the centrum is = 1.39122963 \smallskip Distance to an atom close to the centrum is = 1.37963462 \smallskip Distance to an atom close to the centrum is = 2.96735883 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 36 \smallskip This is a the atom which is numbered as: 19 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.61669922 \smallskip The opposed atoms are ( 14 and 17 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -1.98643315 \smallskip y: -4.16316652 \smallskip z: -1.27383339 \smallskip Distance to an atom close to the centrum is = 2.38011622 \smallskip Distance to an atom close to the centrum is = 2.62361526 \smallskip Distance to an atom close to the centrum is = 0.364817649 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 19, 14 and 17 correspond to this centrum. \smallskip Direct connections 21, 19, 5*0 \smallskip \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 36 \smallskip This is a the atom which is numbered as: 20 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.4291811 \smallskip The opposed atoms are ( 22 and 24 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: 0.873633325 \smallskip y: -4.6218667 \smallskip z: -1.23446667 \smallskip Distance to an atom close to the centrum is = 1.39174283 \smallskip Distance to an atom close to the centrum is = 1.42470038 \smallskip \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 37 \smallskip This is a the atom which is numbered as: 20 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.60256314 \smallskip The opposed atoms are ( 16 and 24 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -0.53640002 \smallskip y: -4.24546671 \smallskip z: -1.29396665 \smallskip Distance to an atom close to the centrum is = 2.46183181 \smallskip Distance to an atom close to the centrum is = 3.787063062E-2 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 20, 16 and 24 correspond to this centrum. \smallskip Direct connections 22, 20, 5*0 \smallskip \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 37 \smallskip This is a the atom which is numbered as: 21 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.43534517 \smallskip The opposed atoms are ( 19 and 23 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: 0.864099979 \smallskip y: -4.60769987 \smallskip z: -1.2251333 \smallskip Distance to an atom close to the centrum is = 1.41609919 \smallskip Distance to an atom close to the centrum is = 1.37963474 \smallskip Direct connections 23, 21, 5*0 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 38 \smallskip This is a the atom which is numbered as: 22 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.40208912 \smallskip The opposed atoms are ( 20 and 24 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: 0.873633325 \smallskip y: -4.6218667 \smallskip z: -1.23446667 \smallskip Distance to an atom close to the centrum is = 1.38488841 \smallskip Distance to an atom close to the centrum is = 1.39174283 \smallskip Direct connections 24, 22, 5*0 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 39 \smallskip This is a the atom which is numbered as: 23 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.43653703 \smallskip The opposed atoms are ( 19 and 21 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: 0.864099979 \smallskip y: -4.60769987 \smallskip z: -1.22513342 \smallskip Distance to an atom close to the centrum is = 1.39122963 \smallskip Distance to an atom close to the centrum is = 1.41609919 \smallskip Direct connections 23, 19, 5*0 \smallskip \smallskip \smallskip This is a potential centrum. Its number is: 40 \smallskip This is a the atom which is numbered as: 24 med avstindet: 2.42 \smallskip 041016 \smallskip The opposed atoms are ( 20 and 22 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: 0.873633325 \smallskip y: -4.6218667 \smallskip z: -1.23446667 \smallskip Distance to an atom close to the centrum is = 1.38488841 \smallskip Distance to an atom close to the centrum is = 1.42470038 \smallskip \smallskip \smallskip Detta ar ett pot centra: 41 \smallskip This is a the atom which is numbered as: 24 The distance betwee \smallskip n the opposed atoms in a triangle is: 2.5520308 \smallskip The opposed atoms are ( 16 and 20 ) \smallskip Theese are the coordinates for this centrum: \smallskip x: -0.53640002 \smallskip y: -4.24546671 \smallskip z: -1.29396665 \smallskip Distance to an atom close to the centrum is = 2.47254992 \smallskip Distance to an atom close to the centrum is = 3.787063062E-2 \smallskip This potential centrum has been erased. Reason: An atom is to clo \smallskip se. The atoms 24, 16 and 20 correspond to this centrum. \smallskip \smallskip \smallskip \smallskip \smallskip \smallskip The centrum is no: 1 \smallskip Theese other centra is counted as close: \smallskip \smallskip 30, 27, 24, 20, 19, 9, 6, 5, 3, 1, 190*0 \smallskip j= 10 \smallskip \smallskip The centrum is no: 2 \smallskip \smallskip fssa andra centra raknas som naraliggande: \smallskip 2823, 13, ~, 2, 195*0 \smallskip \smallskip 3='5 .a \smallskip The centrum is no: 3 \smallskip Theese other centra is counted as close: \smallskip \smallskip 30, 27, 24, 20, 19, 9, 6, 5, 3, 1, 190*0 \smallskip j= 10 \smallskip \smallskip The centrum is no: 4 \smallskip Theese other centra is counted as close: \smallskip \smallskip \smallskip \smallskip \smallskip 18, 4, 198*0 \smallskip j= 2 \smallskip \smallskip The centrum is no: 5 \smallskip Theese other centra is counted as close: \smallskip 30, 24, 20, 19, 6, 5, 3, 1, 192*0 \smallskip j= 8 \smallskip \smallskip The centrum is no: 6 \smallskip Theese other centra is counted as close: \smallskip 30, 24, 20, 19, 9, 6, 5, 3, 1, 191*0 \smallskip j= 9 \smallskip \smallskip The centrum is no: 7 \smallskip Theese other centra is counted as close: \smallskip 21, 7, 198*0 \smallskip \smallskip j= 2 \smallskip The centrum is set to zero \smallskip The centrum is no: 9 \smallskip Theese other centra is counted as close: \smallskip 27, 24, 20, 9, 6, 3, 1, 193*0 \smallskip \smallskip j= 7 \smallskip \smallskip The centrum is no: 10 \smallskip Theese other centra is counted as close: \smallskip 26, 22, 17, 15, 12, 10, 194*0 \smallskip \smallskip j= 6 \smallskip \smallskip The centrum is no: 11 \smallskip Theese other centra is counted as close: \smallskip 11, 199*0 \smallskip \smallskip j= 1 \smallskip The centrum is set to zero \smallskip The centrum is set to zero \smallskip The centrum is no: 14 \smallskip Theese other centra is counted as close: \smallskip 14, 199*0 \smallskip \smallskip j= 1 \smallskip The centrum is set to zero \smallskip The centrum is no: 16 \smallskip Theese other centra is counted as close: \smallskip 16, 199*0 \smallskip \smallskip j= 1 \smallskip The centrum is set to zero \smallskip The centrum is no: 18 \smallskip Theese other centra is counted as close: \smallskip \smallskip \smallskip \smallskip 18, 4, 198*0 \smallskip j= 2 \smallskip \smallskip The centrum is no: 19 \smallskip Theese other centra is counted as close: \smallskip 30, 19, 5, 197*0 \smallskip \smallskip j= 3 \smallskip The centrum is set to zero \smallskip The centrum is no: 21 \smallskip Theese other centra is counted as close: \smallskip 21, 7, 198*0 \smallskip \smallskip j= 2 \smallskip The centrum is set to zero \smallskip The centrum is set to zero \smallskip no llstalld \smallskip \smallskip The centrum is no: 25 \smallskip Theese other centra is counted as close: \smallskip 25, 199*0 \smallskip \smallskip j= 1 \smallskip The centrum is set to zero \smallskip The centrum is set to zero \smallskip The centrum is set to zero \smallskip \smallskip The centrum is no: 29 \smallskip Theese other centra is counted as close: \smallskip 29, 199*0 \smallskip \smallskip j= 1 \smallskip \smallskip The centrum is no: 30 \smallskip Theese other centra is counted as close: \smallskip 30, 19, 5, 197*0 \smallskip \smallskip j= 3 \smallskip \smallskip The centrum is no: 31 \smallskip Theese other centra is counted as close: \smallskip 31, 199*0 \smallskip \smallskip j= 1 \smallskip \smallskip The centrum is no: 32 \smallskip Theese other centra is counted as close: \smallskip 32, 199*0 \smallskip \smallskip j= 1 \smallskip \smallskip The centrum is no: 33 \smallskip Theese other centra is counted as close: \smallskip 33, 199*0 \smallskip \smallskip j= 1 \smallskip \smallskip The centrum is no: 34 \smallskip Theese other centra is counted as close: \smallskip 34, 199*0 \smallskip \smallskip j= 1 \smallskip \smallskip The centrum is no: 35 \smallskip Theese other centra is counted as close: \smallskip 40, 39, 38, 37, 36, 35, 194*0 \smallskip \smallskip j= 6 \smallskip The centrum is set to zero \smallskip The centrum is set to zero \smallskip The centrum is set to zero \smallskip The centrum is set to zero \smallskip The centrum is set to zero \smallskip 5-centra \smallskip -5.82403326, -2.71720028, 1.75309336 \smallskip 3*0.E+0 \smallskip \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip 6-centra \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip -5.53431654, -2.56011128, 2.06319451 \smallskip 0.868866682, -4.61478329, -1.22979999 \smallskip 3*0.E+0 \smallskip \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip 7-centra \smallskip 3*0.E+0 \smallskip -6.68953371, -2.64569998, 2.00192857 \smallskip 3*0.E+0 \smallskip \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip 3*0.E+0 \smallskip Bohr$>$ \smallskip \smallskip \vfill\eject %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \bigskip \def\chapter{10. Appendix B} \def\num{10.} \def\title{Appendix B} {\kapitel} \noindent Appendix B contains the JavaScript program. Results of the the JavaScript program are listed in Sections 10.1 and 10.2 where 10.1 gives a summary of the structural features found for each molecule and 10.2 the results of the similarity comparisons. \vskip 2cm \noindent {\bf 10.1 Feature Tables} \smallskip \noindent This section gives a summary of the structural features found for each molecule. Phenol \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.2 & 1.16 & -0.01 \cr 1 & aromatic 6-ring & 0.673 & 1.161 & 0 \cr 2 & aromatic alcohole & -1.591 & 1.174 & -0.066 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Piperonal \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.81 & 1.47 & 0.01 \cr 1 & aromatic 6-ring & 0.65 & 1.164 & 0 \cr 2 & 5-ring & 2.507 & 2.261 & -0.005 \cr 3 & aldehyde & -2.403 & 0.586 & -0.003 \cr 4 & ether & 3.053 & 1.781 & -0.008 \cr 5 & ether & 2.349 & 2.972 & -0.007 \cr &&&&\cr\noalign{\hrule}}}} \smallskip prazikvantel \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -18.2 & -3.61 & -11.45 \cr 1 & 6-ring & -18.847 & -4.012 & -11.931 \cr 2 & 6-ring & -18.554 & -6.425 & -11.534 \cr 3 & 6-ring & -19.217 & 1.219 & -12.231 \cr 4 & 6-ring & -16.676 & -7.299 & -10.151 \cr 5 & trans & -17.5481 & -6.2156 & -10.5625 \cr 6 & cis & -17.0913 & -8.6145 & -10.3873 \cr 7 & S-chir & -18.401600 & -5.045800 & -11.0356 \cr 8 & R-chir & -15.289600 & -7.091700 & -9.6112 \cr 9 & secondary amide & -18.16 & -2.285 & -11.462 \cr 10 & secondary amide & -19.406 & -5.168 & -12.695 \cr &&&&\cr\noalign{\hrule}}}} \smallskip R-Seudenol \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.73 & 1.26 & -0.17 \cr 1 & 6-ring & 0.697 & 1.237 & -0.206 \cr 2 & cis & -0.533 & 1.13 & -0.897 \cr 3 & R-chir & 1.546 & 0.000 & 0 \cr 4 & alcohole & 1.809 & -0.504 & 0.732 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip R-Sulcatol \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 3.63 & 1.4 & 0.2 \cr 1 & R-chir & 5.769 & 2.702 & 0.108 \cr 2 & medium fat group & 6.015 & 3.429 & 0.169 \cr 3 & alcohole & 6.052 & 2.245 & 0.863 \cr 4 & double bond & 2.2031 & 1.167 & 0 \cr &&&&\cr\noalign{\hrule}}}} \smallskip S-6-Methyl \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 3.98 & 1.6 & 0.15 \cr 1 & R-chir & 2.127 & 1.430 & 0 \cr 2 & ketone & 6.226 & 3.189 & 0.742 \cr 3 & big-fat-group & 6.733 & 2.333 & 0.69 \cr &&&&\cr\noalign{\hrule}}}} \smallskip santene \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.66 & 0.7 & -0.31 \cr 1 & 5-ring & 0.668 & 1.822 & -0.386 \cr 2 & 5-ring & 0.668 & 1.006 & 0.171 \cr 3 & cis & 1.336 & 0 & 0 \cr 4 & S-chir & 1.785 & 1.472 & 0 \cr 5 & R-chir & -0.449 & 1.472 & -0.001 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject simanneal \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -3.56 & -3.16 & 0.8 \cr 1 & 6-ring & -5.5 & -2.506 & 2.123 \cr 2 & aromatic-6-ring & 0.868 & -4.614 & -1.229 \cr 3 & 5-ring & -6.65 & -2.734 & 1.879 \cr 4 & R-chir & -6.247300 & -3.557400 & 2.6663 \cr 5 & S-chir & -6.421200 & -1.554900 & 1.7124 \cr 6 & tertiary-amine & -6.648 & -2.159 & 3.014 \cr 7 & small-fat-group & -8.089 & -2.091 & 3.379 \cr 8 & medium-fat-group & -6.019 & -0.671 & 4.253 \cr 9 & medium-fat-group & -5.135 & -1.533 & 4.472 \cr 10 & esther & -3.207 & -3.562 & 0.637 \cr 11 & alcohole & -2.384 & -4.054 & -3.317 \cr &&&&\cr\noalign{\hrule}}}} \smallskip terfenadin \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 9.88 & -14.11 & 6.86 \cr 1 & 6-ring & 11.88 & -14.821 & 7.226 \cr 2 & aromatic-6-ring & 16.658 & -16.585 & 7.619 \cr 3 & aromatic-6-ring & 14.071 & -15.804 & 11.719 \cr 4 & aromatic-6-ring & 3.849 & -11.568 & 4.337 \cr 5 & S-chir & 5.892300 & -12.669000 & 6.141 \cr 6 & alcohole & 13.531 & -17.119 & 8.641 \cr 7 & tertiary-amine & 10.814 & -14.168 & 6.47 \cr 8 & alcohole & 5.568 & -13.389 & 6.551 \cr 9 & big-fat-group & 1.776 & -10.495 & 2.533 \cr &&&&\cr\noalign{\hrule}}}} \vfill \eject spirodioxaundecane \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -0.23 & 0.31 & 0.01 \cr 1 & 6-ring & 0.771 & 1.093 & -0.565 \cr 2 & 6-ring & -1.199 & -0.546 & 0.584 \cr 3 & ether & -0.209 & 0.955 & -0.765 \cr 4 & ether & -0.693 & -1.004 & -0.149 \cr &&&&\cr\noalign{\hrule}}}} \smallskip tiazotienol \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -5.35 & -5.5 & -2.82 \cr 1 & 5-ring & -7.764 & -4.487 & -3.728 \cr 2 & R-chir & -4.594200 & -6.366800 & -2.9336 \cr 3 & Compl-5-N0-O0-S1 & -2.718 & -8.33 & -3.001 \cr 4 & tertiary-amine & -6.735 & -5.162 & -3.859 \cr 5 & sulfide & -8.225 & -3.818 & -3.193 \cr 6 & big-fat-group & -6.12 & -3.139 & -1.385 \cr 7 & alcohole & -4.077 & -5.677 & -2.72 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip 2-chloro-4,6-diamino-1,3,5-triazine \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.01 & 0.01 & 0.01 \cr 1 & Compl-6-N3-O0-S0 & 0.096 & -0.243 & -0.231 \cr 2 & primary-amine & 2.278 & -0.637 & -0.606 \cr 3 & primary-amine & -1.465 & -1.415 & -1.346 \cr 4 & chlorine & -0.753 & 1.901 & 1.81 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject 2-chloro-4-hydroxy-6-amino-1,3,5-triazine \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -0.08 & -0.01 & 0.01 \cr 1 & aromatic-6-ring & 0.016 & -0.277 & 0.263 \cr 2 & primary-amine & 2.208 & -0.641 & 0.609 \cr 3 & aromatic-alcohole & -1.515 & -1.406 & 1.338 \cr 4 & chlorine & -0.889 & 1.855 & -1.766 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip 2-chloroethanol \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.68 & -0.03 & -0.05 \cr 1 & alcohole & -1.07 & 0.212 & 0.36 \cr 2 & chlorine & 2.360 & -0.138 & -0.233 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip 2-hydroxy-4,6-diamino-1,3,5-triazine \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.08 & -0.24 & -0.23 \cr 1 & Compl-6-N3-O0-S0 & 0.093 & -0.235 & -0.224 \cr 2 & primary-amine & 2.274 & -0.629 & -0.599 \cr 3 & primary-amine & -1.469 & -1.407 & -1.339 \cr 4 & aromatic-alcohole & -0.567 & 1.273 & 1.212 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject 2-hydroxyglutarate \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.07 & 0.28 & -0.43 \cr 1 & R-chir & 1.209 & -0.255 & -0.713 \cr 2 & carbonyl-acid & 2.704 & 1.012 & -0.809 \cr 3 & carbonyl-acid & -2.932 & 0.546 & -0.227 \cr 4 & alcohole & 1.378 & -0.81 & -0.048 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip 4-Methylheptan-3-ol \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 3.19 & 1.83 & 0.01 \cr 1 & R-chir & 3.614 & 1.479 & 0.256 \cr 2 & big-fat-group & 1.21 & 0.482 & 0 \cr 3 & alcohole & 1.856 & 1.859 & -0.798 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip Amphetamine \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -0.88 & 1.1 & -0.59 \cr 1 & aromatic-6-ring & 0.669 & 1.16 & -0.001 \cr 2 & S-chir & -2.712 & 1.396 & -1.465 \cr 3 & medium-fat-group & -3.483 & 1.403 & -1.475 \cr 4 & primary-amine & -2.36 & 0.67 & -1.994 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject ar0016 \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -0.43 & 1.14 & 0.01 \cr 1 & aromatic-6-ring & 0.696 & 1.163 & 0 \cr 2 & ketone & -2.324 & 1.92 & 0 \cr 3 & big-fat-group & -2.491 & 1.337 & 0 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip atrazine \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -0.36 & -0.3 & -0.15 \cr 1 & medium-fat-group & 3.665 & -1.88 & -1.789 \cr 2 & Compl-6-N3-O0-S0 & -0.095 & -0.241 & -0.229 \cr 3 & medium-fat-group & -4.484 & -0.187 & -0.178 \cr 4 & medium-fat-group & -3.708 & -0.074 & 0.789 \cr 5 & chlorine & 0.754 & 1.904 & 1.812 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip Benzylalcohol \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -0.23 & 1.16 & -0.2 \cr 1 & aromatic-6-ring & 0.67 & 1.16 & 0 \cr 2 & alcohole & -2.575 & 1.198 & -0.854 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Benzylalcohol \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -0.23 & 1.16 & -0.2 \cr 1 & aromatic-6-ring & 0.67 & 1.16 & 0 \cr 2 & alcohole & -2.575 & 1.198 & -0.854 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip Bensatropin \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 4.36 & -1.06 & -0.09 \cr 1 & aromatic-6-ring & 6.364 & -2.242 & 2.176 \cr 2 & aromatic-6-ring & 3.129 & -4.562 & 0.045 \cr 3 & 6-ring & 4.078 & 1.625 & -0.997 \cr 4 & S-chir & 5.077000 & 2.036000 & -1.9504 \cr 5 & R-chir & 2.788600 & 1.827800 & -1.6097 \cr 6 & small-fat-group & 3.636 & 4.127 & -2.248 \cr 7 & tertiary-amine & 3.845 & 2.708 & -1.846 \cr 8 & ether & 4.166 & -0.717 & 0 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip Benzaldehyde \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -0.82 & 1.72 & 0.01 \cr 1 & aromatic-6-ring & -1.336 & 2.328 & 0 \cr 2 & aldehyde & 0.657 & -0.063 & 0 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Benzoic acid \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -0.43 & 1.21 & -0.01 \cr 1 & aromatic-6-ring & 0.682 & 1.162 & 0 \cr 2 & carbonyl-acid & -2.533 & 1.32 & -0.044 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip $\beta$-D-Gal \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.75 & 0.9 & 0.68 \cr 1 & 6-ring & 0.756 & 1.088 & 0.615 \cr 2 & R-chir & 0.000 & 0.000 & 0 \cr 3 & R-chir & 1.554 & 0.000 & 0 \cr 4 & S-chir & 2.047 & 1.457 & 0 \cr 5 & R-chir & 1.477 & 2.202 & 1.208 \cr 6 & S-chir & -0.041 & 2.129 & 1.258 \cr 7 & ether & -0.211 & 0.935 & 0.867 \cr 8 & alcohole & -1.456 & -1.409 & -0.073 \cr 9 & alcohole & 1.865 & -0.472 & 0.736 \cr 10 & alcohole & 2.966 & 1.44 & -0.044 \cr 11 & alcohole & 1.743 & 3.079 & 1.157 \cr 12 & alcohole & -0.336 & 2.612 & 1.948 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Budesonid \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 5.4 & -6.31 & -6.28 \cr 1 & 6-ring & 5.903 & -5.956 & -6.935 \cr 2 & 6-ring & 4.686 & -3.902 & -7.732 \cr 3 & 6-ring & 5.657 & -2.604 & -9.652 \cr 4 & cis & 4.6298 & -2.7535 & -8.6818 \cr 5 & cis & 6.7984 & -3.4369 & -9.7418 \cr 6 & R-chir & 4.762800 & -5.071600 & -6.7167 \cr 7 & S-chir & 4.553400 & -6.619500 & -6.8127 \cr 8 & R-chir & 5.549000 & -8.133000 & -5.1397 \cr 9 & S-allcarb & 5.844300 & -7.445300 & -6.5061 \cr 10 & R-allcarb & 5.583400 & -3.911500 & -8.9539 \cr 11 & S-chir & 7.178900 & -5.527700 & -7.5954 \cr 12 & R-chir & 5.971900 & -4.536000 & -7.5669 \cr 13 & R-chir & 4.588100 & -7.699300 & -3.0582 \cr 14 & ketone & 5.463 & -1.048 & -11.066 \cr 15 & ether & 4.079 & -8.274 & -3.987 \cr 16 & ether & 5.256 & -7.637 & -4.071 \cr 17 & big-fat-group & 4.724 & -8.727 & -1.378 \cr 18 & ketone & 7.144 & -9.091 & -4.549 \cr 19 & alcohole & 7.971 & -5.12 & -7.541 \cr 20 & alcohole & 5.433 & -10.915 & -4.343 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip Bupivakain \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 1.56 & -2.52 & -2.71 \cr 1 & 6-ring & 2.598 & -1.476 & -5.174 \cr 2 & aromatic-6-ring & 1.212 & -5.496 & -0.189 \cr 3 & S-chir & 2.244100 & -2.064800 & -3.8408 \cr 4 & tertiary-amine & 1.501 & -0.9 & -4.427 \cr 5 & medium-fat-group & 1.212 & -6.239 & -2.226 \cr 6 & medium-fat-group & 1.599 & -3.388 & 0.146 \cr 7 & big-fat-group & 0.663 & 1.213 & -3.031 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip Coniine \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.05 & 0.09 & -0.05 \cr 1 & 6-ring & 0.917 & 1.185 & -0.329 \cr 2 & R-chir & 0.1107 & 0.0934 & 0.277 \cr 3 & big-fat-group & -1.146 & -1.455 & 0.394 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip D-3-hydroxyproline \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.01 & 0.02 & 0.5 \cr 1 & 5-ring & -0.941 & 0.408 & 0.287 \cr 2 & S-chir & -0.527 & -0.756 & -0.122 \cr 3 & R-chir & 0.324 & 0.420 & 0.393 \cr 4 & alcohole & -0.175 & -1.162 & -0.821 \cr 5 & carbonyl-acid & 1.781 & -0.196 & 1.554 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip Disulfiram \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 1.02 & 0.91 & -0.86 \cr 1 & electronegative-complex & 1.024 & 0.819 & -0.769 \cr 2 & medium-fat-group & 5.382 & 1.903 & 1.634 \cr 3 & medium-fat-group & 5.295 & 2.888 & -1.125 \cr 4 & medium-fat-group & -3.334 & -1.51 & -2.003 \cr 5 & medium-fat-group & -3.247 & 1.306 & -2.81 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject Dopamine \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 1.4 & 1.63 & 0.06 \cr 1 & aromatic-6-ring & 0.674 & 1.159 & -0.001 \cr 2 & aromatic-alcohole & -1.592 & 1.187 & -0.063 \cr 3 & aromatic-alcohole & -0.455 & 3.116 & -0.072 \cr 4 & primary-amine & 5.177 & 2.241 & 0.442 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip D-tartarate \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -0.21 & 0.28 & 0.84 \cr 1 & R-chir & -0.888 & -0.089 & 1.081 \cr 2 & alcohole & 0.571 & 1.105 & 0.287 \cr 3 & carbonyl-acid & 1.877 & -0.194 & 1.792 \cr 4 & carbonyl-acid & -2.412 & 0.909 & 0.352 \cr 5 & alcohole & -0.789 & -0.813 & 0.587 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip Epinaphrine \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 2.04 & 1.29 & -0.13 \cr 1 & aromatic-6-ring & 0.676 & 1.16 & -0.003 \cr 2 & R-chir & 3.570 & 1.074 & 0.01 \cr 3 & aromatic-alcohole & -1.591 & 1.154 & -0.068 \cr 4 & aromatic-alcohole & -0.472 & -0.79 & 0.07 \cr 5 & small-fat-group & 6.47 & 3.6 & -0.217 \cr 6 & alcohole & 3.812 & 0.603 & -0.75 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject exo-Brevicomin \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 2.68 & 1.82 & 1.06 \cr 1 & 6-ring & 3.719 & 2.478 & 1.131 \cr 2 & S-chir & 2.802 & 2.163 & 2.161 \cr 3 & big-fat-group & 1.199 & 0.484 & 0 \cr 4 & ether & 3.439 & 1.575 & 1.305 \cr 5 & ether & 2.096 & 1.935 & 1.152 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip Flumazenil \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 2.74 & 3.59 & 5.57 \cr 1 & aromatic-6-ring & 2.919 & 3.958 & 8.751 \cr 2 & 7-ring & 3.279 & 3.569 & 6.232 \cr 3 & secondary-amide & 4.789 & 3.06 & 5.742 \cr 4 & esther & 1.217 & 3.702 & 1.875 \cr 5 & medium-fat-group & 2.298 & 3.879 & -0.023 \cr 6 & small-fat-group & 5.463 & 2.773 & 4.369 \cr 7 & fluorine & 3.974800 & 4.547200 & 11.196 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip Frontalin \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 1.18 & 0.34 & -1.08 \cr 1 & 6-ring & 1.549 & 0.789 & -1.184 \cr 2 & 7-ring & 1.008 & 0.798 & -1.03 \cr 3 & S-chir & 0.897 & 0.108 & -2.213 \cr 4 & ether & 1.474 & -0.214 & -1.192 \cr 5 & ether & 0.117 & 0.127 & -1.236 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip Fysostigmin \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -0.71 & -0.82 & -1.98 \cr 1 & aromatic-6-ring & -1.283 & -1.554 & -2.121 \cr 2 & 5-ring & 0.652 & -0.845 & -1.444 \cr 3 & 5-ring & 1.631 & 0.662 & -0.669 \cr 4 & R-chir & 1.649200 & -0.567200 & -0.7336 \cr 5 & S-allcarb & 0.683900 & 0.422900 & -1.437 \cr 6 & electronegative-complex & -4.488 & -1.341 & -3.467 \cr 7 & tertiary-amine & 1.334 & -1.768 & -1.402 \cr 8 & small-fat-group & -6.601 & -1.735 & -2.904 \cr 9 & tertiary-amine & 2.71 & 0.281 & -0.393 \cr 10 & small-fat-group & 2.266 & -2.932 & -1.536 \cr 11 & small-fat-group & 4.081 & -0.183 & -0.045 \cr &&&&\cr\noalign{\hrule}}}} \smallskip Ibuprofen \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.52 & 1.12 & -0.09 \cr 1 & aromatic-6-ring & 0.666 & 1.168 & 0.004 \cr 2 & S-chir & -2.232 & 1.083 & -0.057 \cr 3 & big-fat-group & 3.726 & 1.303 & -1.117 \cr 4 & carbonyl-acid & -2.791 & 0.203 & 1.735 \cr &&&&\cr\noalign{\hrule}}}} \smallskip Karbamazepin \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -10.13 & -5.29 & -3.06 \cr 1 & aromatic-6-ring & -12.184 & -6.727 & -3.078 \cr 2 & anti-aromatic-7-ring & -9.939 & -5.756 & -3.871 \cr 3 & aromatic-6-ring & -7.75 & -4.423 & -3.458 \cr 4 & electronegative-complex & -10.626 & -4.318 & -1.992 \cr &&&&\cr\noalign{\hrule}}}} \smallskip Isopropylammelide \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.1 & -0.47 & -0.28 \cr 1 & Compl-6-N3-O0-S0 & 1.211 & -0.526 & -0.5 \cr 2 & aromatic-alcohole & 1.953 & 0.964 & 0.917 \cr 3 & medium-fat-group & -3.17 & -0.348 & -0.331 \cr 4 & medium-fat-group & -2.365 & -0.257 & 0.615 \cr 5 & aromatic-alcohole & 2.712 & -1.677 & -1.596 \cr &&&&\cr\noalign{\hrule}}}} \smallskip Cocaine \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -0.69 & 5.49 & -1.31 \cr 1 & aromatic-6-ring & 3.037 & 3.656 & -1.757 \cr 2 & 6-ring & -2.899 & 5.918 & -0.645 \cr 3 & 5-ring & -3.825 & 5.715 & -1.426 \cr 4 & R-chir & -3.998000 & 4.999000 & -0.4218 \cr 5 & S-chir & -1.427400 & 5.593400 & -0.4265 \cr 6 & S-chir & -3.353600 & 6.847400 & -1.6657 \cr 7 & tertiary-amine & -4.197 & 6.372 & -0.654 \cr 8 & esther & -0.398 & 4.44 & -0.618 \cr 9 & small-fat-group & -5.359 & 7.157 & -0.116 \cr 10 & esther & -0.211 & 7.996 & -2.006 \cr 11 & small-fat-group & 1.308 & 8.279 & -1.747 \cr &&&&\cr\noalign{\hrule}}}} \smallskip S-Sulcatol \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 3.63 & 1.42 & -0.12 \cr 1 & medium-fat-group & 6.026 & 3.42 & 0.068 \cr 2 & alcohole & 6.055 & 2.319 & -0.75 \cr 3 & double-bond & 2.2061 & 1.165 & 0 \cr &&&&\cr\noalign{\hrule}}}} \smallskip Benzocaine \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 2.19 & 0.9 & 0.01 \cr 1 & aromatic-6-ring & 0.638 & 1.212 & 0 \cr 2 & primary-amine & -1.6 & 1.154 & 0 \cr 3 & esther & 4.224 & 1.025 & -0.009 \cr 4 & medium-fat-group & 5.951 & -0.362 & -0.035 \cr &&&&\cr\noalign{\hrule}}}} \smallskip $\alpha$ d-Galactase \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.73 & 0.89 & 0.46 \cr 1 & 6-ring & 0.755 & 1.081 & 0.613 \cr 2 & R-chir & 0.000 & 0.000 & 0 \cr 3 & R-chir & 1.544 & 0.000 & 0 \cr 4 & R-chir & 2.045 & 1.461 & 0 \cr 5 & S-chir & 1.492 & 2.184 & 1.242 \cr 6 & S-chir & -0.046 & 2.133 & 1.217 \cr 7 & ether & -0.215 & 0.923 & 0.854 \cr 8 & alcohole & -1.465 & -1.388 & -0.116 \cr 9 & alcohole & 1.853 & -0.478 & 0.732 \cr 10 & alcohole & 2.968 & 1.44 & -0.033 \cr 11 & alcohole & 1.745 & 3.072 & 1.185 \cr 12 & alcohole & -0.415 & 2.539 & 0.475 \cr &&&&\cr\noalign{\hrule}}}} \smallskip 2,4-Dihydroxy-6-amino-1,3,5-triazine \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.09 & -0.15 & 0.41 \cr 1 & Compl-6-N3-O0-S0 & 0.052 & -0.149 & 0.404 \cr 2 & aromatic-alcohole & -1.479 & -1.374 & 1.368 \cr 3 & aromatic-alcohole & -0.64 & 1.345 & -1.032 \cr &&&&\cr\noalign{\hrule}}}} \smallskip Tyrosine \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 3.57 & 0.27 & -0.83 \cr 1 & aromatic-6-ring & 4.904 & -0.309 & -1.339 \cr 2 & R-chir & 1.521 & 0.000 & 0 \cr 3 & primary-amine & 0.56 & -0.032 & -0.057 \cr 4 & carbonyl-acid & 2.226 & 1.924 & -0.189 \cr 5 & aromatic-alcohole & 7.129 & 0.116 & -1.326 \cr &&&&\cr\noalign{\hrule}}}} \smallskip Linoleate \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.4 & -0.05 & -0.05 \cr 1 & cis & -1.694 & -2.546 & -2.422 \cr 2 & cis & -4.971 & -1.262 & -1.201 \cr 3 & carbonyl-acid & 8.731 & 1.072 & 1.019 \cr &&&&\cr\noalign{\hrule}}}} \smallskip Lofepramin \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -7.43 & -1.35 & -4.38 \cr 1 & aromatic-6-ring & -2.592 & -6.219 & -3.045 \cr 2 & aromatic-6-ring & -11.605 & -0.094 & -7.012 \cr 3 & 7-ring & -10.634 & 1.876 & -5.498 \cr 4 & aromatic-6-ring & -9.161 & 2.717 & -3.423 \cr 5 & tertiary-amine & -9.855 & 0.485 & -4.95 \cr 6 & tertiary-amine & -5.784 & -2.434 & -3.333 \cr 7 & ketone & -4.958 & -4.426 & -4.518 \cr 8 & medium-fat-group & -0.769 & -7.464 & -2.445 \cr 9 & small-fat-group & -4.657 & -1.645 & -2.887 \cr &&&&\cr\noalign{\hrule}}}} \smallskip \vfill \eject Losartan \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -0.69 & -4.87 & 2.17 \cr 1 & aromatic-6-ring & -1.709 & -5.579 & 2.151 \cr 2 & aromatic-6-ring & -4.165 & -6.068 & -1.356 \cr 3 & Compl-5-N2-O0-S0 & 0.424 & -3.169 & 5.902 \cr 4 & alcohole & -0.448 & -5.525 & 7.76 \cr 5 & medium-fat-group & 0.393 & -2.176 & 7.73 \cr 6 & alcohole & 4.023 & -1.602 & 2.12 \cr 7 & Compl-5-N4-O0-S0-NH & -0.312 & -6.991 & -2.052 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip Maprotilin \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -5.61 & -1.31 & 0.03 \cr 1 & aromatic-6-ring & -6.259 & 0.938 & -0.741 \cr 2 & aromatic-6-ring & -8.092 & -3.142 & -0.472 \cr 3 & 6-ring & -6.995 & -1.521 & 0.954 \cr 4 & 6-ring & -6.667 & -0.791 & 0.904 \cr 5 & carbon4 & -5.681300 & -1.702400 & 0.4209 \cr 6 & small-fat-group & 0.728 & -1.733 & 0.105 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip m-Cresol \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.47 & 0.79 & -0.01 \cr 1 & aromatic-6-ring & 0.667 & 1.162 & -0.004 \cr 2 & aromatic-alcohole & -1.596 & 1.151 & -0.074 \cr 3 & medium-fat-group & 1.727 & -0.665 & 0.006 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip Meklozin \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -3.32 & 1.68 & -0.62 \cr 1 & 6-ring & -2.309 & 0.625 & -0.216 \cr 2 & aromatic-6-ring & -1.562 & 5.987 & 0.316 \cr 3 & aromatic-6-ring & -1.77 & -3.499 & -3.297 \cr 4 & aromatic-6-ring & -5.8 & 4.085 & 0.682 \cr 5 & R-chir & -2.954100 & 3.363200 & 0.7622 \cr 6 & tertiary-amine & -2.604 & 2.033 & 0.096 \cr 7 & tertiary-amine & -2.045 & -0.805 & -0.402 \cr 8 & medium-fat-group & -3.532 & -4.532 & -4.018 \cr 9 & chlorine & -8.721700 & 5.266400 & 0.6066 \cr \noalign{\hrule}}}} Mescaline \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.61 & 1.08 & 0.09 \cr 1 & aromatic-6-ring & 0.67 & 1.161 & 0.007 \cr 2 & ether & -1.873 & 1.117 & -0.386 \cr 3 & small-fat-group & -2.684 & 1.016 & -1.362 \cr 4 & ether & -0.593 & -1.048 & 0.407 \cr 5 & small-fat-group & -0.979 & -1.765 & 1.385 \cr 6 & ether & 1.931 & -1.04 & -0.434 \cr 7 & small-fat-group & 2.317 & -1.732 & -1.431 \cr 8 & primary-amine & 2.765 & 4.98 & 1.392 \cr \noalign{\hrule}}}} myo-Inositol \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -0.04 & 0.18 & -0.03 \cr 1 & alcohole & -2.197 & 0.218 & 0.67 \cr 2 & alcohole & 1.657 & 1.192 & 1.075 \cr 3 & alcohole & -0.556 & 1.513 & 1.65 \cr 4 & alcohole & -1.657 & -1.192 & -1.075 \cr 5 & alcohole & 0.253 & -0.212 & -1.903 \cr 6 & alcohole & 2.197 & -0.218 & -0.67 \cr \noalign{\hrule}}}} Metadon \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -6.04 & -5.81 & -0.52 \cr 1 & aromatic-6-ring & -7.003 & -4.655 & 1.814 \cr 2 & aromatic-6-ring & -6.461 & -3.343 & -2.918 \cr 3 & carbon4 & -6.119400 & -5.528800 & -0.8984 \cr 4 & S-chir & -4.236400 & -7.508800 & -0.7398 \cr 5 & tertiary-amine & -4.212 & -8.1 & 0.612 \cr 6 & small-fat-group & -4.456 & -9.518 & 0.789 \cr 7 & medium-fat-group & -3.513 & -7.645 & -0.998 \cr 8 & ketone & -7.313 & -6.681 & -2.001 \cr 9 & big-fat-group & -7.437 & -7.491 & -1.424 \cr &&&&\cr\noalign{\hrule}}}} Morphine \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -7.35 & -9.57 & 0.27 \cr 1 & 11-ring & -7.925 & -10.499 & 0.223 \cr 2 & 6-ring & -7.856 & -7.973 & 0.377 \cr 3 & 6-ring & -5.873 & -8.752 & 0.033 \cr 4 & 8-ring & -8.353 & -8.645 & 0.38 \cr 5 & 5-ring & -6.712 & -10.474 & 0.748 \cr 6 & 6-ring & -8.285 & -9.307 & -0.136 \cr 7 & 13-ring & -8.022 & -9.908 & 0.485 \cr 8 & 13-ring & -7.34 & -10.084 & 0.068 \cr 9 & aromatic-6-ring & -8.497 & -11.617 & 0.405 \cr 10 & cis & -6.0064 & -7.7208 & -0.9672 \cr 11 & R-chir & -5.7108 & -9.8921 & 1.0833 \cr 12 & R-chir & -4.4847 & -9.1148 & 0.5205 \cr 13 & S-chir & -7.1738 & -8.6339 & -0.7289 \cr 14 & carbon4 & -7.0580 & -9.1978 & 0.7043 \cr 15 & R-chir & -8.6251 & -8.0590 & -0.8405 \cr 16 & small-fat-group & -9.645 & -5.773 & -0.311 \cr 17 & aromatic-alcohole & -7.27 & -13.489 & 0.858 \cr 18 & ether & -6.159 & -10.959 & 0.843 \cr 19 & alcohole & -3.91 & -9.654 & 0.109 \cr 20 & tertiary-amine & -8.733 & -6.886 & 0.045 \cr &&&&\cr\noalign{\hrule}}}} \vfill \eject Nicotine \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -0.25 & 0.24 & 0.14 \cr 1 & 5-ring & 0.887 & -1.407 & 0.058 \cr 2 & S-chir & 0.2449 & -0.4885 & 0.595 \cr 3 & Compl-6-N1-O0-S0 & -1.273 & 2.038 & 0.629 \cr 4 & tertiary-amine & -0.061 & -1.413 & -0.424 \cr 5 & small-fat-group & -0.862 & -1.046 & -1.599 \cr &&&&\cr\noalign{\hrule}}}} \smallskip Nicotine2 \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -0.26 & 0.24 & 0.13 \cr 1 & 5-ring & 0.844 & -1.397 & 0.063 \cr 2 & S-chir & 0.2183 & -0.4785 & 0.632 \cr 3 & Compl-6-N1-O0-S0 & -1.308 & 2.052 & 0.616 \cr 4 & tertiary-amine & -0.065 & -1.433 & -0.358 \cr 5 & small-fat-group & -0.702 & -1.106 & -1.631 \cr &&&&\cr\noalign{\hrule}}}} \smallskip Oxotremorin \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -3.37 & -1.01 & -0.53 \cr 1 & 5-ring & -0.232 & -2.76 & 0.187 \cr 2 & 5-ring & -6.355 & -0.505 & -1.484 \cr 3 & secondary-amide & -6.028 & 0.273 & -0.61 \cr 4 & tertiary-amine & -0.493 & -1.652 & -0.038 \cr 5 & triple-bond & -2.1386 & 0.147 & -0.428 \cr &&&&\cr\noalign{\hrule}}}} \vfill \eject Noskapin \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & -14.66 & 0.54 & -1.99 \cr 1 & aromatic-6-ring & -13.463 & 2.975 & -1.503 \cr 2 & 6-ring & -14.719 & -2.511 & -2.803 \cr 3 & 5-ring & -12.744 & 0.879 & -1.491 \cr 4 & 5-ring & -19.107 & -1.29 & -3.009 \cr 5 & aromatic-6-ring & -17.054 & -1.782 & -2.962 \cr 6 & S-chir & -14.231600 & -1.227900 & -2.1092 \cr 7 & S-chir & -13.418000 & 0.119200 & -2.2753 \cr 8 & ether & -19.455 & -1.854 & -3.307 \cr 9 & ether & -19.161 & -0.645 & -2.689 \cr 10 & tertiary-amine & -13.351 & -2.37 & -2.558 \cr 11 & esther & -12.006 & 0.368 & -1.064 \cr 12 & ether & -13.252 & 5.58 & -1.082 \cr 13 & small-fat-group & -13.508 & 6.753 & -1.51 \cr 14 & ether & -11.23 & 3.804 & -0.442 \cr 15 & small-fat-group & -10.18 & 4.397 & -0.749 \cr 16 & ether & -16.873 & 0.562 & -1.754 \cr 17 & small-fat-group & -17.518 & 1.595 & -1.364 \cr 18 & small-fat-group & -11.886 & -2.303 & -2.809 \cr &&&&\cr\noalign{\hrule}}}} \vfill\bigskip Pentachlorophenol \smallskip \leavevmode \vbox{\hsize=0.75\hsize \bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule}&&&& \cr No. & feature & x & y & z \cr &&&& \cr \noalign{\hrule} &&&& \cr 0 & masspoint & 0.87 & 1.16 & 0.01 \cr 1 & aromatic-6-ring & 0.67 & 1.161 & 0 \cr 2 & aromatic-alcohole & -1.593 & 1.16 & -0.066 \cr 3 & chlorine & -0.887 & -1.520 & -0.001 \cr 4 & chlorine & 2.222 & -1.525 & 0 \cr 5 & chlorine & 3.771 & 1.162 & 0 \cr 6 & chlorine & 2.220 & 3.848 & 0 \cr 7 & chlorine & -0.888 & 3.842 & 0.001 \cr &&&&\cr\noalign{\hrule}}}} \vfill\eject %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \noindent {\bf 10.2 Similarity Tables} \smallskip The following tables compare always two molecules (molecule 1 and molecule 2) with regard to their common structural features. As described in the text, the structural features are also given in pairs (feature 1 and feature 2) witrh regard to the distance they have from the center of mass (dist1 and dist2) and with regard to the angle the two distances enclose. For each such feature pair, that bit of the bit-string is calculated, which is set to 1. The length of the bit-string is given by the number of structural features ng, the number of distance intervalls nd, and the number of angle intervalss nang: $$ length = ng1 \times ng2 \times nd1 \times nd2 \times nang = 12 \times 12 \times 3\times 3\times 3 = 3888 $$ In each of the following tables a given structural feature combination appearing in both molecules is first analyzed for molecule 1 and then for molecule 2. As a result, the bitstring is built up which has encoded the similarity of the two molecules. \bigskip Molecule 1 = alpha-d-galactase Molecule 2 = beta-D-Gal 18 \leavevmode \smallskip \smallskip %\vbox{\hsize=0.75\hsize %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 12.35 & 0.52 & 1.45 & 33 & 27 \cr 15 & 1 & 15.92 & 0.57 & 1.47 & 33 & 27 \cr 15 & 1 & 18.23 & 0.79 & 1.48 & 33 & 27 \cr 15 & 2 & 10.59 & 0.86 & 1.45 & 33 & 27 \cr 15 & 2 & 14.76 & 0.64 & 1.46 & 33 & 27 \cr 15 & 2 & 14.79 & 0.66 & 1.48 & 33 & 27 \cr 25 & 1 & 28.44 & 0.26 & 2.92 & 34 & 33 \cr 25 & 1 & 38.89 & 0.23 & 2.93 & 34 & 33 \cr 25 & 2 & 57.07 & 0.17 & 2.94 & 34 & 33 \cr 27 & 1 & 6.38 & 0.96 & 1.47 & 34 & 27 \cr 27 & 1 & 9.84 & 0.93 & 1.45 & 34 & 27 \cr 27 & 2 & 11.6 & 0.85 & 1.46 & 34 & 27 \cr 27 & 2 & 12.58 & 0.84 & 1.48 & 34 & 27 \cr 85 & 1 & 46.25 & 0.36 & 2.48 & 18 & 33 \cr 85 & 2 & 61.94 & 0.77 & 2.14 & 18 & 33 \cr 86 & 1 & 57.38 & 1.22 & 1.27 & 18 & 34 \cr 86 & 1 & 61.8 & 0.89 & 2.16 & 18 & 34 \cr 86 & 2 & 44.03 & 0.42 & 2.47 & 18 & 34 \cr 86 & 2 & 58.68 & 1.15 & 1.27 & 18 & 34 \cr 87 & 1 & 26.67 & 0.55 & 1.01 & 18 & 27 \cr 87 & 2 & 22.93 & 0.49 & 1.01 & 18 & 27 \cr 97 & 1 & 10.9 & 2.22 & 2.02 & 20 & 33 \cr 97 & 1 & 22.28 & 1.92 & 0.92 & 20 & 33 \cr 97 & 1 & 53.35 & 1.61 & 2.03 & 20 & 33 \cr 97 & 1 & 56.13 & 1.49 & 0.93 & 20 & 33 \cr 97 & 1 & 56.37 & 1.81 & 2.02 & 20 & 33 \cr 97 & 2 & 16.44 & 2.3 & 2.03 & 20 & 33 \cr 97 & 2 & 20.01 & 2.01 & 0.92 & 20 & 33 \cr 97 & 2 & 55.7 & 1.67 & 2.02 & 20 & 33 \cr 98 & 1 & 26.96 & 2.09 & 0.93 & 20 & 34 \cr 98 & 1 & 61.6 & 1.87 & 2.02 & 20 & 34 \cr 98 & 2 & 22.77 & 1.97 & 0.89 & 20 & 34 \cr 98 & 2 & 25.5 & 1.97 & 0.92 & 20 & 34 \cr 98 & 2 & 60.86 & 1.79 & 2.02 & 20 & 34 \cr 98 & 2 & 61.13 & 1.79 & 2.02 & 20 & 34 \cr 99 & 1 & 11.41 & 1.08 & 1.87 & 20 & 27 \cr 99 & 1 & 11.79 & 1.2 & 2.33 & 20 & 27 \cr 99 & 1 & 14.15 & 0.85 & 1.91 & 20 & 27 \cr 99 & 1 & 5.05 & 1.37 & 2.3 & 20 & 27 \cr 99 & 2 & 5.73 & 1.3 & 2.29 & 20 & 27 \cr 99 & 2 & 8.32 & 1.25 & 2.3 & 20 & 27 \cr 99 & 2 & 8.93 & 0.82 & 1.92 & 20 & 27 \cr 99 & 2 & 8.95 & 1.23 & 2.33 & 20 & 27 \cr 103 & 1 & 30.87 & 1.93 & 2.8 & 20 & 18 \cr 103 & 1 & 43.55 & 1.24 & 2.93 & 20 & 18 \cr 103 & 1 & 48.92 & 1.36 & 1.67 & 20 & 18 \cr 103 & 1 & 54.96 & 0.75 & 2.5 & 20 & 18 \cr 103 & 2 & 27.88 & 1.97 & 2.82 & 20 & 18 \cr 103 & 2 & 38.92 & 1.53 & 2 & 20 & 18 \cr 103 & 2 & 42.08 & 1.16 & 2.92 & 20 & 18 \cr 103 & 2 & 50.84 & 0.68 & 2.51 & 20 & 18 \cr 169 & 1 & 28.44 & 0.26 & 2.92 & 34 & 33 \cr 169 & 1 & 38.89 & 0.23 & 2.93 & 34 & 33 \cr 169 & 2 & 57.07 & 0.17 & 2.94 & 34 & 33 \cr 229 & 1 & 46.25 & 0.36 & 2.48 & 18 & 33 \cr 229 & 2 & 61.94 & 0.77 & 2.14 & 18 & 33 \cr 230 & 1 & 61.8 & 0.89 & 2.16 & 18 & 34 \cr 230 & 2 & 44.03 & 0.42 & 2.47 & 18 & 34 \cr 241 & 1 & 10.9 & 2.22 & 2.02 & 20 & 33 \cr 241 & 1 & 18.07 & 0.67 & 3.73 & 20 & 33 \cr 241 & 1 & 35.11 & 1.09 & 4.52 & 20 & 33 \cr 241 & 1 & 39.12 & 0.47 & 3.24 & 20 & 33 \cr 241 & 1 & 43.53 & 1.8 & 3.32 & 20 & 33 \cr 241 & 1 & 47.89 & 0.91 & 3.3 & 20 & 33 \cr 241 & 1 & 51.3 & 1.13 & 3.3 & 20 & 33 \cr 241 & 1 & 53.35 & 1.61 & 2.03 & 20 & 33 \cr 241 & 1 & 56.37 & 1.81 & 2.02 & 20 & 33 \cr 241 & 2 & 14.42 & 0.52 & 3.77 & 20 & 33 \cr 241 & 2 & 16.44 & 2.3 & 2.03 & 20 & 33 \cr 241 & 2 & 18.28 & 0.9 & 4.83 & 20 & 33 \cr 241 & 2 & 32.72 & 0.66 & 3.72 & 20 & 33 \cr 241 & 2 & 45.31 & 1.89 & 3.32 & 20 & 33 \cr 241 & 2 & 55.08 & 1.03 & 3.3 & 20 & 33 \cr 241 & 2 & 55.48 & 1.05 & 3.28 & 20 & 33 \cr 241 & 2 & 55.7 & 1.67 & 2.02 & 20 & 33 \cr 241 & 2 & 56.36 & 1.11 & 3.29 & 20 & 33 \cr 242 & 1 & 27.94 & 0.88 & 4.83 & 20 & 34 \cr 242 & 1 & 53.07 & 1.58 & 4.02 & 20 & 34 \cr 242 & 1 & 61.6 & 1.87 & 2.02 & 20 & 34 \cr 242 & 2 & 41.18 & 1.22 & 4.53 & 20 & 34 \cr 242 & 2 & 49.9 & 1.6 & 4.04 & 20 & 34 \cr 242 & 2 & 60.86 & 1.79 & 2.02 & 20 & 34 \cr 242 & 2 & 61.13 & 1.79 & 2.02 & 20 & 34 \cr 243 & 1 & 11.41 & 1.08 & 1.87 & 20 & 27 \cr 243 & 1 & 11.79 & 1.2 & 2.33 & 20 & 27 \cr 243 & 1 & 14.15 & 0.85 & 1.91 & 20 & 27 \cr 243 & 1 & 5.05 & 1.37 & 2.3 & 20 & 27 \cr 243 & 1 & 6 & 1.52 & 3.4 & 20 & 27 \cr 243 & 2 & 5.51 & 1.58 & 3.41 & 20 & 27 \cr 243 & 2 & 5.73 & 1.3 & 2.29 & 20 & 27 \cr 243 & 2 & 8.32 & 1.25 & 2.3 & 20 & 27 \cr 243 & 2 & 8.93 & 0.82 & 1.92 & 20 & 27 \cr 243 & 2 & 8.95 & 1.23 & 2.33 & 20 & 27 \cr 247 & 1 & 18.68 & 0.71 & 3.34 & 20 & 18 \cr 247 & 1 & 30.87 & 1.93 & 2.8 & 20 & 18 \cr 247 & 1 & 43.55 & 1.24 & 2.93 & 20 & 18 \cr 247 & 1 & 54.96 & 0.75 & 2.5 & 20 & 18 \cr 247 & 2 & 15.74 & 0.74 & 3.34 & 20 & 18 \cr 247 & 2 & 27.88 & 1.97 & 2.82 & 20 & 18 \cr 247 & 2 & 38.92 & 1.53 & 2 & 20 & 18 \cr 247 & 2 & 42.08 & 1.16 & 2.92 & 20 & 18 \cr 247 & 2 & 50.84 & 0.68 & 2.51 & 20 & 18 \cr 248 & 1 & 53.35 & 0.6 & 5.65 & 20 & 20 \cr 248 & 1 & 57.22 & 0.2 & 3.78 & 20 & 20 \cr 248 & 1 & 58.13 & 1.91 & 3.54 & 20 & 20 \cr 248 & 2 & 47.15 & 0.63 & 5.65 & 20 & 20 \cr 248 & 2 & 56.48 & 1.95 & 3.54 & 20 & 20 \cr 248 & 2 & 61.57 & 0.68 & 3.98 & 20 & 20 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip Molecule 1 = Nicotine2 Molecule 2 = Nicotine 18 \leavevmode \smallskip \smallskip %\vbox{\hsize=0.75\hsize {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 35.83 & 1.44 & 1.25 & 34 & 38 \cr 27 & 2 & 32.98 & 1.45 & 1.24 & 34 & 38 \cr 50 & 1 & 47.62 & 1.21 & 2.52 & 23 & 34 \cr 50 & 2 & 47.52 & 1.2 & 2.52 & 23 & 34 \cr 86 & 1 & 39.15 & 0.79 & 2.96 & 59 & 34 \cr 86 & 2 & 37.95 & 0.76 & 2.95 & 59 & 34 \cr 110 & 1 & 53.44 & 1.24 & 1.4 & 1 & 34 \cr 110 & 1 & 53.44 & 1.24 & 1.4 & 1 & 34 \cr 110 & 2 & 53 & 1.24 & 1.41 & 1 & 34 \cr 110 & 2 & 53 & 1.24 & 1.41 & 1 & 34 \cr 194 & 1 & 47.62 & 1.21 & 2.52 & 23 & 34 \cr 194 & 2 & 47.52 & 1.2 & 2.52 & 23 & 34 \cr 230 & 1 & 39.15 & 0.79 & 2.96 & 59 & 34 \cr 230 & 2 & 37.95 & 0.76 & 2.95 & 59 & 34 \cr 1346 & 1 & 47.62 & 1.21 & 2.52 & 23 & 34 \cr 1346 & 2 & 47.52 & 1.2 & 2.52 & 23 & 34 \cr 1353 & 1 & 68.35 & 1.89 & 1.46 & 23 & 1 \cr 1353 & 1 & 68.35 & 1.89 & 1.46 & 23 & 1 \cr 1353 & 2 & 69.13 & 1.88 & 1.47 & 23 & 1 \cr 1353 & 2 & 69.13 & 1.88 & 1.47 & 23 & 1 \cr 1406 & 1 & 53.44 & 1.24 & 1.4 & 1 & 34 \cr 1406 & 1 & 53.44 & 1.24 & 1.4 & 1 & 34 \cr 1406 & 2 & 53 & 1.24 & 1.41 & 1 & 34 \cr 1406 & 2 & 53 & 1.24 & 1.41 & 1 & 34 \cr 1490 & 1 & 47.62 & 1.21 & 2.52 & 23 & 34 \cr 1490 & 2 & 47.52 & 1.2 & 2.52 & 23 & 34 \cr 1527 & 1 & 67.62 & 0.23 & 4.1 & 59 & 38 \cr 1527 & 2 & 74.05 & 0.22 & 4.11 & 59 & 38 \cr 1555 & 1 & 62.19 & 0.43 & 3.83 & 1 & 59 \cr 1555 & 1 & 62.19 & 0.43 & 3.83 & 1 & 59 \cr 1555 & 2 & 63.72 & 0.42 & 3.81 & 1 & 59 \cr 1555 & 2 & 63.72 & 0.42 & 3.81 & 1 & 59 \cr 1785 & 1 & 68.35 & 1.89 & 1.46 & 23 & 1 \cr 1785 & 1 & 68.35 & 1.89 & 1.46 & 23 & 1 \cr 1785 & 2 & 69.13 & 1.88 & 1.47 & 23 & 1 \cr 1785 & 2 & 69.13 & 1.88 & 1.47 & 23 & 1 \cr 2643 & 1 & 81.58 & 1.78 & 2.31 & 23 & 38 \cr 2643 & 2 & 82.98 & 1.75 & 2.44 & 23 & 38 \cr 2649 & 1 & 68.35 & 1.89 & 1.46 & 23 & 1 \cr 2649 & 1 & 68.35 & 1.89 & 1.46 & 23 & 1 \cr 2649 & 2 & 69.13 & 1.88 & 1.47 & 23 & 1 \cr 2649 & 2 & 69.13 & 1.88 & 1.47 & 23 & 1 \cr 2703 & 1 & 76.73 & 1.8 & 1 & 1 & 38 \cr 2703 & 1 & 76.73 & 1.8 & 1 & 1 & 38 \cr 2703 & 2 & 76.06 & 1.81 & 1.06 & 1 & 38 \cr 2703 & 2 & 76.06 & 1.81 & 1.06 & 1 & 38 \cr 2787 & 1 & 81.58 & 1.78 & 2.31 & 23 & 38 \cr 2787 & 2 & 82.98 & 1.75 & 2.44 & 23 & 38 \cr 2791 & 1 & 86.44 & 1.01 & 3.92 & 23 & 59 \cr 2791 & 2 & 86.23 & 1.06 & 3.83 & 23 & 59 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = kokain Molecule 2 = simanneal 11 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 3 & 1 & 57.06 & 1.21 & 2.91 & 9 & 27 \cr 3 & 2 & 14.17 & 0.99 & 2.93 & 9 & 27 \cr 15 & 1 & 38.9 & 2.87 & 1.45 & 33 & 27 \cr 15 & 2 & 51.32 & 2.81 & 1.4 & 33 & 27 \cr 27 & 1 & 33.83 & 1.98 & 2.6 & 34 & 38 \cr 27 & 1 & 35.66 & 1.69 & 1.52 & 34 & 27 \cr 27 & 1 & 61.9 & 2.6 & 1.45 & 34 & 27 \cr 27 & 2 & 44.9 & 2.88 & 1.39 & 34 & 27 \cr 39 & 1 & 48.7 & 2.71 & 1.23 & 38 & 27 \cr 39 & 2 & 43.25 & 2.84 & 1.2 & 38 & 27 \cr 111 & 1 & 14.52 & 3.01 & 1.38 & 1 & 27 \cr 111 & 1 & 14.52 & 3.01 & 1.38 & 1 & 27 \cr 111 & 2 & 3.08 & 3.18 & 1.49 & 1 & 27 \cr 111 & 2 & 3.08 & 3.18 & 1.49 & 1 & 27 \cr 145 & 1 & 40.9 & 1.87 & 3.65 & 9 & 33 \cr 145 & 2 & 15.71 & 1.5 & 3.66 & 9 & 33 \cr 146 & 1 & 39.21 & 1.21 & 3.95 & 9 & 34 \cr 146 & 1 & 46.41 & 1.31 & 3.12 & 9 & 34 \cr 146 & 2 & 6.17 & 1.44 & 3.94 & 9 & 34 \cr 147 & 1 & 43.25 & 1.51 & 3.74 & 9 & 38 \cr 147 & 1 & 57.06 & 1.21 & 2.91 & 9 & 27 \cr 147 & 2 & 12.34 & 1.44 & 3.75 & 9 & 38 \cr 147 & 2 & 14.17 & 0.99 & 2.93 & 9 & 27 \cr 148 & 1 & 54.73 & 2.97 & 5.55 & 9 & 23 \cr 148 & 2 & 6.14 & 2.21 & 5.42 & 9 & 53 \cr 148 & 2 & 6.89 & 2.44 & 5.79 & 9 & 23 \cr 148 & 2 & 9.9 & 1.96 & 4.75 & 9 & 53 \cr 149 & 1 & 30.59 & 2.48 & 3.7 & 9 & 28 \cr 149 & 2 & 6.23 & 2.79 & 4.6 & 9 & 28 \cr 153 & 1 & 37.25 & 1.75 & 4.26 & 9 & 1 \cr 153 & 1 & 37.25 & 1.75 & 4.26 & 9 & 1 \cr 153 & 2 & 8.87 & 1.74 & 4.41 & 9 & 1 \cr 153 & 2 & 8.87 & 1.74 & 4.41 & 9 & 1 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = kokain Molecule 2 = prazikvantel 10 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 2 & 1 & 46.41 & 1.31 & 3.12 & 9 & 34 \cr 2 & 2 & 61.55 & 1.71 & 1.94 & 7 & 34 \cr 3 & 1 & 57.06 & 1.21 & 2.91 & 9 & 27 \cr 3 & 2 & 15.06 & 1.6 & 1.49 & 7 & 27 \cr 27 & 1 & 33.83 & 1.98 & 2.6 & 34 & 38 \cr 27 & 1 & 35.66 & 1.69 & 1.52 & 34 & 27 \cr 27 & 1 & 61.9 & 2.6 & 1.45 & 34 & 27 \cr 27 & 2 & 21.89 & 2.78 & 2.97 & 34 & 27 \cr 27 & 2 & 24.19 & 2.15 & 1.47 & 34 & 27 \cr 27 & 2 & 59.87 & 1.01 & 1.44 & 34 & 27 \cr 39 & 1 & 48.7 & 2.71 & 1.23 & 38 & 27 \cr 39 & 2 & 30.56 & 1.71 & 2.46 & 27 & 27 \cr 144 & 1 & 32.22 & 0.82 & 3.82 & 9 & 9 \cr 144 & 2 & 51 & 0.87 & 3.37 & 7 & 7 \cr 145 & 1 & 40.9 & 1.87 & 3.65 & 9 & 33 \cr 145 & 2 & 22.76 & 2.04 & 5.9 & 7 & 33 \cr 145 & 2 & 50.89 & 2.68 & 5.49 & 7 & 33 \cr 146 & 1 & 39.21 & 1.21 & 3.95 & 9 & 34 \cr 146 & 1 & 46.41 & 1.31 & 3.12 & 9 & 34 \cr 146 & 2 & 61.55 & 1.71 & 1.94 & 7 & 34 \cr 147 & 1 & 43.25 & 1.51 & 3.74 & 9 & 38 \cr 147 & 1 & 57.06 & 1.21 & 2.91 & 9 & 27 \cr 147 & 2 & 19.07 & 1.56 & 5.39 & 7 & 27 \cr 147 & 2 & 46.68 & 2.22 & 6.41 & 7 & 27 \cr 147 & 2 & 57.35 & 2.63 & 4.3 & 7 & 27 \cr 147 & 2 & 6.97 & 0.76 & 4.16 & 7 & 27 \cr 147 & 2 & 8.94 & 3.14 & 3.74 & 7 & 27 \cr 148 & 1 & 54.73 & 2.97 & 5.55 & 9 & 23 \cr 148 & 2 & 9.5 & 2 & 6.51 & 7 & 31 \cr 171 & 1 & 33.83 & 1.98 & 2.6 & 34 & 38 \cr 171 & 2 & 13.16 & 1.81 & 6.43 & 34 & 27 \cr 171 & 2 & 21.89 & 2.78 & 2.97 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = D-tartarate Molecule 2 = 2-hydroxyglutarate 9 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 34.94 & 0.28 & 2.05 & 20 & 33 \cr 97 & 1 & 56.45 & 0.96 & 0.88 & 20 & 33 \cr 97 & 2 & 57.82 & 1.47 & 0.88 & 20 & 33 \cr 106 & 1 & 55.26 & 1.14 & 2.99 & 20 & 12 \cr 106 & 1 & 55.88 & 1.46 & 2.38 & 20 & 12 \cr 106 & 2 & 60.94 & 1.98 & 2.38 & 20 & 12 \cr 121 & 1 & 32.01 & 1.45 & 1.96 & 12 & 33 \cr 121 & 1 & 33.54 & 1.01 & 2.86 & 12 & 33 \cr 121 & 2 & 37.71 & 1.92 & 1.96 & 12 & 33 \cr 250 & 1 & 55.26 & 1.14 & 2.99 & 20 & 12 \cr 250 & 1 & 55.88 & 1.46 & 2.38 & 20 & 12 \cr 250 & 2 & 47.03 & 0.99 & 4.52 & 20 & 12 \cr 250 & 2 & 60.94 & 1.98 & 2.38 & 20 & 12 \cr 265 & 1 & 32.01 & 1.45 & 1.96 & 12 & 33 \cr 265 & 1 & 33.54 & 1.01 & 2.86 & 12 & 33 \cr 265 & 2 & 21.15 & 0.94 & 4.25 & 12 & 33 \cr 265 & 2 & 37.71 & 1.92 & 1.96 & 12 & 33 \cr 1393 & 1 & 56.45 & 0.96 & 0.88 & 20 & 33 \cr 1393 & 2 & 57.82 & 1.47 & 0.88 & 20 & 33 \cr 1402 & 1 & 55.26 & 1.14 & 2.99 & 20 & 12 \cr 1402 & 1 & 55.88 & 1.46 & 2.38 & 20 & 12 \cr 1402 & 2 & 60.94 & 1.98 & 2.38 & 20 & 12 \cr 1546 & 1 & 55.26 & 1.14 & 2.99 & 20 & 12 \cr 1546 & 1 & 55.88 & 1.46 & 2.38 & 20 & 12 \cr 1546 & 2 & 47.03 & 0.99 & 4.52 & 20 & 12 \cr 1546 & 2 & 60.94 & 1.98 & 2.38 & 20 & 12 \cr 2866 & 1 & 89.9 & 0.25 & 4.66 & 12 & 12 \cr 2866 & 2 & 75.77 & 0.54 & 5.69 & 12 & 12 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = beta-D-Gal 8 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 13 & 1 & 45.78 & 2.32 & 1.56 & 33 & 33 \cr 13 & 2 & 57.83 & 0.22 & 2.91 & 33 & 33 \cr 15 & 1 & 21.23 & 1.44 & 3.05 & 33 & 46 \cr 15 & 1 & 24.81 & 1.04 & 2.56 & 33 & 46 \cr 15 & 1 & 31.56 & 1.61 & 1.47 & 33 & 27 \cr 15 & 1 & 33.11 & 0.97 & 1.93 & 33 & 46 \cr 15 & 1 & 35.64 & 2.26 & 1.52 & 33 & 27 \cr 15 & 1 & 38.02 & 1.22 & 2.35 & 33 & 46 \cr 15 & 1 & 40.24 & 0.78 & 2.39 & 33 & 46 \cr 15 & 1 & 41.93 & 1.8 & 2.62 & 33 & 38 \cr 15 & 1 & 47.18 & 1.74 & 1.38 & 33 & 41 \cr 15 & 1 & 50.59 & 1.13 & 2.75 & 33 & 44 \cr 15 & 1 & 54.99 & 1.45 & 1.21 & 33 & 38 \cr 15 & 1 & 59.49 & 0.91 & 2.45 & 33 & 44 \cr 15 & 1 & 8.79 & 0.41 & 2.91 & 33 & 27 \cr 15 & 2 & 10.59 & 0.86 & 1.45 & 33 & 27 \cr 15 & 2 & 14.76 & 0.64 & 1.46 & 33 & 27 \cr 15 & 2 & 14.79 & 0.66 & 1.48 & 33 & 27 \cr 25 & 1 & 50.31 & 1.71 & 3 & 34 & 33 \cr 25 & 2 & 57.07 & 0.17 & 2.94 & 34 & 33 \cr 27 & 1 & 41.59 & 0.64 & 1.66 & 34 & 46 \cr 27 & 1 & 53.15 & 0.55 & 1.95 & 34 & 46 \cr 27 & 2 & 11.6 & 0.85 & 1.46 & 34 & 27 \cr 27 & 2 & 12.58 & 0.84 & 1.48 & 34 & 27 \cr 87 & 1 & 15.81 & 1.56 & 0.74 & 18 & 38 \cr 87 & 1 & 27.18 & 1.14 & 1.66 & 18 & 46 \cr 87 & 1 & 39.8 & 0.58 & 2.86 & 18 & 27 \cr 87 & 1 & 44.12 & 0.98 & 2.17 & 18 & 46 \cr 87 & 1 & 58.39 & 1.23 & 1.93 & 18 & 44 \cr 87 & 2 & 22.93 & 0.49 & 1.01 & 18 & 27 \cr 97 & 1 & 37.38 & 2.57 & 2.06 & 20 & 33 \cr 97 & 1 & 52.91 & 3.16 & 0.89 & 20 & 33 \cr 97 & 2 & 16.44 & 2.3 & 2.03 & 20 & 33 \cr 97 & 2 & 20.01 & 2.01 & 0.92 & 20 & 33 \cr 97 & 2 & 55.7 & 1.67 & 2.02 & 20 & 33 \cr 99 & 1 & 33.79 & 2.49 & 2.16 & 20 & 27 \cr 99 & 1 & 34.1 & 2.1 & 2.99 & 20 & 38 \cr 99 & 2 & 5.73 & 1.3 & 2.29 & 20 & 27 \cr 99 & 2 & 8.32 & 1.25 & 2.3 & 20 & 27 \cr 99 & 2 & 8.93 & 0.82 & 1.92 & 20 & 27 \cr 99 & 2 & 8.95 & 1.23 & 2.33 & 20 & 27 \cr 103 & 1 & 51.57 & 2.44 & 2.7 & 20 & 18 \cr 103 & 2 & 27.88 & 1.97 & 2.82 & 20 & 18 \cr 103 & 2 & 38.92 & 1.53 & 2 & 20 & 18 \cr 103 & 2 & 42.08 & 1.16 & 2.92 & 20 & 18 \cr 103 & 2 & 50.84 & 0.68 & 2.51 & 20 & 18 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = lofepramin 8 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 1 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 1 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 1 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 1 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 2 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 257 & 2 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 261 & 1 & 41.83 & 1.53 & 2.94 & 1 & 1 \cr 261 & 1 & 41.83 & 1.53 & 2.94 & 1 & 1 \cr 261 & 1 & 41.83 & 1.53 & 2.94 & 1 & 1 \cr 261 & 1 & 41.83 & 1.53 & 2.94 & 1 & 1 \cr 261 & 2 & 42.46 & 0.59 & 5.26 & 1 & 1 \cr 261 & 2 & 42.46 & 0.59 & 5.26 & 1 & 1 \cr 261 & 2 & 42.46 & 0.59 & 5.26 & 1 & 1 \cr 261 & 2 & 42.46 & 0.59 & 5.26 & 1 & 1 \cr 341 & 1 & 44.79 & 2.56 & 10.07 & 53 & 28 \cr 341 & 1 & 46.42 & 1.74 & 11.55 & 53 & 28 \cr 341 & 2 & 18.87 & 1.02 & 8.23 & 23 & 28 \cr 341 & 2 & 35.93 & 3.04 & 13.23 & 53 & 28 \cr 341 & 2 & 38.73 & 2.75 & 13.88 & 53 & 28 \cr 353 & 1 & 41.94 & 1.62 & 9.47 & 28 & 28 \cr 353 & 2 & 49.46 & 1.97 & 11.1 & 28 & 28 \cr 353 & 2 & 59.45 & 1.95 & 11.6 & 28 & 28 \cr 363 & 1 & 13.24 & 2.66 & 7.96 & 50 & 27 \cr 363 & 2 & 59.51 & 0.73 & 8.54 & 21 & 39 \cr 369 & 1 & 29.32 & 2.25 & 9.08 & 50 & 1 \cr 369 & 1 & 29.32 & 2.25 & 9.08 & 50 & 1 \cr 369 & 2 & 52.71 & 0.71 & 6.95 & 21 & 1 \cr 369 & 2 & 52.71 & 0.71 & 6.95 & 21 & 1 \cr 401 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 401 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 401 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 401 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 401 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 401 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 401 & 2 & 15.47 & 1.49 & 7.27 & 1 & 28 \cr 401 & 2 & 15.47 & 1.49 & 7.27 & 1 & 28 \cr 401 & 2 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 401 & 2 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 401 & 2 & 8.64 & 1.98 & 10.07 & 1 & 28 \cr 401 & 2 & 8.64 & 1.98 & 10.07 & 1 & 28 \cr 543 & 1 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 543 & 1 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 543 & 2 & 19.17 & 3.88 & 1.69 & 1 & 39 \cr 543 & 2 & 19.17 & 3.88 & 1.69 & 1 & 39 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = Epinaphrine 8 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 197 & 2 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr 245 & 1 & 0.63 & 2.25 & 6.98 & 20 & 28 \cr 245 & 1 & 24.85 & 2.89 & 5.75 & 20 & 28 \cr 245 & 2 & 51.73 & 0.52 & 3.27 & 20 & 28 \cr 281 & 1 & 28.84 & 2.57 & 4.65 & 62 & 28 \cr 281 & 2 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 281 & 2 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 341 & 1 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 341 & 2 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr 625 & 1 & 13.3 & 5.26 & 2.08 & 53 & 57 \cr 625 & 2 & 22.03 & 3.16 & 3.85 & 23 & 33 \cr 629 & 1 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 629 & 2 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr 713 & 1 & 28.84 & 2.57 & 4.65 & 62 & 28 \cr 713 & 2 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 713 & 2 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 773 & 1 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 773 & 2 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Frontalin Molecule 2 = exo-Brevicomin 8 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 86 & 1 & 55.6 & 0.74 & 1.22 & 18 & 34 \cr 86 & 2 & 54.76 & 0.68 & 1.25 & 18 & 34 \cr 87 & 1 & 29.35 & 0.08 & 1.13 & 18 & 39 \cr 87 & 1 & 46.11 & 0.39 & 1.58 & 18 & 27 \cr 87 & 1 & 48.06 & 0.63 & 1.13 & 18 & 39 \cr 87 & 2 & 42.26 & 0.46 & 1.71 & 18 & 27 \cr 91 & 1 & 59.54 & 0.56 & 1.4 & 18 & 18 \cr 91 & 2 & 53.57 & 0.2 & 1.4 & 18 & 18 \cr 1382 & 1 & 55.6 & 0.74 & 1.22 & 18 & 34 \cr 1382 & 2 & 54.76 & 0.68 & 1.25 & 18 & 34 \cr 1382 & 2 & 70.71 & 0.81 & 1.22 & 18 & 34 \cr 1383 & 1 & 46.11 & 0.39 & 1.58 & 18 & 27 \cr 1383 & 1 & 48.06 & 0.63 & 1.13 & 18 & 39 \cr 1383 & 2 & 42.26 & 0.46 & 1.71 & 18 & 27 \cr 1383 & 2 & 62.84 & 0.94 & 0.96 & 18 & 27 \cr 1387 & 1 & 59.54 & 0.56 & 1.4 & 18 & 18 \cr 1387 & 2 & 53.57 & 0.2 & 1.4 & 18 & 18 \cr 2678 & 1 & 84.78 & 0.96 & 1.25 & 18 & 34 \cr 2678 & 2 & 70.71 & 0.81 & 1.22 & 18 & 34 \cr 2679 & 1 & 85.36 & 0.35 & 1.01 & 18 & 27 \cr 2679 & 2 & 62.84 & 0.94 & 0.96 & 18 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = simanneal Molecule 2 = prazikvantel 7 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 3 & 1 & 14.17 & 0.99 & 2.93 & 9 & 27 \cr 3 & 2 & 15.06 & 1.6 & 1.49 & 7 & 27 \cr 27 & 1 & 44.9 & 2.88 & 1.39 & 34 & 27 \cr 27 & 2 & 21.89 & 2.78 & 2.97 & 34 & 27 \cr 27 & 2 & 24.19 & 2.15 & 1.47 & 34 & 27 \cr 27 & 2 & 59.87 & 1.01 & 1.44 & 34 & 27 \cr 39 & 1 & 43.25 & 2.84 & 1.2 & 38 & 27 \cr 39 & 2 & 30.56 & 1.71 & 2.46 & 27 & 27 \cr 145 & 1 & 15.71 & 1.5 & 3.66 & 9 & 33 \cr 145 & 2 & 22.76 & 2.04 & 5.9 & 7 & 33 \cr 145 & 2 & 50.89 & 2.68 & 5.49 & 7 & 33 \cr 146 & 1 & 6.17 & 1.44 & 3.94 & 9 & 34 \cr 146 & 2 & 61.55 & 1.71 & 1.94 & 7 & 34 \cr 147 & 1 & 12.34 & 1.44 & 3.75 & 9 & 38 \cr 147 & 1 & 14.17 & 0.99 & 2.93 & 9 & 27 \cr 147 & 2 & 19.07 & 1.56 & 5.39 & 7 & 27 \cr 147 & 2 & 46.68 & 2.22 & 6.41 & 7 & 27 \cr 147 & 2 & 57.35 & 2.63 & 4.3 & 7 & 27 \cr 147 & 2 & 6.97 & 0.76 & 4.16 & 7 & 27 \cr 147 & 2 & 8.94 & 3.14 & 3.74 & 7 & 27 \cr 148 & 1 & 6.14 & 2.21 & 5.42 & 9 & 53 \cr 148 & 1 & 6.89 & 2.44 & 5.79 & 9 & 23 \cr 148 & 1 & 9.9 & 1.96 & 4.75 & 9 & 53 \cr 148 & 2 & 9.5 & 2 & 6.51 & 7 & 31 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = prazikvantel 7 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 2 & 1 & 35.12 & 2 & 1.88 & 9 & 34 \cr 2 & 2 & 61.55 & 1.71 & 1.94 & 7 & 34 \cr 3 & 1 & 35.09 & 2.39 & 0.99 & 9 & 38 \cr 3 & 2 & 15.06 & 1.6 & 1.49 & 7 & 27 \cr 27 & 1 & 28.54 & 2.46 & 1.54 & 34 & 27 \cr 27 & 1 & 44.28 & 1.91 & 2.98 & 34 & 27 \cr 27 & 1 & 56.65 & 1.58 & 1.28 & 34 & 38 \cr 27 & 2 & 21.89 & 2.78 & 2.97 & 34 & 27 \cr 27 & 2 & 24.19 & 2.15 & 1.47 & 34 & 27 \cr 27 & 2 & 59.87 & 1.01 & 1.44 & 34 & 27 \cr 146 & 1 & 35.12 & 2 & 1.88 & 9 & 34 \cr 146 & 2 & 61.55 & 1.71 & 1.94 & 7 & 34 \cr 171 & 1 & 23.49 & 2.06 & 5.91 & 34 & 38 \cr 171 & 1 & 40.32 & 2.76 & 4.96 & 34 & 38 \cr 171 & 1 & 44.28 & 1.91 & 2.98 & 34 & 27 \cr 171 & 2 & 13.16 & 1.81 & 6.43 & 34 & 27 \cr 171 & 2 & 21.89 & 2.78 & 2.97 & 34 & 27 \cr 183 & 1 & 11.76 & 1.49 & 6.89 & 38 & 38 \cr 183 & 2 & 20.06 & 2.45 & 5.25 & 27 & 27 \cr 183 & 2 & 24.21 & 2.13 & 4.32 & 27 & 27 \cr 183 & 2 & 30.56 & 1.71 & 2.46 & 27 & 27 \cr 195 & 1 & 48.96 & 2.66 & 3.55 & 23 & 38 \cr 195 & 1 & 54.77 & 1.01 & 4.83 & 23 & 38 \cr 195 & 2 & 19.28 & 2.73 & 5.16 & 31 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = budesonid 7 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 13 & 1 & 45.78 & 2.32 & 1.56 & 33 & 33 \cr 13 & 2 & 49.18 & 2.73 & 2.33 & 33 & 33 \cr 13 & 2 & 56.65 & 1.74 & 1.57 & 33 & 33 \cr 14 & 1 & 52.69 & 1.71 & 1.57 & 33 & 34 \cr 14 & 2 & 49.31 & 1.18 & 2.63 & 33 & 34 \cr 14 & 2 & 51.74 & 1.16 & 2.47 & 33 & 34 \cr 15 & 1 & 21.23 & 1.44 & 3.05 & 33 & 46 \cr 15 & 1 & 24.81 & 1.04 & 2.56 & 33 & 46 \cr 15 & 1 & 31.56 & 1.61 & 1.47 & 33 & 27 \cr 15 & 1 & 33.11 & 0.97 & 1.93 & 33 & 46 \cr 15 & 1 & 35.64 & 2.26 & 1.52 & 33 & 27 \cr 15 & 1 & 38.02 & 1.22 & 2.35 & 33 & 46 \cr 15 & 1 & 40.24 & 0.78 & 2.39 & 33 & 46 \cr 15 & 1 & 41.93 & 1.8 & 2.62 & 33 & 38 \cr 15 & 1 & 47.18 & 1.74 & 1.38 & 33 & 41 \cr 15 & 1 & 50.59 & 1.13 & 2.75 & 33 & 44 \cr 15 & 1 & 54.99 & 1.45 & 1.21 & 33 & 38 \cr 15 & 1 & 59.49 & 0.91 & 2.45 & 33 & 44 \cr 15 & 1 & 8.79 & 0.41 & 2.91 & 33 & 27 \cr 15 & 2 & 20.33 & 2.16 & 1.55 & 33 & 27 \cr 15 & 2 & 25.36 & 1.54 & 1.56 & 33 & 27 \cr 15 & 2 & 36.49 & 0.84 & 2.84 & 33 & 27 \cr 27 & 1 & 41.59 & 0.64 & 1.66 & 34 & 46 \cr 27 & 1 & 53.15 & 0.55 & 1.95 & 34 & 46 \cr 27 & 2 & 13.36 & 1.61 & 1.5 & 34 & 27 \cr 27 & 2 & 39.07 & 1.64 & 2.87 & 34 & 27 \cr 39 & 1 & 16.66 & 0.6 & 2.2 & 46 & 27 \cr 39 & 1 & 33.81 & 0.79 & 1.98 & 46 & 27 \cr 39 & 1 & 35.54 & 0.54 & 1.79 & 46 & 41 \cr 39 & 1 & 39.34 & 0.78 & 0.73 & 46 & 44 \cr 39 & 1 & 43.81 & 0.79 & 1 & 46 & 38 \cr 39 & 1 & 48.31 & 0.48 & 2.7 & 27 & 44 \cr 39 & 1 & 49.72 & 0.88 & 1.95 & 46 & 27 \cr 39 & 1 & 55.22 & 0.57 & 1.24 & 46 & 27 \cr 39 & 1 & 57.54 & 0.46 & 2.78 & 38 & 27 \cr 39 & 1 & 57.74 & 0.9 & 1.31 & 46 & 41 \cr 39 & 1 & 58.04 & 0.68 & 2.48 & 27 & 27 \cr 39 & 1 & 59.76 & 0.64 & 2.53 & 27 & 44 \cr 39 & 1 & 59.99 & 0.89 & 0.65 & 46 & 44 \cr 39 & 1 & 61.12 & 1.19 & 1.49 & 27 & 27 \cr 39 & 1 & 9.49 & 0.47 & 2.48 & 46 & 27 \cr 39 & 2 & 29.7 & 1.74 & 2.52 & 27 & 27 \cr 87 & 1 & 15.81 & 1.56 & 0.74 & 18 & 38 \cr 87 & 1 & 27.18 & 1.14 & 1.66 & 18 & 46 \cr 87 & 1 & 39.8 & 0.58 & 2.86 & 18 & 27 \cr 87 & 1 & 44.12 & 0.98 & 2.17 & 18 & 46 \cr 87 & 1 & 58.39 & 1.23 & 1.93 & 18 & 44 \cr 87 & 2 & 16.42 & 2.19 & 2.89 & 35 & 27 \cr 97 & 1 & 37.38 & 2.57 & 2.06 & 20 & 33 \cr 97 & 1 & 52.91 & 3.16 & 0.89 & 20 & 33 \cr 97 & 2 & 50.74 & 1.58 & 1.56 & 36 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = alpha-d-galactase 7 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 21.23 & 1.44 & 3.05 & 33 & 46 \cr 15 & 1 & 24.81 & 1.04 & 2.56 & 33 & 46 \cr 15 & 1 & 31.56 & 1.61 & 1.47 & 33 & 27 \cr 15 & 1 & 33.11 & 0.97 & 1.93 & 33 & 46 \cr 15 & 1 & 35.64 & 2.26 & 1.52 & 33 & 27 \cr 15 & 1 & 38.02 & 1.22 & 2.35 & 33 & 46 \cr 15 & 1 & 40.24 & 0.78 & 2.39 & 33 & 46 \cr 15 & 1 & 41.93 & 1.8 & 2.62 & 33 & 38 \cr 15 & 1 & 47.18 & 1.74 & 1.38 & 33 & 41 \cr 15 & 1 & 50.59 & 1.13 & 2.75 & 33 & 44 \cr 15 & 1 & 54.99 & 1.45 & 1.21 & 33 & 38 \cr 15 & 1 & 59.49 & 0.91 & 2.45 & 33 & 44 \cr 15 & 1 & 8.79 & 0.41 & 2.91 & 33 & 27 \cr 15 & 2 & 12.35 & 0.52 & 1.45 & 33 & 27 \cr 15 & 2 & 15.92 & 0.57 & 1.47 & 33 & 27 \cr 15 & 2 & 18.23 & 0.79 & 1.48 & 33 & 27 \cr 25 & 1 & 50.31 & 1.71 & 3 & 34 & 33 \cr 25 & 2 & 28.44 & 0.26 & 2.92 & 34 & 33 \cr 25 & 2 & 38.89 & 0.23 & 2.93 & 34 & 33 \cr 27 & 1 & 41.59 & 0.64 & 1.66 & 34 & 46 \cr 27 & 1 & 53.15 & 0.55 & 1.95 & 34 & 46 \cr 27 & 2 & 6.38 & 0.96 & 1.47 & 34 & 27 \cr 27 & 2 & 9.84 & 0.93 & 1.45 & 34 & 27 \cr 87 & 1 & 15.81 & 1.56 & 0.74 & 18 & 38 \cr 87 & 1 & 27.18 & 1.14 & 1.66 & 18 & 46 \cr 87 & 1 & 39.8 & 0.58 & 2.86 & 18 & 27 \cr 87 & 1 & 44.12 & 0.98 & 2.17 & 18 & 46 \cr 87 & 1 & 58.39 & 1.23 & 1.93 & 18 & 44 \cr 87 & 2 & 26.67 & 0.55 & 1.01 & 18 & 27 \cr 97 & 1 & 37.38 & 2.57 & 2.06 & 20 & 33 \cr 97 & 1 & 52.91 & 3.16 & 0.89 & 20 & 33 \cr 97 & 2 & 10.9 & 2.22 & 2.02 & 20 & 33 \cr 97 & 2 & 22.28 & 1.92 & 0.92 & 20 & 33 \cr 97 & 2 & 53.35 & 1.61 & 2.03 & 20 & 33 \cr 97 & 2 & 56.13 & 1.49 & 0.93 & 20 & 33 \cr 97 & 2 & 56.37 & 1.81 & 2.02 & 20 & 33 \cr 99 & 1 & 33.79 & 2.49 & 2.16 & 20 & 27 \cr 99 & 1 & 34.1 & 2.1 & 2.99 & 20 & 38 \cr 99 & 2 & 11.41 & 1.08 & 1.87 & 20 & 27 \cr 99 & 2 & 11.79 & 1.2 & 2.33 & 20 & 27 \cr 99 & 2 & 14.15 & 0.85 & 1.91 & 20 & 27 \cr 99 & 2 & 5.05 & 1.37 & 2.3 & 20 & 27 \cr 103 & 1 & 51.57 & 2.44 & 2.7 & 20 & 18 \cr 103 & 2 & 30.87 & 1.93 & 2.8 & 20 & 18 \cr 103 & 2 & 43.55 & 1.24 & 2.93 & 20 & 18 \cr 103 & 2 & 48.92 & 1.36 & 1.67 & 20 & 18 \cr 103 & 2 & 54.96 & 0.75 & 2.5 & 20 & 18 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = metadon Molecule 2 = lofepramin 7 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 57 & 1 & 22.85 & 1.2 & 2.42 & 54 & 48 \cr 57 & 2 & 48.85 & 2.64 & 1.45 & 23 & 1 \cr 57 & 2 & 48.85 & 2.64 & 1.45 & 23 & 1 \cr 81 & 1 & 23.26 & 1.19 & 1.99 & 21 & 48 \cr 81 & 2 & 43.28 & 2.96 & 2.46 & 21 & 1 \cr 81 & 2 & 43.28 & 2.96 & 2.46 & 21 & 1 \cr 225 & 1 & 23.26 & 1.19 & 1.99 & 21 & 48 \cr 225 & 2 & 43.28 & 2.96 & 2.46 & 21 & 1 \cr 225 & 2 & 43.28 & 2.96 & 2.46 & 21 & 1 \cr 225 & 2 & 52.71 & 0.71 & 6.95 & 21 & 1 \cr 225 & 2 & 52.71 & 0.71 & 6.95 & 21 & 1 \cr 257 & 1 & 18.3 & 1.32 & 2.98 & 48 & 28 \cr 257 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 257 & 2 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 257 & 2 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 261 & 1 & 10.34 & 1.38 & 3.54 & 1 & 48 \cr 261 & 1 & 10.34 & 1.38 & 3.54 & 1 & 48 \cr 261 & 2 & 42.46 & 0.59 & 5.26 & 1 & 1 \cr 261 & 2 & 42.46 & 0.59 & 5.26 & 1 & 1 \cr 261 & 2 & 42.46 & 0.59 & 5.26 & 1 & 1 \cr 261 & 2 & 42.46 & 0.59 & 5.26 & 1 & 1 \cr 489 & 1 & 40.2 & 3.66 & 1.45 & 23 & 1 \cr 489 & 1 & 40.2 & 3.66 & 1.45 & 23 & 1 \cr 489 & 2 & 48.85 & 2.64 & 1.45 & 23 & 1 \cr 489 & 2 & 48.85 & 2.64 & 1.45 & 23 & 1 \cr 545 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 545 & 2 & 41.99 & 3.98 & 2.77 & 1 & 28 \cr 545 & 2 & 41.99 & 3.98 & 2.77 & 1 & 28 \cr 545 & 2 & 57.38 & 3.61 & 2.79 & 1 & 28 \cr 545 & 2 & 57.38 & 3.61 & 2.79 & 1 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = budesonid Molecule 2 = beta-D-Gal 7 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 13 & 1 & 49.18 & 2.73 & 2.33 & 33 & 33 \cr 13 & 1 & 56.65 & 1.74 & 1.57 & 33 & 33 \cr 13 & 2 & 57.83 & 0.22 & 2.91 & 33 & 33 \cr 15 & 1 & 20.33 & 2.16 & 1.55 & 33 & 27 \cr 15 & 1 & 25.36 & 1.54 & 1.56 & 33 & 27 \cr 15 & 1 & 36.49 & 0.84 & 2.84 & 33 & 27 \cr 15 & 2 & 10.59 & 0.86 & 1.45 & 33 & 27 \cr 15 & 2 & 14.76 & 0.64 & 1.46 & 33 & 27 \cr 15 & 2 & 14.79 & 0.66 & 1.48 & 33 & 27 \cr 27 & 1 & 13.36 & 1.61 & 1.5 & 34 & 27 \cr 27 & 1 & 39.07 & 1.64 & 2.87 & 34 & 27 \cr 27 & 2 & 11.6 & 0.85 & 1.46 & 34 & 27 \cr 27 & 2 & 12.58 & 0.84 & 1.48 & 34 & 27 \cr 85 & 1 & 31.99 & 2.4 & 2.65 & 35 & 33 \cr 85 & 1 & 32.36 & 3.07 & 1.21 & 18 & 33 \cr 85 & 1 & 50.76 & 2.62 & 1.87 & 18 & 33 \cr 85 & 2 & 61.94 & 0.77 & 2.14 & 18 & 33 \cr 86 & 1 & 43.33 & 1.27 & 3.01 & 18 & 34 \cr 86 & 2 & 44.03 & 0.42 & 2.47 & 18 & 34 \cr 86 & 2 & 58.68 & 1.15 & 1.27 & 18 & 34 \cr 87 & 1 & 16.42 & 2.19 & 2.89 & 35 & 27 \cr 87 & 2 & 22.93 & 0.49 & 1.01 & 18 & 27 \cr 97 & 1 & 50.74 & 1.58 & 1.56 & 36 & 33 \cr 97 & 2 & 16.44 & 2.3 & 2.03 & 20 & 33 \cr 97 & 2 & 20.01 & 2.01 & 0.92 & 20 & 33 \cr 97 & 2 & 55.7 & 1.67 & 2.02 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine2 Molecule 2 = exo-Brevicomin 7 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 50 & 1 & 47.62 & 1.21 & 2.52 & 23 & 34 \cr 50 & 2 & 45.28 & 0.84 & 3.17 & 54 & 34 \cr 86 & 1 & 39.15 & 0.79 & 2.96 & 59 & 34 \cr 86 & 2 & 54.76 & 0.68 & 1.25 & 18 & 34 \cr 194 & 1 & 47.62 & 1.21 & 2.52 & 23 & 34 \cr 194 & 2 & 45.28 & 0.84 & 3.17 & 54 & 34 \cr 1346 & 1 & 47.62 & 1.21 & 2.52 & 23 & 34 \cr 1346 & 2 & 45.28 & 0.84 & 3.17 & 54 & 34 \cr 1382 & 1 & 39.15 & 0.79 & 2.96 & 59 & 34 \cr 1382 & 2 & 54.76 & 0.68 & 1.25 & 18 & 34 \cr 1382 & 2 & 70.71 & 0.81 & 1.22 & 18 & 34 \cr 1490 & 1 & 47.62 & 1.21 & 2.52 & 23 & 34 \cr 1490 & 2 & 45.28 & 0.84 & 3.17 & 54 & 34 \cr 1527 & 1 & 67.62 & 0.23 & 4.1 & 59 & 38 \cr 1527 & 2 & 42.26 & 0.46 & 1.71 & 18 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tyrosine Molecule 2 = Epinaphrine 6 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 137 & 2 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 137 & 2 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 277 & 1 & 30.35 & 0.8 & 5.76 & 49 & 33 \cr 277 & 2 & 12.14 & 1.07 & 5.16 & 49 & 33 \cr 277 & 2 & 42.51 & 1.26 & 4.45 & 49 & 33 \cr 281 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 281 & 2 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 281 & 2 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 569 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 569 & 2 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 569 & 2 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 713 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 713 & 2 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 713 & 2 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 1457 & 1 & 52.19 & 0.58 & 3.65 & 33 & 28 \cr 1457 & 2 & 67.7 & 0.23 & 2.9 & 33 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = terfenadin Molecule 2 = simanneal 6 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 35.41 & 1.52 & 1.46 & 1 & 27 \cr 111 & 1 & 35.41 & 1.52 & 1.46 & 1 & 27 \cr 111 & 2 & 3.08 & 3.18 & 1.49 & 1 & 27 \cr 111 & 2 & 3.08 & 3.18 & 1.49 & 1 & 27 \cr 243 & 1 & 14.52 & 1.16 & 6.51 & 20 & 27 \cr 243 & 2 & 45.35 & 1.45 & 6.46 & 20 & 27 \cr 317 & 1 & 53.67 & 2.08 & 10.38 & 34 & 28 \cr 317 & 1 & 6.59 & 1.49 & 11.55 & 34 & 28 \cr 317 & 2 & 28.96 & 0.96 & 8.43 & 34 & 28 \cr 351 & 1 & 7.85 & 2.46 & 9.13 & 28 & 27 \cr 351 & 2 & 11.44 & 1.35 & 7.5 & 28 & 27 \cr 387 & 1 & 14.52 & 1.16 & 6.51 & 20 & 27 \cr 387 & 2 & 45.35 & 1.45 & 6.46 & 20 & 27 \cr 401 & 1 & 12.3 & 3.19 & 7.73 & 1 & 28 \cr 401 & 1 & 12.3 & 3.19 & 7.73 & 1 & 28 \cr 401 & 2 & 35.68 & 0.71 & 8.97 & 1 & 28 \cr 401 & 2 & 35.68 & 0.71 & 8.97 & 1 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = kokain 6 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 2 & 1 & 35.12 & 2 & 1.88 & 9 & 34 \cr 2 & 2 & 46.41 & 1.31 & 3.12 & 9 & 34 \cr 3 & 1 & 35.09 & 2.39 & 0.99 & 9 & 38 \cr 3 & 2 & 57.06 & 1.21 & 2.91 & 9 & 27 \cr 27 & 1 & 28.54 & 2.46 & 1.54 & 34 & 27 \cr 27 & 1 & 44.28 & 1.91 & 2.98 & 34 & 27 \cr 27 & 1 & 56.65 & 1.58 & 1.28 & 34 & 38 \cr 27 & 2 & 33.83 & 1.98 & 2.6 & 34 & 38 \cr 27 & 2 & 35.66 & 1.69 & 1.52 & 34 & 27 \cr 27 & 2 & 61.9 & 2.6 & 1.45 & 34 & 27 \cr 110 & 1 & 19.29 & 2.52 & 1.51 & 1 & 34 \cr 110 & 1 & 19.29 & 2.52 & 1.51 & 1 & 34 \cr 110 & 1 & 35.79 & 2.14 & 2.51 & 1 & 34 \cr 110 & 1 & 35.79 & 2.14 & 2.51 & 1 & 34 \cr 110 & 2 & 24.12 & 2.31 & 2.89 & 1 & 34 \cr 110 & 2 & 24.12 & 2.31 & 2.89 & 1 & 34 \cr 146 & 1 & 35.12 & 2 & 1.88 & 9 & 34 \cr 146 & 2 & 39.21 & 1.21 & 3.95 & 9 & 34 \cr 146 & 2 & 46.41 & 1.31 & 3.12 & 9 & 34 \cr 171 & 1 & 23.49 & 2.06 & 5.91 & 34 & 38 \cr 171 & 1 & 40.32 & 2.76 & 4.96 & 34 & 38 \cr 171 & 1 & 44.28 & 1.91 & 2.98 & 34 & 27 \cr 171 & 2 & 33.83 & 1.98 & 2.6 & 34 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = kokain 6 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 21.23 & 1.44 & 3.05 & 33 & 46 \cr 15 & 1 & 24.81 & 1.04 & 2.56 & 33 & 46 \cr 15 & 1 & 31.56 & 1.61 & 1.47 & 33 & 27 \cr 15 & 1 & 33.11 & 0.97 & 1.93 & 33 & 46 \cr 15 & 1 & 35.64 & 2.26 & 1.52 & 33 & 27 \cr 15 & 1 & 38.02 & 1.22 & 2.35 & 33 & 46 \cr 15 & 1 & 40.24 & 0.78 & 2.39 & 33 & 46 \cr 15 & 1 & 41.93 & 1.8 & 2.62 & 33 & 38 \cr 15 & 1 & 47.18 & 1.74 & 1.38 & 33 & 41 \cr 15 & 1 & 50.59 & 1.13 & 2.75 & 33 & 44 \cr 15 & 1 & 54.99 & 1.45 & 1.21 & 33 & 38 \cr 15 & 1 & 59.49 & 0.91 & 2.45 & 33 & 44 \cr 15 & 1 & 8.79 & 0.41 & 2.91 & 33 & 27 \cr 15 & 2 & 38.9 & 2.87 & 1.45 & 33 & 27 \cr 25 & 1 & 50.31 & 1.71 & 3 & 34 & 33 \cr 25 & 2 & 24.57 & 2.22 & 2.64 & 34 & 33 \cr 27 & 1 & 41.59 & 0.64 & 1.66 & 34 & 46 \cr 27 & 1 & 53.15 & 0.55 & 1.95 & 34 & 46 \cr 27 & 2 & 33.83 & 1.98 & 2.6 & 34 & 38 \cr 27 & 2 & 35.66 & 1.69 & 1.52 & 34 & 27 \cr 27 & 2 & 61.9 & 2.6 & 1.45 & 34 & 27 \cr 39 & 1 & 16.66 & 0.6 & 2.2 & 46 & 27 \cr 39 & 1 & 33.81 & 0.79 & 1.98 & 46 & 27 \cr 39 & 1 & 35.54 & 0.54 & 1.79 & 46 & 41 \cr 39 & 1 & 39.34 & 0.78 & 0.73 & 46 & 44 \cr 39 & 1 & 43.81 & 0.79 & 1 & 46 & 38 \cr 39 & 1 & 48.31 & 0.48 & 2.7 & 27 & 44 \cr 39 & 1 & 49.72 & 0.88 & 1.95 & 46 & 27 \cr 39 & 1 & 55.22 & 0.57 & 1.24 & 46 & 27 \cr 39 & 1 & 57.54 & 0.46 & 2.78 & 38 & 27 \cr 39 & 1 & 57.74 & 0.9 & 1.31 & 46 & 41 \cr 39 & 1 & 58.04 & 0.68 & 2.48 & 27 & 27 \cr 39 & 1 & 59.76 & 0.64 & 2.53 & 27 & 44 \cr 39 & 1 & 59.99 & 0.89 & 0.65 & 46 & 44 \cr 39 & 1 & 61.12 & 1.19 & 1.49 & 27 & 27 \cr 39 & 1 & 9.49 & 0.47 & 2.48 & 46 & 27 \cr 39 & 2 & 48.7 & 2.71 & 1.23 & 38 & 27 \cr 110 & 1 & 42.73 & 2 & 2.47 & 1 & 34 \cr 110 & 1 & 42.73 & 2 & 2.47 & 1 & 34 \cr 110 & 1 & 49.88 & 0.75 & 1.54 & 48 & 34 \cr 110 & 2 & 24.12 & 2.31 & 2.89 & 1 & 34 \cr 110 & 2 & 24.12 & 2.31 & 2.89 & 1 & 34 \cr 111 & 1 & 19.11 & 2.34 & 1.44 & 1 & 27 \cr 111 & 1 & 19.11 & 2.34 & 1.44 & 1 & 27 \cr 111 & 1 & 22.98 & 2.16 & 1.83 & 1 & 41 \cr 111 & 1 & 22.98 & 2.16 & 1.83 & 1 & 41 \cr 111 & 1 & 28.97 & 1.56 & 3.14 & 1 & 46 \cr 111 & 1 & 28.97 & 1.56 & 3.14 & 1 & 46 \cr 111 & 1 & 30.84 & 1.9 & 2.47 & 1 & 27 \cr 111 & 1 & 30.84 & 1.9 & 2.47 & 1 & 27 \cr 111 & 1 & 35.62 & 1.07 & 1.43 & 48 & 27 \cr 111 & 1 & 38.56 & 1.03 & 1.5 & 48 & 27 \cr 111 & 1 & 49.34 & 0.37 & 1.64 & 48 & 44 \cr 111 & 1 & 50.09 & 0.79 & 1.44 & 48 & 41 \cr 111 & 1 & 56.02 & 0.7 & 1.32 & 48 & 38 \cr 111 & 1 & 58.93 & 0.45 & 1.49 & 48 & 27 \cr 111 & 2 & 14.52 & 3.01 & 1.38 & 1 & 27 \cr 111 & 2 & 14.52 & 3.01 & 1.38 & 1 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = fysostigmin 6 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 21.23 & 1.44 & 3.05 & 33 & 46 \cr 15 & 1 & 24.81 & 1.04 & 2.56 & 33 & 46 \cr 15 & 1 & 31.56 & 1.61 & 1.47 & 33 & 27 \cr 15 & 1 & 33.11 & 0.97 & 1.93 & 33 & 46 \cr 15 & 1 & 35.64 & 2.26 & 1.52 & 33 & 27 \cr 15 & 1 & 38.02 & 1.22 & 2.35 & 33 & 46 \cr 15 & 1 & 40.24 & 0.78 & 2.39 & 33 & 46 \cr 15 & 1 & 41.93 & 1.8 & 2.62 & 33 & 38 \cr 15 & 1 & 47.18 & 1.74 & 1.38 & 33 & 41 \cr 15 & 1 & 50.59 & 1.13 & 2.75 & 33 & 44 \cr 15 & 1 & 54.99 & 1.45 & 1.21 & 33 & 38 \cr 15 & 1 & 59.49 & 0.91 & 2.45 & 33 & 44 \cr 15 & 1 & 8.79 & 0.41 & 2.91 & 33 & 27 \cr 15 & 2 & 13.71 & 2.07 & 1.26 & 33 & 38 \cr 39 & 1 & 16.66 & 0.6 & 2.2 & 46 & 27 \cr 39 & 1 & 33.81 & 0.79 & 1.98 & 46 & 27 \cr 39 & 1 & 35.54 & 0.54 & 1.79 & 46 & 41 \cr 39 & 1 & 39.34 & 0.78 & 0.73 & 46 & 44 \cr 39 & 1 & 43.81 & 0.79 & 1 & 46 & 38 \cr 39 & 1 & 48.31 & 0.48 & 2.7 & 27 & 44 \cr 39 & 1 & 49.72 & 0.88 & 1.95 & 46 & 27 \cr 39 & 1 & 55.22 & 0.57 & 1.24 & 46 & 27 \cr 39 & 1 & 57.54 & 0.46 & 2.78 & 38 & 27 \cr 39 & 1 & 57.74 & 0.9 & 1.31 & 46 & 41 \cr 39 & 1 & 58.04 & 0.68 & 2.48 & 27 & 27 \cr 39 & 1 & 59.76 & 0.64 & 2.53 & 27 & 44 \cr 39 & 1 & 59.99 & 0.89 & 0.65 & 46 & 44 \cr 39 & 1 & 61.12 & 1.19 & 1.49 & 27 & 27 \cr 39 & 1 & 9.49 & 0.47 & 2.48 & 46 & 27 \cr 39 & 2 & 32.36 & 2.19 & 1.96 & 38 & 38 \cr 51 & 1 & 14.73 & 3.05 & 2.92 & 23 & 27 \cr 51 & 1 & 21.35 & 1.19 & 2.9 & 31 & 46 \cr 51 & 1 & 43.96 & 1.35 & 2.9 & 31 & 27 \cr 51 & 1 & 50.03 & 2.08 & 1.44 & 31 & 27 \cr 51 & 1 & 55.49 & 1.51 & 2.86 & 31 & 41 \cr 51 & 2 & 29.19 & 2.47 & 2.64 & 23 & 38 \cr 97 & 1 & 37.38 & 2.57 & 2.06 & 20 & 33 \cr 97 & 1 & 52.91 & 3.16 & 0.89 & 20 & 33 \cr 97 & 2 & 60.26 & 2.21 & 1.55 & 36 & 33 \cr 99 & 1 & 33.79 & 2.49 & 2.16 & 20 & 27 \cr 99 & 1 & 34.1 & 2.1 & 2.99 & 20 & 38 \cr 99 & 2 & 24.93 & 2.49 & 1.24 & 36 & 38 \cr 111 & 1 & 19.11 & 2.34 & 1.44 & 1 & 27 \cr 111 & 1 & 19.11 & 2.34 & 1.44 & 1 & 27 \cr 111 & 1 & 22.98 & 2.16 & 1.83 & 1 & 41 \cr 111 & 1 & 22.98 & 2.16 & 1.83 & 1 & 41 \cr 111 & 1 & 28.97 & 1.56 & 3.14 & 1 & 46 \cr 111 & 1 & 28.97 & 1.56 & 3.14 & 1 & 46 \cr 111 & 1 & 30.84 & 1.9 & 2.47 & 1 & 27 \cr 111 & 1 & 30.84 & 1.9 & 2.47 & 1 & 27 \cr 111 & 1 & 35.62 & 1.07 & 1.43 & 48 & 27 \cr 111 & 1 & 38.56 & 1.03 & 1.5 & 48 & 27 \cr 111 & 1 & 49.34 & 0.37 & 1.64 & 48 & 44 \cr 111 & 1 & 50.09 & 0.79 & 1.44 & 48 & 41 \cr 111 & 1 & 56.02 & 0.7 & 1.32 & 48 & 38 \cr 111 & 1 & 58.93 & 0.45 & 1.49 & 48 & 27 \cr 111 & 2 & 14.65 & 2.67 & 2.57 & 1 & 38 \cr 111 & 2 & 14.65 & 2.67 & 2.57 & 1 & 38 \cr 111 & 2 & 39.98 & 1.86 & 1.15 & 1 & 38 \cr 111 & 2 & 39.98 & 1.86 & 1.15 & 1 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = metadon Molecule 2 = bupivakain 6 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 57 & 1 & 22.85 & 1.2 & 2.42 & 54 & 48 \cr 57 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 57 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 201 & 1 & 16.15 & 1.51 & 3.36 & 53 & 48 \cr 201 & 1 & 22.85 & 1.2 & 2.42 & 54 & 48 \cr 201 & 1 & 7.43 & 1.93 & 4.64 & 23 & 48 \cr 201 & 2 & 52.89 & 1.23 & 5.78 & 53 & 1 \cr 201 & 2 & 52.89 & 1.23 & 5.78 & 53 & 1 \cr 201 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 201 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 257 & 1 & 18.3 & 1.32 & 2.98 & 48 & 28 \cr 257 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 257 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 257 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 489 & 1 & 40.2 & 3.66 & 1.45 & 23 & 1 \cr 489 & 1 & 40.2 & 3.66 & 1.45 & 23 & 1 \cr 489 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 489 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 626 & 1 & 44.08 & 3.24 & 2.53 & 23 & 34 \cr 626 & 2 & 38.83 & 2.22 & 3.73 & 54 & 34 \cr 633 & 1 & 7.43 & 1.93 & 4.64 & 23 & 48 \cr 633 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 633 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = beta-D-Gal Molecule 2 = tiazotienol 6 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 85 & 1 & 61.94 & 0.77 & 2.14 & 18 & 33 \cr 85 & 2 & 2.28 & 2.51 & 2.72 & 55 & 33 \cr 87 & 1 & 22.93 & 0.49 & 1.01 & 18 & 27 \cr 87 & 2 & 52.99 & 3.04 & 0.97 & 3 & 38 \cr 103 & 1 & 27.88 & 1.97 & 2.82 & 20 & 18 \cr 103 & 1 & 38.92 & 1.53 & 2 & 20 & 18 \cr 103 & 1 & 42.08 & 1.16 & 2.92 & 20 & 18 \cr 103 & 1 & 50.84 & 0.68 & 2.51 & 20 & 18 \cr 103 & 2 & 25.62 & 2.46 & 2.99 & 20 & 55 \cr 229 & 1 & 61.94 & 0.77 & 2.14 & 18 & 33 \cr 229 & 2 & 16.41 & 1.16 & 4.44 & 3 & 33 \cr 229 & 2 & 2.28 & 2.51 & 2.72 & 55 & 33 \cr 243 & 1 & 5.51 & 1.58 & 3.41 & 20 & 27 \cr 243 & 1 & 5.73 & 1.3 & 2.29 & 20 & 27 \cr 243 & 1 & 8.32 & 1.25 & 2.3 & 20 & 27 \cr 243 & 1 & 8.93 & 0.82 & 1.92 & 20 & 27 \cr 243 & 1 & 8.95 & 1.23 & 2.33 & 20 & 27 \cr 243 & 2 & 22.7 & 0.81 & 4 & 20 & 38 \cr 247 & 1 & 15.74 & 0.74 & 3.34 & 20 & 18 \cr 247 & 1 & 27.88 & 1.97 & 2.82 & 20 & 18 \cr 247 & 1 & 38.92 & 1.53 & 2 & 20 & 18 \cr 247 & 1 & 42.08 & 1.16 & 2.92 & 20 & 18 \cr 247 & 1 & 50.84 & 0.68 & 2.51 & 20 & 18 \cr 247 & 2 & 18.98 & 1.11 & 4.57 & 20 & 3 \cr 247 & 2 & 25.62 & 2.46 & 2.99 & 20 & 55 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = tiazotienol 6 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 85 & 1 & 46.25 & 0.36 & 2.48 & 18 & 33 \cr 85 & 2 & 2.28 & 2.51 & 2.72 & 55 & 33 \cr 87 & 1 & 26.67 & 0.55 & 1.01 & 18 & 27 \cr 87 & 2 & 52.99 & 3.04 & 0.97 & 3 & 38 \cr 103 & 1 & 30.87 & 1.93 & 2.8 & 20 & 18 \cr 103 & 1 & 43.55 & 1.24 & 2.93 & 20 & 18 \cr 103 & 1 & 48.92 & 1.36 & 1.67 & 20 & 18 \cr 103 & 1 & 54.96 & 0.75 & 2.5 & 20 & 18 \cr 103 & 2 & 25.62 & 2.46 & 2.99 & 20 & 55 \cr 229 & 1 & 46.25 & 0.36 & 2.48 & 18 & 33 \cr 229 & 2 & 16.41 & 1.16 & 4.44 & 3 & 33 \cr 229 & 2 & 2.28 & 2.51 & 2.72 & 55 & 33 \cr 243 & 1 & 11.41 & 1.08 & 1.87 & 20 & 27 \cr 243 & 1 & 11.79 & 1.2 & 2.33 & 20 & 27 \cr 243 & 1 & 14.15 & 0.85 & 1.91 & 20 & 27 \cr 243 & 1 & 5.05 & 1.37 & 2.3 & 20 & 27 \cr 243 & 1 & 6 & 1.52 & 3.4 & 20 & 27 \cr 243 & 2 & 22.7 & 0.81 & 4 & 20 & 38 \cr 247 & 1 & 18.68 & 0.71 & 3.34 & 20 & 18 \cr 247 & 1 & 30.87 & 1.93 & 2.8 & 20 & 18 \cr 247 & 1 & 43.55 & 1.24 & 2.93 & 20 & 18 \cr 247 & 1 & 54.96 & 0.75 & 2.5 & 20 & 18 \cr 247 & 2 & 18.98 & 1.11 & 4.57 & 20 & 3 \cr 247 & 2 & 25.62 & 2.46 & 2.99 & 20 & 55 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = budesonid 6 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 12.35 & 0.52 & 1.45 & 33 & 27 \cr 15 & 1 & 15.92 & 0.57 & 1.47 & 33 & 27 \cr 15 & 1 & 18.23 & 0.79 & 1.48 & 33 & 27 \cr 15 & 2 & 20.33 & 2.16 & 1.55 & 33 & 27 \cr 15 & 2 & 25.36 & 1.54 & 1.56 & 33 & 27 \cr 15 & 2 & 36.49 & 0.84 & 2.84 & 33 & 27 \cr 27 & 1 & 6.38 & 0.96 & 1.47 & 34 & 27 \cr 27 & 1 & 9.84 & 0.93 & 1.45 & 34 & 27 \cr 27 & 2 & 13.36 & 1.61 & 1.5 & 34 & 27 \cr 27 & 2 & 39.07 & 1.64 & 2.87 & 34 & 27 \cr 85 & 1 & 46.25 & 0.36 & 2.48 & 18 & 33 \cr 85 & 2 & 31.99 & 2.4 & 2.65 & 35 & 33 \cr 85 & 2 & 32.36 & 3.07 & 1.21 & 18 & 33 \cr 85 & 2 & 50.76 & 2.62 & 1.87 & 18 & 33 \cr 86 & 1 & 57.38 & 1.22 & 1.27 & 18 & 34 \cr 86 & 1 & 61.8 & 0.89 & 2.16 & 18 & 34 \cr 86 & 2 & 43.33 & 1.27 & 3.01 & 18 & 34 \cr 87 & 1 & 26.67 & 0.55 & 1.01 & 18 & 27 \cr 87 & 2 & 16.42 & 2.19 & 2.89 & 35 & 27 \cr 97 & 1 & 10.9 & 2.22 & 2.02 & 20 & 33 \cr 97 & 1 & 22.28 & 1.92 & 0.92 & 20 & 33 \cr 97 & 1 & 53.35 & 1.61 & 2.03 & 20 & 33 \cr 97 & 1 & 56.13 & 1.49 & 0.93 & 20 & 33 \cr 97 & 1 & 56.37 & 1.81 & 2.02 & 20 & 33 \cr 97 & 2 & 50.74 & 1.58 & 1.56 & 36 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = D-3-hydroxyproline 6 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 12.35 & 0.52 & 1.45 & 33 & 27 \cr 15 & 1 & 15.92 & 0.57 & 1.47 & 33 & 27 \cr 15 & 1 & 18.23 & 0.79 & 1.48 & 33 & 27 \cr 15 & 2 & 52.01 & 0.53 & 1.27 & 33 & 38 \cr 97 & 1 & 10.9 & 2.22 & 2.02 & 20 & 33 \cr 97 & 1 & 22.28 & 1.92 & 0.92 & 20 & 33 \cr 97 & 1 & 53.35 & 1.61 & 2.03 & 20 & 33 \cr 97 & 1 & 56.13 & 1.49 & 0.93 & 20 & 33 \cr 97 & 1 & 56.37 & 1.81 & 2.02 & 20 & 33 \cr 97 & 2 & 30.04 & 0.82 & 2.06 & 20 & 33 \cr 98 & 1 & 26.96 & 2.09 & 0.93 & 20 & 34 \cr 98 & 1 & 61.6 & 1.87 & 2.02 & 20 & 34 \cr 98 & 2 & 40.94 & 1.43 & 0.88 & 20 & 34 \cr 99 & 1 & 11.41 & 1.08 & 1.87 & 20 & 27 \cr 99 & 1 & 11.79 & 1.2 & 2.33 & 20 & 27 \cr 99 & 1 & 14.15 & 0.85 & 1.91 & 20 & 27 \cr 99 & 1 & 5.05 & 1.37 & 2.3 & 20 & 27 \cr 99 & 2 & 60.96 & 1.03 & 2.07 & 20 & 38 \cr 241 & 1 & 10.9 & 2.22 & 2.02 & 20 & 33 \cr 241 & 1 & 18.07 & 0.67 & 3.73 & 20 & 33 \cr 241 & 1 & 35.11 & 1.09 & 4.52 & 20 & 33 \cr 241 & 1 & 39.12 & 0.47 & 3.24 & 20 & 33 \cr 241 & 1 & 43.53 & 1.8 & 3.32 & 20 & 33 \cr 241 & 1 & 47.89 & 0.91 & 3.3 & 20 & 33 \cr 241 & 1 & 51.3 & 1.13 & 3.3 & 20 & 33 \cr 241 & 1 & 53.35 & 1.61 & 2.03 & 20 & 33 \cr 241 & 1 & 56.37 & 1.81 & 2.02 & 20 & 33 \cr 241 & 2 & 30.04 & 0.82 & 2.06 & 20 & 33 \cr 243 & 1 & 11.41 & 1.08 & 1.87 & 20 & 27 \cr 243 & 1 & 11.79 & 1.2 & 2.33 & 20 & 27 \cr 243 & 1 & 14.15 & 0.85 & 1.91 & 20 & 27 \cr 243 & 1 & 5.05 & 1.37 & 2.3 & 20 & 27 \cr 243 & 1 & 6 & 1.52 & 3.4 & 20 & 27 \cr 243 & 2 & 60.96 & 1.03 & 2.07 & 20 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = S-sulcatol Molecule 2 = R-Sulcatol 6 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 172 & 1 & 31.2 & 1.01 & 4.44 & 25 & 53 \cr 172 & 2 & 32.36 & 1.02 & 4.44 & 25 & 53 \cr 176 & 1 & 19.85 & 0.65 & 4.09 & 25 & 20 \cr 176 & 2 & 17.92 & 0.63 & 4.09 & 25 & 20 \cr 1396 & 1 & 69.66 & 2.82 & 1.37 & 20 & 53 \cr 1396 & 2 & 68.89 & 2.82 & 1.37 & 20 & 53 \cr 1828 & 1 & 69.66 & 2.82 & 1.37 & 20 & 53 \cr 1828 & 2 & 68.89 & 2.82 & 1.37 & 20 & 53 \cr 2692 & 1 & 69.66 & 2.82 & 1.37 & 20 & 53 \cr 2692 & 2 & 68.89 & 2.82 & 1.37 & 20 & 53 \cr 3124 & 1 & 69.66 & 2.82 & 1.37 & 20 & 53 \cr 3124 & 2 & 68.89 & 2.82 & 1.37 & 20 & 53 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine Molecule 2 = exo-Brevicomin 6 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 50 & 1 & 47.52 & 1.2 & 2.52 & 23 & 34 \cr 50 & 2 & 45.28 & 0.84 & 3.17 & 54 & 34 \cr 86 & 1 & 37.95 & 0.76 & 2.95 & 59 & 34 \cr 86 & 2 & 54.76 & 0.68 & 1.25 & 18 & 34 \cr 194 & 1 & 47.52 & 1.2 & 2.52 & 23 & 34 \cr 194 & 2 & 45.28 & 0.84 & 3.17 & 54 & 34 \cr 1346 & 1 & 47.52 & 1.2 & 2.52 & 23 & 34 \cr 1346 & 2 & 45.28 & 0.84 & 3.17 & 54 & 34 \cr 1490 & 1 & 47.52 & 1.2 & 2.52 & 23 & 34 \cr 1490 & 2 & 45.28 & 0.84 & 3.17 & 54 & 34 \cr 1527 & 1 & 74.05 & 0.22 & 4.11 & 59 & 38 \cr 1527 & 2 & 42.26 & 0.46 & 1.71 & 18 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = D-3-hydroxyproline Molecule 2 = beta-D-Gal 6 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 52.01 & 0.53 & 1.27 & 33 & 38 \cr 15 & 2 & 10.59 & 0.86 & 1.45 & 33 & 27 \cr 15 & 2 & 14.76 & 0.64 & 1.46 & 33 & 27 \cr 15 & 2 & 14.79 & 0.66 & 1.48 & 33 & 27 \cr 97 & 1 & 30.04 & 0.82 & 2.06 & 20 & 33 \cr 97 & 2 & 16.44 & 2.3 & 2.03 & 20 & 33 \cr 97 & 2 & 20.01 & 2.01 & 0.92 & 20 & 33 \cr 97 & 2 & 55.7 & 1.67 & 2.02 & 20 & 33 \cr 98 & 1 & 40.94 & 1.43 & 0.88 & 20 & 34 \cr 98 & 2 & 22.77 & 1.97 & 0.89 & 20 & 34 \cr 98 & 2 & 25.5 & 1.97 & 0.92 & 20 & 34 \cr 98 & 2 & 60.86 & 1.79 & 2.02 & 20 & 34 \cr 98 & 2 & 61.13 & 1.79 & 2.02 & 20 & 34 \cr 99 & 1 & 60.96 & 1.03 & 2.07 & 20 & 38 \cr 99 & 2 & 5.73 & 1.3 & 2.29 & 20 & 27 \cr 99 & 2 & 8.32 & 1.25 & 2.3 & 20 & 27 \cr 99 & 2 & 8.93 & 0.82 & 1.92 & 20 & 27 \cr 99 & 2 & 8.95 & 1.23 & 2.33 & 20 & 27 \cr 241 & 1 & 30.04 & 0.82 & 2.06 & 20 & 33 \cr 241 & 2 & 14.42 & 0.52 & 3.77 & 20 & 33 \cr 241 & 2 & 16.44 & 2.3 & 2.03 & 20 & 33 \cr 241 & 2 & 18.28 & 0.9 & 4.83 & 20 & 33 \cr 241 & 2 & 32.72 & 0.66 & 3.72 & 20 & 33 \cr 241 & 2 & 45.31 & 1.89 & 3.32 & 20 & 33 \cr 241 & 2 & 55.08 & 1.03 & 3.3 & 20 & 33 \cr 241 & 2 & 55.48 & 1.05 & 3.28 & 20 & 33 \cr 241 & 2 & 55.7 & 1.67 & 2.02 & 20 & 33 \cr 241 & 2 & 56.36 & 1.11 & 3.29 & 20 & 33 \cr 243 & 1 & 60.96 & 1.03 & 2.07 & 20 & 38 \cr 243 & 2 & 5.51 & 1.58 & 3.41 & 20 & 27 \cr 243 & 2 & 5.73 & 1.3 & 2.29 & 20 & 27 \cr 243 & 2 & 8.32 & 1.25 & 2.3 & 20 & 27 \cr 243 & 2 & 8.93 & 0.82 & 1.92 & 20 & 27 \cr 243 & 2 & 8.95 & 1.23 & 2.33 & 20 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tyrosine Molecule 2 = Dopamine 5 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 137 & 2 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 137 & 2 & 38.56 & 1.39 & 2.26 & 49 & 28 \cr 257 & 1 & 31.77 & 0.96 & 4.54 & 11 & 28 \cr 257 & 2 & 10.84 & 1.54 & 4.65 & 11 & 28 \cr 281 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 281 & 2 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 281 & 2 & 38.56 & 1.39 & 2.26 & 49 & 28 \cr 569 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 569 & 2 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 713 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 713 & 2 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = bupivakain 5 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 28.54 & 2.46 & 1.54 & 34 & 27 \cr 27 & 1 & 44.28 & 1.91 & 2.98 & 34 & 27 \cr 27 & 1 & 56.65 & 1.58 & 1.28 & 34 & 38 \cr 27 & 2 & 10.27 & 2.13 & 1.5 & 34 & 27 \cr 110 & 1 & 19.29 & 2.52 & 1.51 & 1 & 34 \cr 110 & 1 & 19.29 & 2.52 & 1.51 & 1 & 34 \cr 110 & 1 & 35.79 & 2.14 & 2.51 & 1 & 34 \cr 110 & 1 & 35.79 & 2.14 & 2.51 & 1 & 34 \cr 110 & 2 & 47.6 & 1.79 & 1.5 & 1 & 34 \cr 110 & 2 & 47.6 & 1.79 & 1.5 & 1 & 34 \cr 173 & 1 & 40.17 & 1.61 & 4.16 & 34 & 28 \cr 173 & 1 & 51.35 & 2.33 & 3 & 34 & 28 \cr 173 & 1 & 51.81 & 1.58 & 2.96 & 34 & 28 \cr 173 & 1 & 56.5 & 0.9 & 4.32 & 34 & 28 \cr 173 & 2 & 25.54 & 1.45 & 5.12 & 34 & 28 \cr 194 & 1 & 1.75 & 0.88 & 4.45 & 23 & 34 \cr 194 & 1 & 18.28 & 2.65 & 2.92 & 23 & 34 \cr 194 & 1 & 23.66 & 3.14 & 6.68 & 23 & 34 \cr 194 & 1 & 30.39 & 2.85 & 2.67 & 23 & 34 \cr 194 & 1 & 55.99 & 1.29 & 4.4 & 23 & 34 \cr 194 & 2 & 31.28 & 0.96 & 4.25 & 53 & 34 \cr 194 & 2 & 37.22 & 1.67 & 4.59 & 53 & 34 \cr 194 & 2 & 38.83 & 2.22 & 3.73 & 54 & 34 \cr 207 & 1 & 43.34 & 1.05 & 5.27 & 28 & 38 \cr 207 & 2 & 58.16 & 1.03 & 6.55 & 28 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = Nicotine2 5 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 28.54 & 2.46 & 1.54 & 34 & 27 \cr 27 & 1 & 44.28 & 1.91 & 2.98 & 34 & 27 \cr 27 & 1 & 56.65 & 1.58 & 1.28 & 34 & 38 \cr 27 & 2 & 35.83 & 1.44 & 1.25 & 34 & 38 \cr 50 & 1 & 18.28 & 2.65 & 2.92 & 23 & 34 \cr 50 & 1 & 30.39 & 2.85 & 2.67 & 23 & 34 \cr 50 & 2 & 47.62 & 1.21 & 2.52 & 23 & 34 \cr 110 & 1 & 19.29 & 2.52 & 1.51 & 1 & 34 \cr 110 & 1 & 19.29 & 2.52 & 1.51 & 1 & 34 \cr 110 & 1 & 35.79 & 2.14 & 2.51 & 1 & 34 \cr 110 & 1 & 35.79 & 2.14 & 2.51 & 1 & 34 \cr 110 & 2 & 53.44 & 1.24 & 1.4 & 1 & 34 \cr 110 & 2 & 53.44 & 1.24 & 1.4 & 1 & 34 \cr 194 & 1 & 1.75 & 0.88 & 4.45 & 23 & 34 \cr 194 & 1 & 18.28 & 2.65 & 2.92 & 23 & 34 \cr 194 & 1 & 23.66 & 3.14 & 6.68 & 23 & 34 \cr 194 & 1 & 30.39 & 2.85 & 2.67 & 23 & 34 \cr 194 & 1 & 55.99 & 1.29 & 4.4 & 23 & 34 \cr 194 & 2 & 47.62 & 1.21 & 2.52 & 23 & 34 \cr 230 & 1 & 21.05 & 1.92 & 6.95 & 18 & 34 \cr 230 & 1 & 21.44 & 1.88 & 5.81 & 18 & 34 \cr 230 & 1 & 22.13 & 2.4 & 6.43 & 18 & 34 \cr 230 & 1 & 28.27 & 2.68 & 5.59 & 18 & 34 \cr 230 & 1 & 28.4 & 2.81 & 4.66 & 18 & 34 \cr 230 & 1 & 31.6 & 0.53 & 3.52 & 18 & 34 \cr 230 & 1 & 35.8 & 3.1 & 5.4 & 18 & 34 \cr 230 & 1 & 36.31 & 2.19 & 6.09 & 18 & 34 \cr 230 & 1 & 42.33 & 2.55 & 5 & 18 & 34 \cr 230 & 2 & 39.15 & 0.79 & 2.96 & 59 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = Nicotine 5 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 28.54 & 2.46 & 1.54 & 34 & 27 \cr 27 & 1 & 44.28 & 1.91 & 2.98 & 34 & 27 \cr 27 & 1 & 56.65 & 1.58 & 1.28 & 34 & 38 \cr 27 & 2 & 32.98 & 1.45 & 1.24 & 34 & 38 \cr 50 & 1 & 18.28 & 2.65 & 2.92 & 23 & 34 \cr 50 & 1 & 30.39 & 2.85 & 2.67 & 23 & 34 \cr 50 & 2 & 47.52 & 1.2 & 2.52 & 23 & 34 \cr 110 & 1 & 19.29 & 2.52 & 1.51 & 1 & 34 \cr 110 & 1 & 19.29 & 2.52 & 1.51 & 1 & 34 \cr 110 & 1 & 35.79 & 2.14 & 2.51 & 1 & 34 \cr 110 & 1 & 35.79 & 2.14 & 2.51 & 1 & 34 \cr 110 & 2 & 53 & 1.24 & 1.41 & 1 & 34 \cr 110 & 2 & 53 & 1.24 & 1.41 & 1 & 34 \cr 194 & 1 & 1.75 & 0.88 & 4.45 & 23 & 34 \cr 194 & 1 & 18.28 & 2.65 & 2.92 & 23 & 34 \cr 194 & 1 & 23.66 & 3.14 & 6.68 & 23 & 34 \cr 194 & 1 & 30.39 & 2.85 & 2.67 & 23 & 34 \cr 194 & 1 & 55.99 & 1.29 & 4.4 & 23 & 34 \cr 194 & 2 & 47.52 & 1.2 & 2.52 & 23 & 34 \cr 230 & 1 & 21.05 & 1.92 & 6.95 & 18 & 34 \cr 230 & 1 & 21.44 & 1.88 & 5.81 & 18 & 34 \cr 230 & 1 & 22.13 & 2.4 & 6.43 & 18 & 34 \cr 230 & 1 & 28.27 & 2.68 & 5.59 & 18 & 34 \cr 230 & 1 & 28.4 & 2.81 & 4.66 & 18 & 34 \cr 230 & 1 & 31.6 & 0.53 & 3.52 & 18 & 34 \cr 230 & 1 & 35.8 & 3.1 & 5.4 & 18 & 34 \cr 230 & 1 & 36.31 & 2.19 & 6.09 & 18 & 34 \cr 230 & 1 & 42.33 & 2.55 & 5 & 18 & 34 \cr 230 & 2 & 37.95 & 0.76 & 2.95 & 59 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = tiazotienol 5 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 87 & 1 & 15.81 & 1.56 & 0.74 & 18 & 38 \cr 87 & 1 & 27.18 & 1.14 & 1.66 & 18 & 46 \cr 87 & 1 & 39.8 & 0.58 & 2.86 & 18 & 27 \cr 87 & 1 & 44.12 & 0.98 & 2.17 & 18 & 46 \cr 87 & 1 & 58.39 & 1.23 & 1.93 & 18 & 44 \cr 87 & 2 & 52.99 & 3.04 & 0.97 & 3 & 38 \cr 93 & 1 & 36.98 & 1.03 & 1.98 & 18 & 48 \cr 93 & 2 & 38.69 & 2.46 & 2.11 & 3 & 1 \cr 93 & 2 & 38.69 & 2.46 & 2.11 & 3 & 1 \cr 103 & 1 & 51.57 & 2.44 & 2.7 & 20 & 18 \cr 103 & 2 & 25.62 & 2.46 & 2.99 & 20 & 55 \cr 109 & 1 & 20.42 & 1.67 & 2.58 & 48 & 33 \cr 109 & 1 & 32.21 & 1.15 & 1.56 & 48 & 33 \cr 109 & 1 & 57.92 & 2.57 & 1.47 & 1 & 33 \cr 109 & 1 & 57.92 & 2.57 & 1.47 & 1 & 33 \cr 109 & 2 & 61.44 & 0.71 & 2.63 & 1 & 33 \cr 109 & 2 & 61.44 & 0.71 & 2.63 & 1 & 33 \cr 111 & 1 & 19.11 & 2.34 & 1.44 & 1 & 27 \cr 111 & 1 & 19.11 & 2.34 & 1.44 & 1 & 27 \cr 111 & 1 & 22.98 & 2.16 & 1.83 & 1 & 41 \cr 111 & 1 & 22.98 & 2.16 & 1.83 & 1 & 41 \cr 111 & 1 & 28.97 & 1.56 & 3.14 & 1 & 46 \cr 111 & 1 & 28.97 & 1.56 & 3.14 & 1 & 46 \cr 111 & 1 & 30.84 & 1.9 & 2.47 & 1 & 27 \cr 111 & 1 & 30.84 & 1.9 & 2.47 & 1 & 27 \cr 111 & 1 & 35.62 & 1.07 & 1.43 & 48 & 27 \cr 111 & 1 & 38.56 & 1.03 & 1.5 & 48 & 27 \cr 111 & 1 & 49.34 & 0.37 & 1.64 & 48 & 44 \cr 111 & 1 & 50.09 & 0.79 & 1.44 & 48 & 41 \cr 111 & 1 & 56.02 & 0.7 & 1.32 & 48 & 38 \cr 111 & 1 & 58.93 & 0.45 & 1.49 & 48 & 27 \cr 111 & 2 & 34.51 & 2.24 & 1.24 & 1 & 38 \cr 111 & 2 & 34.51 & 2.24 & 1.24 & 1 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = flumazenil 5 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 41 & 1 & 49.21 & 1.9 & 3.07 & 27 & 28 \cr 41 & 1 & 49.2 & 2.2 & 2.42 & 27 & 28 \cr 41 & 1 & 60.15 & 1.63 & 2.42 & 27 & 28 \cr 41 & 2 & 18.93 & 1.96 & 2.57 & 39 & 28 \cr 185 & 1 & 49.21 & 1.9 & 3.07 & 27 & 28 \cr 185 & 1 & 49.2 & 2.2 & 2.42 & 27 & 28 \cr 185 & 1 & 60.15 & 1.63 & 2.42 & 27 & 28 \cr 185 & 2 & 18.93 & 1.96 & 2.57 & 39 & 28 \cr 339 & 1 & 18.28 & 2.68 & 7.5 & 23 & 27 \cr 339 & 1 & 18.48 & 2.55 & 7.77 & 23 & 27 \cr 339 & 2 & 10.03 & 2.47 & 6.34 & 53 & 39 \cr 341 & 1 & 40.4 & 2.24 & 8.95 & 23 & 28 \cr 341 & 1 & 40.78 & 3.01 & 7.53 & 23 & 28 \cr 341 & 2 & 15.81 & 1.26 & 8.8 & 53 & 28 \cr 473 & 1 & 49.21 & 1.9 & 3.07 & 27 & 28 \cr 473 & 1 & 49.2 & 2.2 & 2.42 & 27 & 28 \cr 473 & 2 & 18.93 & 1.96 & 2.57 & 39 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = R-Seudenol 5 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 12.35 & 0.52 & 1.45 & 33 & 27 \cr 15 & 1 & 15.92 & 0.57 & 1.47 & 33 & 27 \cr 15 & 1 & 18.23 & 0.79 & 1.48 & 33 & 27 \cr 15 & 2 & 4.09 & 0.75 & 1.51 & 33 & 27 \cr 97 & 1 & 10.9 & 2.22 & 2.02 & 20 & 33 \cr 97 & 1 & 22.28 & 1.92 & 0.92 & 20 & 33 \cr 97 & 1 & 53.35 & 1.61 & 2.03 & 20 & 33 \cr 97 & 1 & 56.13 & 1.49 & 0.93 & 20 & 33 \cr 97 & 1 & 56.37 & 1.81 & 2.02 & 20 & 33 \cr 97 & 2 & 35.63 & 1.86 & 0.93 & 20 & 33 \cr 99 & 1 & 11.41 & 1.08 & 1.87 & 20 & 27 \cr 99 & 1 & 11.79 & 1.2 & 2.33 & 20 & 27 \cr 99 & 1 & 14.15 & 0.85 & 1.91 & 20 & 27 \cr 99 & 1 & 5.05 & 1.37 & 2.3 & 20 & 27 \cr 99 & 2 & 2.67 & 1.12 & 2.27 & 20 & 27 \cr 243 & 1 & 11.41 & 1.08 & 1.87 & 20 & 27 \cr 243 & 1 & 11.79 & 1.2 & 2.33 & 20 & 27 \cr 243 & 1 & 14.15 & 0.85 & 1.91 & 20 & 27 \cr 243 & 1 & 5.05 & 1.37 & 2.3 & 20 & 27 \cr 243 & 1 & 6 & 1.52 & 3.4 & 20 & 27 \cr 243 & 2 & 2.67 & 1.12 & 2.27 & 20 & 27 \cr 529 & 1 & 10.9 & 2.22 & 2.02 & 20 & 33 \cr 529 & 1 & 22.28 & 1.92 & 0.92 & 20 & 33 \cr 529 & 1 & 56.37 & 1.81 & 2.02 & 20 & 33 \cr 529 & 2 & 35.63 & 1.86 & 0.93 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Pentachlorophenol Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 5 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 77 & 1 & 0.43 & 1.35 & 3.1 & 50 & 28 \cr 77 & 1 & 5.97 & 1.66 & 3.1 & 50 & 28 \cr 77 & 1 & 6.01 & 1.66 & 3.1 & 50 & 28 \cr 77 & 1 & 6.83 & 1.46 & 3.1 & 50 & 28 \cr 77 & 1 & 6.8 & 1.46 & 3.1 & 50 & 28 \cr 77 & 2 & 0.81 & 1.16 & 3.08 & 50 & 28 \cr 137 & 1 & 0.19 & 1.33 & 2.26 & 49 & 28 \cr 137 & 2 & 14.22 & 1.33 & 2.19 & 49 & 28 \cr 221 & 1 & 0.43 & 1.35 & 3.1 & 50 & 28 \cr 221 & 1 & 5.97 & 1.66 & 3.1 & 50 & 28 \cr 221 & 1 & 6.01 & 1.66 & 3.1 & 50 & 28 \cr 221 & 1 & 6.83 & 1.46 & 3.1 & 50 & 28 \cr 221 & 1 & 6.8 & 1.46 & 3.1 & 50 & 28 \cr 221 & 2 & 0.81 & 1.16 & 3.08 & 50 & 28 \cr 281 & 1 & 0.19 & 1.33 & 2.26 & 49 & 28 \cr 281 & 2 & 14.22 & 1.33 & 2.19 & 49 & 28 \cr 2819 & 1 & 72.33 & 2.5 & 2.77 & 50 & 49 \cr 2819 & 1 & 72.37 & 2.5 & 2.77 & 50 & 49 \cr 2819 & 1 & 77.34 & 1.46 & 4.67 & 50 & 49 \cr 2819 & 1 & 77.37 & 1.45 & 4.67 & 50 & 49 \cr 2819 & 2 & 81.8 & 1.17 & 4.55 & 50 & 49 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine2 Molecule 2 = bupivakain 5 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 35.83 & 1.44 & 1.25 & 34 & 38 \cr 27 & 2 & 10.27 & 2.13 & 1.5 & 34 & 27 \cr 110 & 1 & 53.44 & 1.24 & 1.4 & 1 & 34 \cr 110 & 1 & 53.44 & 1.24 & 1.4 & 1 & 34 \cr 110 & 2 & 47.6 & 1.79 & 1.5 & 1 & 34 \cr 110 & 2 & 47.6 & 1.79 & 1.5 & 1 & 34 \cr 194 & 1 & 47.62 & 1.21 & 2.52 & 23 & 34 \cr 194 & 2 & 31.28 & 0.96 & 4.25 & 53 & 34 \cr 194 & 2 & 37.22 & 1.67 & 4.59 & 53 & 34 \cr 194 & 2 & 38.83 & 2.22 & 3.73 & 54 & 34 \cr 1353 & 1 & 68.35 & 1.89 & 1.46 & 23 & 1 \cr 1353 & 1 & 68.35 & 1.89 & 1.46 & 23 & 1 \cr 1353 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 1353 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 1406 & 1 & 53.44 & 1.24 & 1.4 & 1 & 34 \cr 1406 & 1 & 53.44 & 1.24 & 1.4 & 1 & 34 \cr 1406 & 2 & 47.6 & 1.79 & 1.5 & 1 & 34 \cr 1406 & 2 & 47.6 & 1.79 & 1.5 & 1 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine Molecule 2 = bupivakain 5 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 32.98 & 1.45 & 1.24 & 34 & 38 \cr 27 & 2 & 10.27 & 2.13 & 1.5 & 34 & 27 \cr 110 & 1 & 53 & 1.24 & 1.41 & 1 & 34 \cr 110 & 1 & 53 & 1.24 & 1.41 & 1 & 34 \cr 110 & 2 & 47.6 & 1.79 & 1.5 & 1 & 34 \cr 110 & 2 & 47.6 & 1.79 & 1.5 & 1 & 34 \cr 194 & 1 & 47.52 & 1.2 & 2.52 & 23 & 34 \cr 194 & 2 & 31.28 & 0.96 & 4.25 & 53 & 34 \cr 194 & 2 & 37.22 & 1.67 & 4.59 & 53 & 34 \cr 194 & 2 & 38.83 & 2.22 & 3.73 & 54 & 34 \cr 1353 & 1 & 69.13 & 1.88 & 1.47 & 23 & 1 \cr 1353 & 1 & 69.13 & 1.88 & 1.47 & 23 & 1 \cr 1353 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 1353 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 1406 & 1 & 53 & 1.24 & 1.41 & 1 & 34 \cr 1406 & 1 & 53 & 1.24 & 1.41 & 1 & 34 \cr 1406 & 2 & 47.6 & 1.79 & 1.5 & 1 & 34 \cr 1406 & 2 & 47.6 & 1.79 & 1.5 & 1 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Frontalin Molecule 2 = spirodioxaundecane 5 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 1383 & 1 & 46.11 & 0.39 & 1.58 & 18 & 27 \cr 1383 & 1 & 48.06 & 0.63 & 1.13 & 18 & 39 \cr 1383 & 2 & 63.81 & 0.5 & 2.25 & 18 & 27 \cr 1383 & 2 & 65.47 & 1.11 & 1.01 & 18 & 27 \cr 1387 & 1 & 59.54 & 0.56 & 1.4 & 18 & 18 \cr 1387 & 2 & 68.56 & 0.62 & 2.11 & 18 & 18 \cr 2631 & 1 & 78.23 & 0.46 & 0.56 & 39 & 27 \cr 2631 & 2 & 75.66 & 0.04 & 2.81 & 27 & 27 \cr 2679 & 1 & 85.36 & 0.35 & 1.01 & 18 & 27 \cr 2679 & 2 & 63.81 & 0.5 & 2.25 & 18 & 27 \cr 2679 & 2 & 65.47 & 1.11 & 1.01 & 18 & 27 \cr 2679 & 2 & 89.24 & 1.32 & 1 & 18 & 27 \cr 2679 & 2 & 89.57 & 0.53 & 2.59 & 18 & 27 \cr 2683 & 1 & 59.54 & 0.56 & 1.4 & 18 & 18 \cr 2683 & 2 & 68.56 & 0.62 & 2.11 & 18 & 18 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = 4-Methylheptan-3-ol Molecule 2 = R-Sulcatol 5 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 49 & 1 & 27.46 & 1.16 & 2.62 & 54 & 33 \cr 49 & 2 & 35.39 & 2.81 & 0.77 & 53 & 33 \cr 1396 & 1 & 58.28 & 1.83 & 1.72 & 20 & 54 \cr 1396 & 2 & 68.89 & 2.82 & 1.37 & 20 & 53 \cr 1828 & 1 & 58.28 & 1.83 & 1.72 & 20 & 54 \cr 1828 & 2 & 68.89 & 2.82 & 1.37 & 20 & 53 \cr 2692 & 1 & 58.28 & 1.83 & 1.72 & 20 & 54 \cr 2692 & 2 & 68.89 & 2.82 & 1.37 & 20 & 53 \cr 3124 & 1 & 58.28 & 1.83 & 1.72 & 20 & 54 \cr 3124 & 2 & 68.89 & 2.82 & 1.37 & 20 & 53 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tyrosine Molecule 2 = Piperonal 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 137 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr 281 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 281 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr 569 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 569 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr 713 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 713 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = exo-Brevicomin 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 50 & 1 & 18.28 & 2.65 & 2.92 & 23 & 34 \cr 50 & 1 & 30.39 & 2.85 & 2.67 & 23 & 34 \cr 50 & 2 & 45.28 & 0.84 & 3.17 & 54 & 34 \cr 194 & 1 & 1.75 & 0.88 & 4.45 & 23 & 34 \cr 194 & 1 & 18.28 & 2.65 & 2.92 & 23 & 34 \cr 194 & 1 & 23.66 & 3.14 & 6.68 & 23 & 34 \cr 194 & 1 & 30.39 & 2.85 & 2.67 & 23 & 34 \cr 194 & 1 & 55.99 & 1.29 & 4.4 & 23 & 34 \cr 194 & 2 & 45.28 & 0.84 & 3.17 & 54 & 34 \cr 195 & 1 & 48.96 & 2.66 & 3.55 & 23 & 38 \cr 195 & 1 & 54.77 & 1.01 & 4.83 & 23 & 38 \cr 195 & 2 & 34.58 & 0.64 & 3.41 & 54 & 27 \cr 231 & 1 & 7.71 & 1.36 & 6.7 & 18 & 38 \cr 231 & 2 & 42.26 & 0.46 & 1.71 & 18 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = simanneal 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 21.23 & 1.44 & 3.05 & 33 & 46 \cr 15 & 1 & 24.81 & 1.04 & 2.56 & 33 & 46 \cr 15 & 1 & 31.56 & 1.61 & 1.47 & 33 & 27 \cr 15 & 1 & 33.11 & 0.97 & 1.93 & 33 & 46 \cr 15 & 1 & 35.64 & 2.26 & 1.52 & 33 & 27 \cr 15 & 1 & 38.02 & 1.22 & 2.35 & 33 & 46 \cr 15 & 1 & 40.24 & 0.78 & 2.39 & 33 & 46 \cr 15 & 1 & 41.93 & 1.8 & 2.62 & 33 & 38 \cr 15 & 1 & 47.18 & 1.74 & 1.38 & 33 & 41 \cr 15 & 1 & 50.59 & 1.13 & 2.75 & 33 & 44 \cr 15 & 1 & 54.99 & 1.45 & 1.21 & 33 & 38 \cr 15 & 1 & 59.49 & 0.91 & 2.45 & 33 & 44 \cr 15 & 1 & 8.79 & 0.41 & 2.91 & 33 & 27 \cr 15 & 2 & 51.32 & 2.81 & 1.4 & 33 & 27 \cr 27 & 1 & 41.59 & 0.64 & 1.66 & 34 & 46 \cr 27 & 1 & 53.15 & 0.55 & 1.95 & 34 & 46 \cr 27 & 2 & 44.9 & 2.88 & 1.39 & 34 & 27 \cr 39 & 1 & 16.66 & 0.6 & 2.2 & 46 & 27 \cr 39 & 1 & 33.81 & 0.79 & 1.98 & 46 & 27 \cr 39 & 1 & 35.54 & 0.54 & 1.79 & 46 & 41 \cr 39 & 1 & 39.34 & 0.78 & 0.73 & 46 & 44 \cr 39 & 1 & 43.81 & 0.79 & 1 & 46 & 38 \cr 39 & 1 & 48.31 & 0.48 & 2.7 & 27 & 44 \cr 39 & 1 & 49.72 & 0.88 & 1.95 & 46 & 27 \cr 39 & 1 & 55.22 & 0.57 & 1.24 & 46 & 27 \cr 39 & 1 & 57.54 & 0.46 & 2.78 & 38 & 27 \cr 39 & 1 & 57.74 & 0.9 & 1.31 & 46 & 41 \cr 39 & 1 & 58.04 & 0.68 & 2.48 & 27 & 27 \cr 39 & 1 & 59.76 & 0.64 & 2.53 & 27 & 44 \cr 39 & 1 & 59.99 & 0.89 & 0.65 & 46 & 44 \cr 39 & 1 & 61.12 & 1.19 & 1.49 & 27 & 27 \cr 39 & 1 & 9.49 & 0.47 & 2.48 & 46 & 27 \cr 39 & 2 & 43.25 & 2.84 & 1.2 & 38 & 27 \cr 111 & 1 & 19.11 & 2.34 & 1.44 & 1 & 27 \cr 111 & 1 & 19.11 & 2.34 & 1.44 & 1 & 27 \cr 111 & 1 & 22.98 & 2.16 & 1.83 & 1 & 41 \cr 111 & 1 & 22.98 & 2.16 & 1.83 & 1 & 41 \cr 111 & 1 & 28.97 & 1.56 & 3.14 & 1 & 46 \cr 111 & 1 & 28.97 & 1.56 & 3.14 & 1 & 46 \cr 111 & 1 & 30.84 & 1.9 & 2.47 & 1 & 27 \cr 111 & 1 & 30.84 & 1.9 & 2.47 & 1 & 27 \cr 111 & 1 & 35.62 & 1.07 & 1.43 & 48 & 27 \cr 111 & 1 & 38.56 & 1.03 & 1.5 & 48 & 27 \cr 111 & 1 & 49.34 & 0.37 & 1.64 & 48 & 44 \cr 111 & 1 & 50.09 & 0.79 & 1.44 & 48 & 41 \cr 111 & 1 & 56.02 & 0.7 & 1.32 & 48 & 38 \cr 111 & 1 & 58.93 & 0.45 & 1.49 & 48 & 27 \cr 111 & 2 & 3.08 & 3.18 & 1.49 & 1 & 27 \cr 111 & 2 & 3.08 & 3.18 & 1.49 & 1 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = santene 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 21.23 & 1.44 & 3.05 & 33 & 46 \cr 15 & 1 & 24.81 & 1.04 & 2.56 & 33 & 46 \cr 15 & 1 & 31.56 & 1.61 & 1.47 & 33 & 27 \cr 15 & 1 & 33.11 & 0.97 & 1.93 & 33 & 46 \cr 15 & 1 & 35.64 & 2.26 & 1.52 & 33 & 27 \cr 15 & 1 & 38.02 & 1.22 & 2.35 & 33 & 46 \cr 15 & 1 & 40.24 & 0.78 & 2.39 & 33 & 46 \cr 15 & 1 & 41.93 & 1.8 & 2.62 & 33 & 38 \cr 15 & 1 & 47.18 & 1.74 & 1.38 & 33 & 41 \cr 15 & 1 & 50.59 & 1.13 & 2.75 & 33 & 44 \cr 15 & 1 & 54.99 & 1.45 & 1.21 & 33 & 38 \cr 15 & 1 & 59.49 & 0.91 & 2.45 & 33 & 44 \cr 15 & 1 & 8.79 & 0.41 & 2.91 & 33 & 27 \cr 15 & 2 & 41.05 & 0.87 & 1.22 & 33 & 38 \cr 27 & 1 & 41.59 & 0.64 & 1.66 & 34 & 46 \cr 27 & 1 & 53.15 & 0.55 & 1.95 & 34 & 46 \cr 27 & 2 & 40.35 & 0.88 & 1.22 & 34 & 38 \cr 39 & 1 & 16.66 & 0.6 & 2.2 & 46 & 27 \cr 39 & 1 & 33.81 & 0.79 & 1.98 & 46 & 27 \cr 39 & 1 & 35.54 & 0.54 & 1.79 & 46 & 41 \cr 39 & 1 & 39.34 & 0.78 & 0.73 & 46 & 44 \cr 39 & 1 & 43.81 & 0.79 & 1 & 46 & 38 \cr 39 & 1 & 48.31 & 0.48 & 2.7 & 27 & 44 \cr 39 & 1 & 49.72 & 0.88 & 1.95 & 46 & 27 \cr 39 & 1 & 55.22 & 0.57 & 1.24 & 46 & 27 \cr 39 & 1 & 57.54 & 0.46 & 2.78 & 38 & 27 \cr 39 & 1 & 57.74 & 0.9 & 1.31 & 46 & 41 \cr 39 & 1 & 58.04 & 0.68 & 2.48 & 27 & 27 \cr 39 & 1 & 59.76 & 0.64 & 2.53 & 27 & 44 \cr 39 & 1 & 59.99 & 0.89 & 0.65 & 46 & 44 \cr 39 & 1 & 61.12 & 1.19 & 1.49 & 27 & 27 \cr 39 & 1 & 9.49 & 0.47 & 2.48 & 46 & 27 \cr 39 & 2 & 50.15 & 0.74 & 0.99 & 38 & 38 \cr 51 & 1 & 14.73 & 3.05 & 2.92 & 23 & 27 \cr 51 & 1 & 21.35 & 1.19 & 2.9 & 31 & 46 \cr 51 & 1 & 43.96 & 1.35 & 2.9 & 31 & 27 \cr 51 & 1 & 50.03 & 2.08 & 1.44 & 31 & 27 \cr 51 & 1 & 55.49 & 1.51 & 2.86 & 31 & 41 \cr 51 & 2 & 58.21 & 0.56 & 1.22 & 31 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = R-Seudenol 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 21.23 & 1.44 & 3.05 & 33 & 46 \cr 15 & 1 & 24.81 & 1.04 & 2.56 & 33 & 46 \cr 15 & 1 & 31.56 & 1.61 & 1.47 & 33 & 27 \cr 15 & 1 & 33.11 & 0.97 & 1.93 & 33 & 46 \cr 15 & 1 & 35.64 & 2.26 & 1.52 & 33 & 27 \cr 15 & 1 & 38.02 & 1.22 & 2.35 & 33 & 46 \cr 15 & 1 & 40.24 & 0.78 & 2.39 & 33 & 46 \cr 15 & 1 & 41.93 & 1.8 & 2.62 & 33 & 38 \cr 15 & 1 & 47.18 & 1.74 & 1.38 & 33 & 41 \cr 15 & 1 & 50.59 & 1.13 & 2.75 & 33 & 44 \cr 15 & 1 & 54.99 & 1.45 & 1.21 & 33 & 38 \cr 15 & 1 & 59.49 & 0.91 & 2.45 & 33 & 44 \cr 15 & 1 & 8.79 & 0.41 & 2.91 & 33 & 27 \cr 15 & 2 & 4.09 & 0.75 & 1.51 & 33 & 27 \cr 51 & 1 & 14.73 & 3.05 & 2.92 & 23 & 27 \cr 51 & 1 & 21.35 & 1.19 & 2.9 & 31 & 46 \cr 51 & 1 & 43.96 & 1.35 & 2.9 & 31 & 27 \cr 51 & 1 & 50.03 & 2.08 & 1.44 & 31 & 27 \cr 51 & 1 & 55.49 & 1.51 & 2.86 & 31 & 41 \cr 51 & 2 & 1.87 & 0.76 & 1.41 & 31 & 27 \cr 97 & 1 & 37.38 & 2.57 & 2.06 & 20 & 33 \cr 97 & 1 & 52.91 & 3.16 & 0.89 & 20 & 33 \cr 97 & 2 & 35.63 & 1.86 & 0.93 & 20 & 33 \cr 99 & 1 & 33.79 & 2.49 & 2.16 & 20 & 27 \cr 99 & 1 & 34.1 & 2.1 & 2.99 & 20 & 38 \cr 99 & 2 & 2.67 & 1.12 & 2.27 & 20 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = D-3-hydroxyproline 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 14 & 1 & 52.69 & 1.71 & 1.57 & 33 & 34 \cr 14 & 2 & 39.7 & 0.43 & 1.54 & 33 & 34 \cr 15 & 1 & 21.23 & 1.44 & 3.05 & 33 & 46 \cr 15 & 1 & 24.81 & 1.04 & 2.56 & 33 & 46 \cr 15 & 1 & 31.56 & 1.61 & 1.47 & 33 & 27 \cr 15 & 1 & 33.11 & 0.97 & 1.93 & 33 & 46 \cr 15 & 1 & 35.64 & 2.26 & 1.52 & 33 & 27 \cr 15 & 1 & 38.02 & 1.22 & 2.35 & 33 & 46 \cr 15 & 1 & 40.24 & 0.78 & 2.39 & 33 & 46 \cr 15 & 1 & 41.93 & 1.8 & 2.62 & 33 & 38 \cr 15 & 1 & 47.18 & 1.74 & 1.38 & 33 & 41 \cr 15 & 1 & 50.59 & 1.13 & 2.75 & 33 & 44 \cr 15 & 1 & 54.99 & 1.45 & 1.21 & 33 & 38 \cr 15 & 1 & 59.49 & 0.91 & 2.45 & 33 & 44 \cr 15 & 1 & 8.79 & 0.41 & 2.91 & 33 & 27 \cr 15 & 2 & 52.01 & 0.53 & 1.27 & 33 & 38 \cr 97 & 1 & 37.38 & 2.57 & 2.06 & 20 & 33 \cr 97 & 1 & 52.91 & 3.16 & 0.89 & 20 & 33 \cr 97 & 2 & 30.04 & 0.82 & 2.06 & 20 & 33 \cr 99 & 1 & 33.79 & 2.49 & 2.16 & 20 & 27 \cr 99 & 1 & 34.1 & 2.1 & 2.99 & 20 & 38 \cr 99 & 2 & 60.96 & 1.03 & 2.07 & 20 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = metadon Molecule 2 = maprotilin 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 113 & 1 & 18.3 & 1.32 & 2.98 & 48 & 28 \cr 113 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 113 & 2 & 15.05 & 1.01 & 2.94 & 48 & 28 \cr 113 & 2 & 18.68 & 1.69 & 2.95 & 48 & 28 \cr 201 & 1 & 16.15 & 1.51 & 3.36 & 53 & 48 \cr 201 & 1 & 22.85 & 1.2 & 2.42 & 54 & 48 \cr 201 & 1 & 7.43 & 1.93 & 4.64 & 23 & 48 \cr 201 & 2 & 10.02 & 3.17 & 6.42 & 23 & 48 \cr 257 & 1 & 18.3 & 1.32 & 2.98 & 48 & 28 \cr 257 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 257 & 2 & 15.05 & 1.01 & 2.94 & 48 & 28 \cr 257 & 2 & 18.68 & 1.69 & 2.95 & 48 & 28 \cr 633 & 1 & 7.43 & 1.93 & 4.64 & 23 & 48 \cr 633 & 2 & 10.02 & 3.17 & 6.42 & 23 & 48 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = metadon Molecule 2 = benzocaine 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 113 & 1 & 18.3 & 1.32 & 2.98 & 48 & 28 \cr 113 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 113 & 2 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr 257 & 1 & 18.3 & 1.32 & 2.98 & 48 & 28 \cr 257 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 257 & 2 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr 545 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 545 & 2 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr 689 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 689 & 2 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = lofepramin 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 15.05 & 1.01 & 2.94 & 48 & 28 \cr 257 & 1 & 18.68 & 1.69 & 2.95 & 48 & 28 \cr 257 & 2 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 257 & 2 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 339 & 1 & 18.28 & 2.68 & 7.5 & 23 & 27 \cr 339 & 1 & 18.48 & 2.55 & 7.77 & 23 & 27 \cr 339 & 2 & 4.23 & 2.29 & 13.92 & 53 & 39 \cr 339 & 2 & 57.42 & 1.49 & 7.41 & 23 & 39 \cr 341 & 1 & 40.4 & 2.24 & 8.95 & 23 & 28 \cr 341 & 1 & 40.78 & 3.01 & 7.53 & 23 & 28 \cr 341 & 2 & 18.87 & 1.02 & 8.23 & 23 & 28 \cr 341 & 2 & 35.93 & 3.04 & 13.23 & 53 & 28 \cr 341 & 2 & 38.73 & 2.75 & 13.88 & 53 & 28 \cr 345 & 1 & 10.02 & 3.17 & 6.42 & 23 & 48 \cr 345 & 2 & 4.15 & 3.09 & 12.33 & 53 & 1 \cr 345 & 2 & 4.15 & 3.09 & 12.33 & 53 & 1 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = fysostigmin 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 41 & 1 & 49.21 & 1.9 & 3.07 & 27 & 28 \cr 41 & 1 & 49.2 & 2.2 & 2.42 & 27 & 28 \cr 41 & 1 & 60.15 & 1.63 & 2.42 & 27 & 28 \cr 41 & 2 & 60.17 & 0.58 & 2.17 & 38 & 28 \cr 111 & 1 & 31.39 & 1.03 & 1.43 & 48 & 27 \cr 111 & 1 & 40.7 & 0.85 & 1.43 & 48 & 27 \cr 111 & 2 & 14.65 & 2.67 & 2.57 & 1 & 38 \cr 111 & 2 & 14.65 & 2.67 & 2.57 & 1 & 38 \cr 111 & 2 & 39.98 & 1.86 & 1.15 & 1 & 38 \cr 111 & 2 & 39.98 & 1.86 & 1.15 & 1 & 38 \cr 113 & 1 & 15.05 & 1.01 & 2.94 & 48 & 28 \cr 113 & 1 & 18.68 & 1.69 & 2.95 & 48 & 28 \cr 113 & 2 & 43.13 & 1.14 & 2.72 & 1 & 28 \cr 113 & 2 & 43.13 & 1.14 & 2.72 & 1 & 28 \cr 185 & 1 & 49.21 & 1.9 & 3.07 & 27 & 28 \cr 185 & 1 & 49.2 & 2.2 & 2.42 & 27 & 28 \cr 185 & 1 & 60.15 & 1.63 & 2.42 & 27 & 28 \cr 185 & 2 & 16.06 & 1.12 & 3.94 & 38 & 28 \cr 185 & 2 & 60.17 & 0.58 & 2.17 & 38 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = bupivakain 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 201 & 1 & 10.02 & 3.17 & 6.42 & 23 & 48 \cr 201 & 2 & 52.89 & 1.23 & 5.78 & 53 & 1 \cr 201 & 2 & 52.89 & 1.23 & 5.78 & 53 & 1 \cr 201 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 201 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 257 & 1 & 15.05 & 1.01 & 2.94 & 48 & 28 \cr 257 & 1 & 18.68 & 1.69 & 2.95 & 48 & 28 \cr 257 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 257 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 633 & 1 & 10.02 & 3.17 & 6.42 & 23 & 48 \cr 633 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 633 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 1407 & 1 & 40.7 & 0.85 & 1.43 & 48 & 27 \cr 1407 & 2 & 68.64 & 2.53 & 1.45 & 1 & 27 \cr 1407 & 2 & 68.64 & 2.53 & 1.45 & 1 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = lofepramin Molecule 2 = bupivakain 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 57 & 1 & 48.85 & 2.64 & 1.45 & 23 & 1 \cr 57 & 1 & 48.85 & 2.64 & 1.45 & 23 & 1 \cr 57 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 57 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 257 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 257 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 257 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 257 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 401 & 1 & 15.47 & 1.49 & 7.27 & 1 & 28 \cr 401 & 1 & 15.47 & 1.49 & 7.27 & 1 & 28 \cr 401 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 401 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 401 & 1 & 8.64 & 1.98 & 10.07 & 1 & 28 \cr 401 & 1 & 8.64 & 1.98 & 10.07 & 1 & 28 \cr 401 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 401 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 489 & 1 & 48.85 & 2.64 & 1.45 & 23 & 1 \cr 489 & 1 & 48.85 & 2.64 & 1.45 & 23 & 1 \cr 489 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 489 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = kokain Molecule 2 = flumazenil 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 3 & 1 & 57.06 & 1.21 & 2.91 & 9 & 27 \cr 3 & 2 & 35.19 & 1.39 & 1.67 & 7 & 39 \cr 48 & 1 & 57.83 & 2.98 & 1.57 & 23 & 9 \cr 48 & 2 & 50.47 & 2.53 & 1.56 & 23 & 7 \cr 144 & 1 & 32.22 & 0.82 & 3.82 & 9 & 9 \cr 144 & 2 & 52.89 & 1.79 & 5.3 & 9 & 7 \cr 147 & 1 & 43.25 & 1.51 & 3.74 & 9 & 38 \cr 147 & 1 & 57.06 & 1.21 & 2.91 & 9 & 27 \cr 147 & 2 & 7.35 & 1.59 & 4.82 & 9 & 39 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = kokain Molecule 2 = budesonid 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 38.9 & 2.87 & 1.45 & 33 & 27 \cr 15 & 2 & 20.33 & 2.16 & 1.55 & 33 & 27 \cr 15 & 2 & 25.36 & 1.54 & 1.56 & 33 & 27 \cr 15 & 2 & 36.49 & 0.84 & 2.84 & 33 & 27 \cr 26 & 1 & 37.66 & 1.87 & 2.61 & 34 & 34 \cr 26 & 2 & 45.22 & 1.06 & 2.95 & 34 & 34 \cr 27 & 1 & 33.83 & 1.98 & 2.6 & 34 & 38 \cr 27 & 1 & 35.66 & 1.69 & 1.52 & 34 & 27 \cr 27 & 1 & 61.9 & 2.6 & 1.45 & 34 & 27 \cr 27 & 2 & 13.36 & 1.61 & 1.5 & 34 & 27 \cr 27 & 2 & 39.07 & 1.64 & 2.87 & 34 & 27 \cr 39 & 1 & 48.7 & 2.71 & 1.23 & 38 & 27 \cr 39 & 2 & 29.7 & 1.74 & 2.52 & 27 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = kokain Molecule 2 = beta-D-Gal 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 38.9 & 2.87 & 1.45 & 33 & 27 \cr 15 & 2 & 10.59 & 0.86 & 1.45 & 33 & 27 \cr 15 & 2 & 14.76 & 0.64 & 1.46 & 33 & 27 \cr 15 & 2 & 14.79 & 0.66 & 1.48 & 33 & 27 \cr 25 & 1 & 24.57 & 2.22 & 2.64 & 34 & 33 \cr 25 & 2 & 57.07 & 0.17 & 2.94 & 34 & 33 \cr 27 & 1 & 33.83 & 1.98 & 2.6 & 34 & 38 \cr 27 & 1 & 35.66 & 1.69 & 1.52 & 34 & 27 \cr 27 & 1 & 61.9 & 2.6 & 1.45 & 34 & 27 \cr 27 & 2 & 11.6 & 0.85 & 1.46 & 34 & 27 \cr 27 & 2 & 12.58 & 0.84 & 1.48 & 34 & 27 \cr 169 & 1 & 24.57 & 2.22 & 2.64 & 34 & 33 \cr 169 & 2 & 57.07 & 0.17 & 2.94 & 34 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = prazikvantel 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 39 & 1 & 32.36 & 2.19 & 1.96 & 38 & 38 \cr 39 & 2 & 30.56 & 1.71 & 2.46 & 27 & 27 \cr 159 & 1 & 6.74 & 1.33 & 5.55 & 22 & 38 \cr 159 & 2 & 19.91 & 2.35 & 5.25 & 33 & 27 \cr 183 & 1 & 32.36 & 2.19 & 1.96 & 38 & 38 \cr 183 & 2 & 20.06 & 2.45 & 5.25 & 27 & 27 \cr 183 & 2 & 24.21 & 2.13 & 4.32 & 27 & 27 \cr 183 & 2 & 30.56 & 1.71 & 2.46 & 27 & 27 \cr 195 & 1 & 29.19 & 2.47 & 2.64 & 23 & 38 \cr 195 & 2 & 19.28 & 2.73 & 5.16 & 31 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = flumazenil 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 41 & 1 & 60.17 & 0.58 & 2.17 & 38 & 28 \cr 41 & 2 & 18.93 & 1.96 & 2.57 & 39 & 28 \cr 51 & 1 & 29.19 & 2.47 & 2.64 & 23 & 38 \cr 51 & 2 & 30.04 & 1.71 & 2.98 & 23 & 39 \cr 185 & 1 & 16.06 & 1.12 & 3.94 & 38 & 28 \cr 185 & 1 & 60.17 & 0.58 & 2.17 & 38 & 28 \cr 185 & 2 & 18.93 & 1.96 & 2.57 & 39 & 28 \cr 195 & 1 & 29.19 & 2.47 & 2.64 & 23 & 38 \cr 195 & 2 & 10.03 & 2.47 & 6.34 & 53 & 39 \cr 195 & 2 & 30.04 & 1.71 & 2.98 & 23 & 39 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = beta-D-Gal 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 13.71 & 2.07 & 1.26 & 33 & 38 \cr 15 & 2 & 10.59 & 0.86 & 1.45 & 33 & 27 \cr 15 & 2 & 14.76 & 0.64 & 1.46 & 33 & 27 \cr 15 & 2 & 14.79 & 0.66 & 1.48 & 33 & 27 \cr 97 & 1 & 60.26 & 2.21 & 1.55 & 36 & 33 \cr 97 & 2 & 16.44 & 2.3 & 2.03 & 20 & 33 \cr 97 & 2 & 20.01 & 2.01 & 0.92 & 20 & 33 \cr 97 & 2 & 55.7 & 1.67 & 2.02 & 20 & 33 \cr 99 & 1 & 24.93 & 2.49 & 1.24 & 36 & 38 \cr 99 & 2 & 5.73 & 1.3 & 2.29 & 20 & 27 \cr 99 & 2 & 8.32 & 1.25 & 2.3 & 20 & 27 \cr 99 & 2 & 8.93 & 0.82 & 1.92 & 20 & 27 \cr 99 & 2 & 8.95 & 1.23 & 2.33 & 20 & 27 \cr 157 & 1 & 14.77 & 0.73 & 6.76 & 22 & 33 \cr 157 & 2 & 57.83 & 0.22 & 2.91 & 33 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = R-Seudenol 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 13.71 & 2.07 & 1.26 & 33 & 38 \cr 15 & 2 & 4.09 & 0.75 & 1.51 & 33 & 27 \cr 51 & 1 & 29.19 & 2.47 & 2.64 & 23 & 38 \cr 51 & 2 & 1.87 & 0.76 & 1.41 & 31 & 27 \cr 97 & 1 & 60.26 & 2.21 & 1.55 & 36 & 33 \cr 97 & 2 & 35.63 & 1.86 & 0.93 & 20 & 33 \cr 99 & 1 & 24.93 & 2.49 & 1.24 & 36 & 38 \cr 99 & 2 & 2.67 & 1.12 & 2.27 & 20 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = flumazenil Molecule 2 = prazikvantel 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 3 & 1 & 35.19 & 1.39 & 1.67 & 7 & 39 \cr 3 & 2 & 15.06 & 1.6 & 1.49 & 7 & 27 \cr 144 & 1 & 52.89 & 1.79 & 5.3 & 9 & 7 \cr 144 & 2 & 51 & 0.87 & 3.37 & 7 & 7 \cr 147 & 1 & 7.35 & 1.59 & 4.82 & 9 & 39 \cr 147 & 2 & 19.07 & 1.56 & 5.39 & 7 & 27 \cr 147 & 2 & 46.68 & 2.22 & 6.41 & 7 & 27 \cr 147 & 2 & 57.35 & 2.63 & 4.3 & 7 & 27 \cr 147 & 2 & 6.97 & 0.76 & 4.16 & 7 & 27 \cr 147 & 2 & 8.94 & 3.14 & 3.74 & 7 & 27 \cr 195 & 1 & 10.03 & 2.47 & 6.34 & 53 & 39 \cr 195 & 1 & 30.04 & 1.71 & 2.98 & 23 & 39 \cr 195 & 2 & 19.28 & 2.73 & 5.16 & 31 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = exo-Brevicomin Molecule 2 = spirodioxaundecane 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 1383 & 1 & 42.26 & 0.46 & 1.71 & 18 & 27 \cr 1383 & 1 & 62.84 & 0.94 & 0.96 & 18 & 27 \cr 1383 & 2 & 63.81 & 0.5 & 2.25 & 18 & 27 \cr 1383 & 2 & 65.47 & 1.11 & 1.01 & 18 & 27 \cr 1387 & 1 & 53.57 & 0.2 & 1.4 & 18 & 18 \cr 1387 & 2 & 68.56 & 0.62 & 2.11 & 18 & 18 \cr 1527 & 1 & 42.26 & 0.46 & 1.71 & 18 & 27 \cr 1527 & 2 & 63.81 & 0.5 & 2.25 & 18 & 27 \cr 2679 & 1 & 62.84 & 0.94 & 0.96 & 18 & 27 \cr 2679 & 2 & 63.81 & 0.5 & 2.25 & 18 & 27 \cr 2679 & 2 & 65.47 & 1.11 & 1.01 & 18 & 27 \cr 2679 & 2 & 89.24 & 1.32 & 1 & 18 & 27 \cr 2679 & 2 & 89.57 & 0.53 & 2.59 & 18 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = budesonid Molecule 2 = santene 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 20.33 & 2.16 & 1.55 & 33 & 27 \cr 15 & 1 & 25.36 & 1.54 & 1.56 & 33 & 27 \cr 15 & 1 & 36.49 & 0.84 & 2.84 & 33 & 27 \cr 15 & 2 & 41.05 & 0.87 & 1.22 & 33 & 38 \cr 16 & 1 & 15.08 & 2.87 & 3.04 & 33 & 31 \cr 16 & 2 & 59.98 & 0.38 & 2.31 & 33 & 31 \cr 27 & 1 & 13.36 & 1.61 & 1.5 & 34 & 27 \cr 27 & 1 & 39.07 & 1.64 & 2.87 & 34 & 27 \cr 27 & 2 & 40.35 & 0.88 & 1.22 & 34 & 38 \cr 39 & 1 & 29.7 & 1.74 & 2.52 & 27 & 27 \cr 39 & 2 & 50.15 & 0.74 & 0.99 & 38 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = beta-D-Gal Molecule 2 = bensatropin 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 10.59 & 0.86 & 1.45 & 33 & 27 \cr 15 & 1 & 14.76 & 0.64 & 1.46 & 33 & 27 \cr 15 & 1 & 14.79 & 0.66 & 1.48 & 33 & 27 \cr 15 & 2 & 56.88 & 3.18 & 1.44 & 33 & 27 \cr 87 & 1 & 22.93 & 0.49 & 1.01 & 18 & 27 \cr 87 & 2 & 10.34 & 1.59 & 2.55 & 18 & 27 \cr 229 & 1 & 61.94 & 0.77 & 2.14 & 18 & 33 \cr 229 & 2 & 7.87 & 1.97 & 3.31 & 18 & 33 \cr 230 & 1 & 44.03 & 0.42 & 2.47 & 18 & 34 \cr 230 & 2 & 10.84 & 1.95 & 3.49 & 18 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = beta-D-Gal Molecule 2 = R-Seudenol 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 10.59 & 0.86 & 1.45 & 33 & 27 \cr 15 & 1 & 14.76 & 0.64 & 1.46 & 33 & 27 \cr 15 & 1 & 14.79 & 0.66 & 1.48 & 33 & 27 \cr 15 & 2 & 4.09 & 0.75 & 1.51 & 33 & 27 \cr 97 & 1 & 16.44 & 2.3 & 2.03 & 20 & 33 \cr 97 & 1 & 20.01 & 2.01 & 0.92 & 20 & 33 \cr 97 & 1 & 55.7 & 1.67 & 2.02 & 20 & 33 \cr 97 & 2 & 35.63 & 1.86 & 0.93 & 20 & 33 \cr 99 & 1 & 5.73 & 1.3 & 2.29 & 20 & 27 \cr 99 & 1 & 8.32 & 1.25 & 2.3 & 20 & 27 \cr 99 & 1 & 8.93 & 0.82 & 1.92 & 20 & 27 \cr 99 & 1 & 8.95 & 1.23 & 2.33 & 20 & 27 \cr 99 & 2 & 2.67 & 1.12 & 2.27 & 20 & 27 \cr 243 & 1 & 5.51 & 1.58 & 3.41 & 20 & 27 \cr 243 & 1 & 5.73 & 1.3 & 2.29 & 20 & 27 \cr 243 & 1 & 8.32 & 1.25 & 2.3 & 20 & 27 \cr 243 & 1 & 8.93 & 0.82 & 1.92 & 20 & 27 \cr 243 & 1 & 8.95 & 1.23 & 2.33 & 20 & 27 \cr 243 & 2 & 2.67 & 1.12 & 2.27 & 20 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = bensatropin Molecule 2 = tiazotienol 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 87 & 1 & 10.34 & 1.59 & 2.55 & 18 & 27 \cr 87 & 2 & 52.99 & 3.04 & 0.97 & 3 & 38 \cr 229 & 1 & 7.87 & 1.97 & 3.31 & 18 & 33 \cr 229 & 2 & 16.41 & 1.16 & 4.44 & 3 & 33 \cr 229 & 2 & 2.28 & 2.51 & 2.72 & 55 & 33 \cr 231 & 1 & 10.34 & 1.59 & 2.55 & 18 & 27 \cr 231 & 2 & 57.57 & 1.06 & 6.38 & 55 & 38 \cr 237 & 1 & 7.6 & 2.25 & 3.9 & 18 & 1 \cr 237 & 1 & 7.6 & 2.25 & 3.9 & 18 & 1 \cr 237 & 2 & 38.69 & 2.46 & 2.11 & 3 & 1 \cr 237 & 2 & 38.69 & 2.46 & 2.11 & 3 & 1 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = kokain 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 12.35 & 0.52 & 1.45 & 33 & 27 \cr 15 & 1 & 15.92 & 0.57 & 1.47 & 33 & 27 \cr 15 & 1 & 18.23 & 0.79 & 1.48 & 33 & 27 \cr 15 & 2 & 38.9 & 2.87 & 1.45 & 33 & 27 \cr 25 & 1 & 28.44 & 0.26 & 2.92 & 34 & 33 \cr 25 & 1 & 38.89 & 0.23 & 2.93 & 34 & 33 \cr 25 & 2 & 24.57 & 2.22 & 2.64 & 34 & 33 \cr 27 & 1 & 6.38 & 0.96 & 1.47 & 34 & 27 \cr 27 & 1 & 9.84 & 0.93 & 1.45 & 34 & 27 \cr 27 & 2 & 33.83 & 1.98 & 2.6 & 34 & 38 \cr 27 & 2 & 35.66 & 1.69 & 1.52 & 34 & 27 \cr 27 & 2 & 61.9 & 2.6 & 1.45 & 34 & 27 \cr 169 & 1 & 28.44 & 0.26 & 2.92 & 34 & 33 \cr 169 & 1 & 38.89 & 0.23 & 2.93 & 34 & 33 \cr 169 & 2 & 24.57 & 2.22 & 2.64 & 34 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = bensatropin 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 12.35 & 0.52 & 1.45 & 33 & 27 \cr 15 & 1 & 15.92 & 0.57 & 1.47 & 33 & 27 \cr 15 & 1 & 18.23 & 0.79 & 1.48 & 33 & 27 \cr 15 & 2 & 56.88 & 3.18 & 1.44 & 33 & 27 \cr 87 & 1 & 26.67 & 0.55 & 1.01 & 18 & 27 \cr 87 & 2 & 10.34 & 1.59 & 2.55 & 18 & 27 \cr 229 & 1 & 46.25 & 0.36 & 2.48 & 18 & 33 \cr 229 & 2 & 7.87 & 1.97 & 3.31 & 18 & 33 \cr 230 & 1 & 61.8 & 0.89 & 2.16 & 18 & 34 \cr 230 & 2 & 10.84 & 1.95 & 3.49 & 18 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = S-sulcatol Molecule 2 = 4-Methylheptan-3-ol 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 1396 & 1 & 69.66 & 2.82 & 1.37 & 20 & 53 \cr 1396 & 2 & 58.28 & 1.83 & 1.72 & 20 & 54 \cr 1828 & 1 & 69.66 & 2.82 & 1.37 & 20 & 53 \cr 1828 & 2 & 58.28 & 1.83 & 1.72 & 20 & 54 \cr 2692 & 1 & 69.66 & 2.82 & 1.37 & 20 & 53 \cr 2692 & 2 & 58.28 & 1.83 & 1.72 & 20 & 54 \cr 3124 & 1 & 69.66 & 2.82 & 1.37 & 20 & 53 \cr 3124 & 2 & 58.28 & 1.83 & 1.72 & 20 & 54 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Frontalin Molecule 2 = budesonid 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 44.33 & 0.6 & 1.37 & 34 & 39 \cr 27 & 1 & 52.52 & 0.63 & 1.4 & 34 & 27 \cr 27 & 2 & 13.36 & 1.61 & 1.5 & 34 & 27 \cr 27 & 2 & 39.07 & 1.64 & 2.87 & 34 & 27 \cr 86 & 1 & 55.6 & 0.74 & 1.22 & 18 & 34 \cr 86 & 2 & 43.33 & 1.27 & 3.01 & 18 & 34 \cr 87 & 1 & 29.35 & 0.08 & 1.13 & 18 & 39 \cr 87 & 1 & 46.11 & 0.39 & 1.58 & 18 & 27 \cr 87 & 1 & 48.06 & 0.63 & 1.13 & 18 & 39 \cr 87 & 2 & 16.42 & 2.19 & 2.89 & 35 & 27 \cr 91 & 1 & 59.54 & 0.56 & 1.4 & 18 & 18 \cr 91 & 2 & 57.11 & 2.88 & 1.34 & 18 & 18 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Frontalin Molecule 2 = Piperonal 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 87 & 1 & 29.35 & 0.08 & 1.13 & 18 & 39 \cr 87 & 1 & 46.11 & 0.39 & 1.58 & 18 & 27 \cr 87 & 1 & 48.06 & 0.63 & 1.13 & 18 & 39 \cr 87 & 2 & 56.94 & 2.05 & 0.73 & 18 & 38 \cr 1383 & 1 & 46.11 & 0.39 & 1.58 & 18 & 27 \cr 1383 & 1 & 48.06 & 0.63 & 1.13 & 18 & 39 \cr 1383 & 2 & 56.94 & 2.05 & 0.73 & 18 & 38 \cr 1383 & 2 & 67.21 & 1.98 & 0.73 & 18 & 38 \cr 2679 & 1 & 85.36 & 0.35 & 1.01 & 18 & 27 \cr 2679 & 2 & 67.21 & 1.98 & 0.73 & 18 & 38 \cr 2683 & 1 & 59.54 & 0.56 & 1.4 & 18 & 18 \cr 2683 & 2 & 85.02 & 2.1 & 1.38 & 18 & 18 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = Piperonal 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 137 & 1 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 137 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr 281 & 1 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 281 & 1 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 281 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr 569 & 1 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 569 & 1 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 569 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr 713 & 1 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 713 & 1 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 713 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = Dopamine 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 137 & 1 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 137 & 2 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 137 & 2 & 38.56 & 1.39 & 2.26 & 49 & 28 \cr 281 & 1 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 281 & 1 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 281 & 2 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 281 & 2 & 38.56 & 1.39 & 2.26 & 49 & 28 \cr 569 & 1 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 569 & 1 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 569 & 2 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 713 & 1 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 713 & 1 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 713 & 2 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Dopamine Molecule 2 = Piperonal 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 137 & 1 & 38.56 & 1.39 & 2.26 & 49 & 28 \cr 137 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr 281 & 1 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 281 & 1 & 38.56 & 1.39 & 2.26 & 49 & 28 \cr 281 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr 569 & 1 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 569 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr 713 & 1 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 713 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = D-tartarate Molecule 2 = D-3-hydroxyproline 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 34.94 & 0.28 & 2.05 & 20 & 33 \cr 97 & 1 & 56.45 & 0.96 & 0.88 & 20 & 33 \cr 97 & 2 & 30.04 & 0.82 & 2.06 & 20 & 33 \cr 121 & 1 & 32.01 & 1.45 & 1.96 & 12 & 33 \cr 121 & 1 & 33.54 & 1.01 & 2.86 & 12 & 33 \cr 121 & 2 & 26.79 & 1.15 & 1.96 & 12 & 33 \cr 241 & 1 & 34.94 & 0.28 & 2.05 & 20 & 33 \cr 241 & 2 & 30.04 & 0.82 & 2.06 & 20 & 33 \cr 265 & 1 & 32.01 & 1.45 & 1.96 & 12 & 33 \cr 265 & 1 & 33.54 & 1.01 & 2.86 & 12 & 33 \cr 265 & 2 & 26.79 & 1.15 & 1.96 & 12 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = D-3-hydroxyproline Molecule 2 = R-Seudenol 4 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 52.01 & 0.53 & 1.27 & 33 & 38 \cr 15 & 2 & 4.09 & 0.75 & 1.51 & 33 & 27 \cr 97 & 1 & 30.04 & 0.82 & 2.06 & 20 & 33 \cr 97 & 2 & 35.63 & 1.86 & 0.93 & 20 & 33 \cr 99 & 1 & 60.96 & 1.03 & 2.07 & 20 & 38 \cr 99 & 2 & 2.67 & 1.12 & 2.27 & 20 & 27 \cr 243 & 1 & 60.96 & 1.03 & 2.07 & 20 & 38 \cr 243 & 2 & 2.67 & 1.12 & 2.27 & 20 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tyrosine Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 137 & 2 & 14.22 & 1.33 & 2.19 & 49 & 28 \cr 257 & 1 & 31.77 & 0.96 & 4.54 & 11 & 28 \cr 257 & 2 & 14.54 & 1.34 & 2.25 & 11 & 28 \cr 281 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 281 & 2 & 14.22 & 1.33 & 2.19 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tiazotienol Molecule 2 = terfenadin 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 34.51 & 2.24 & 1.24 & 1 & 38 \cr 111 & 1 & 34.51 & 2.24 & 1.24 & 1 & 38 \cr 111 & 2 & 35.41 & 1.52 & 1.46 & 1 & 27 \cr 111 & 2 & 35.41 & 1.52 & 1.46 & 1 & 27 \cr 243 & 1 & 22.7 & 0.81 & 4 & 20 & 38 \cr 243 & 2 & 14.52 & 1.16 & 6.51 & 20 & 27 \cr 249 & 1 & 59.02 & 0.48 & 2.94 & 20 & 1 \cr 249 & 1 & 59.02 & 0.48 & 2.94 & 20 & 1 \cr 249 & 2 & 12.63 & 1.76 & 5.3 & 20 & 1 \cr 249 & 2 & 12.63 & 1.76 & 5.3 & 20 & 1 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = spirodioxaundecane Molecule 2 = Piperonal 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 1383 & 1 & 63.81 & 0.5 & 2.25 & 18 & 27 \cr 1383 & 1 & 65.47 & 1.11 & 1.01 & 18 & 27 \cr 1383 & 2 & 56.94 & 2.05 & 0.73 & 18 & 38 \cr 1383 & 2 & 67.21 & 1.98 & 0.73 & 18 & 38 \cr 2679 & 1 & 63.81 & 0.5 & 2.25 & 18 & 27 \cr 2679 & 1 & 65.47 & 1.11 & 1.01 & 18 & 27 \cr 2679 & 1 & 89.24 & 1.32 & 1 & 18 & 27 \cr 2679 & 1 & 89.57 & 0.53 & 2.59 & 18 & 27 \cr 2679 & 2 & 67.21 & 1.98 & 0.73 & 18 & 38 \cr 2683 & 1 & 68.56 & 0.62 & 2.11 & 18 & 18 \cr 2683 & 2 & 85.02 & 2.1 & 1.38 & 18 & 18 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = simanneal Molecule 2 = santene 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 51.32 & 2.81 & 1.4 & 33 & 27 \cr 15 & 2 & 41.05 & 0.87 & 1.22 & 33 & 38 \cr 27 & 1 & 44.9 & 2.88 & 1.39 & 34 & 27 \cr 27 & 2 & 40.35 & 0.88 & 1.22 & 34 & 38 \cr 39 & 1 & 43.25 & 2.84 & 1.2 & 38 & 27 \cr 39 & 2 & 50.15 & 0.74 & 0.99 & 38 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = santene Molecule 2 = R-Seudenol 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 41.05 & 0.87 & 1.22 & 33 & 38 \cr 15 & 2 & 4.09 & 0.75 & 1.51 & 33 & 27 \cr 51 & 1 & 58.21 & 0.56 & 1.22 & 31 & 38 \cr 51 & 2 & 1.87 & 0.76 & 1.41 & 31 & 27 \cr 2608 & 1 & 59.98 & 0.38 & 2.31 & 33 & 31 \cr 2608 & 2 & 87.95 & 0.78 & 2.53 & 33 & 31 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = oxotremorin Molecule 2 = prazikvantel 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 147 & 1 & 39.41 & 0.46 & 6.59 & 7 & 38 \cr 147 & 2 & 19.07 & 1.56 & 5.39 & 7 & 27 \cr 147 & 2 & 46.68 & 2.22 & 6.41 & 7 & 27 \cr 147 & 2 & 57.35 & 2.63 & 4.3 & 7 & 27 \cr 147 & 2 & 6.97 & 0.76 & 4.16 & 7 & 27 \cr 147 & 2 & 8.94 & 3.14 & 3.74 & 7 & 27 \cr 171 & 1 & 48.18 & 2.24 & 3.53 & 26 & 38 \cr 171 & 1 & 50.19 & 1.28 & 4.4 & 26 & 38 \cr 171 & 2 & 13.16 & 1.81 & 6.43 & 34 & 27 \cr 171 & 2 & 21.89 & 2.78 & 2.97 & 34 & 27 \cr 291 & 1 & 39.41 & 0.46 & 6.59 & 7 & 38 \cr 291 & 2 & 46.68 & 2.22 & 6.41 & 7 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = simanneal 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 3 & 1 & 35.09 & 2.39 & 0.99 & 9 & 38 \cr 3 & 2 & 14.17 & 0.99 & 2.93 & 9 & 27 \cr 27 & 1 & 28.54 & 2.46 & 1.54 & 34 & 27 \cr 27 & 1 & 44.28 & 1.91 & 2.98 & 34 & 27 \cr 27 & 1 & 56.65 & 1.58 & 1.28 & 34 & 38 \cr 27 & 2 & 44.9 & 2.88 & 1.39 & 34 & 27 \cr 146 & 1 & 35.12 & 2 & 1.88 & 9 & 34 \cr 146 & 2 & 6.17 & 1.44 & 3.94 & 9 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = Ibuprofen 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 29 & 1 & 51.35 & 2.33 & 3 & 34 & 28 \cr 29 & 1 & 51.81 & 1.58 & 2.96 & 34 & 28 \cr 29 & 2 & 4.43 & 1.3 & 2.9 & 34 & 28 \cr 173 & 1 & 40.17 & 1.61 & 4.16 & 34 & 28 \cr 173 & 1 & 51.35 & 2.33 & 3 & 34 & 28 \cr 173 & 1 & 51.81 & 1.58 & 2.96 & 34 & 28 \cr 173 & 1 & 56.5 & 0.9 & 4.32 & 34 & 28 \cr 173 & 2 & 4.43 & 1.3 & 2.9 & 34 & 28 \cr 194 & 1 & 1.75 & 0.88 & 4.45 & 23 & 34 \cr 194 & 1 & 18.28 & 2.65 & 2.92 & 23 & 34 \cr 194 & 1 & 23.66 & 3.14 & 6.68 & 23 & 34 \cr 194 & 1 & 30.39 & 2.85 & 2.67 & 23 & 34 \cr 194 & 1 & 55.99 & 1.29 & 4.4 & 23 & 34 \cr 194 & 2 & 55.4 & 0.55 & 6.06 & 54 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = metadon Molecule 2 = Amphetamine 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 50 & 1 & 30.29 & 2.82 & 0.78 & 53 & 34 \cr 50 & 2 & 21.87 & 2.4 & 0.77 & 53 & 34 \cr 257 & 1 & 18.3 & 1.32 & 2.98 & 48 & 28 \cr 257 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 257 & 2 & 60.92 & 0.45 & 3.66 & 11 & 28 \cr 482 & 1 & 30.29 & 2.82 & 0.78 & 53 & 34 \cr 482 & 1 & 44.08 & 3.24 & 2.53 & 23 & 34 \cr 482 & 2 & 21.87 & 2.4 & 0.77 & 53 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = tyrosine 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 109 & 1 & 38.52 & 1.56 & 1.53 & 1 & 33 \cr 109 & 1 & 38.52 & 1.56 & 1.53 & 1 & 33 \cr 109 & 2 & 21.35 & 2.67 & 0.96 & 11 & 33 \cr 161 & 1 & 55.99 & 2.66 & 2.94 & 33 & 28 \cr 161 & 2 & 52.19 & 0.58 & 3.65 & 33 & 28 \cr 257 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 1 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 1 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 1 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 1 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 2 & 31.77 & 0.96 & 4.54 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = terfenadin 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 111 & 1 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 111 & 2 & 35.41 & 1.52 & 1.46 & 1 & 27 \cr 111 & 2 & 35.41 & 1.52 & 1.46 & 1 & 27 \cr 341 & 1 & 44.79 & 2.56 & 10.07 & 53 & 28 \cr 341 & 1 & 46.42 & 1.74 & 11.55 & 53 & 28 \cr 341 & 2 & 41.49 & 2.2 & 16.24 & 54 & 28 \cr 341 & 2 & 48.02 & 1.99 & 16.87 & 54 & 28 \cr 401 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 401 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 401 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 401 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 401 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 401 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 401 & 2 & 12.3 & 3.19 & 7.73 & 1 & 28 \cr 401 & 2 & 12.3 & 3.19 & 7.73 & 1 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = simanneal 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 111 & 1 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 111 & 2 & 3.08 & 3.18 & 1.49 & 1 & 27 \cr 111 & 2 & 3.08 & 3.18 & 1.49 & 1 & 27 \cr 305 & 1 & 21.13 & 2.1 & 8.06 & 33 & 28 \cr 305 & 2 & 44.03 & 1.27 & 8.18 & 33 & 28 \cr 401 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 401 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 401 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 401 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 401 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 401 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 401 & 2 & 35.68 & 0.71 & 8.97 & 1 & 28 \cr 401 & 2 & 35.68 & 0.71 & 8.97 & 1 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = maprotilin 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 111 & 1 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 111 & 2 & 31.39 & 1.03 & 1.43 & 48 & 27 \cr 111 & 2 & 40.7 & 0.85 & 1.43 & 48 & 27 \cr 257 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 1 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 1 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 1 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 1 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 2 & 15.05 & 1.01 & 2.94 & 48 & 28 \cr 257 & 2 & 18.68 & 1.69 & 2.95 & 48 & 28 \cr 341 & 1 & 44.79 & 2.56 & 10.07 & 53 & 28 \cr 341 & 1 & 46.42 & 1.74 & 11.55 & 53 & 28 \cr 341 & 2 & 40.4 & 2.24 & 8.95 & 23 & 28 \cr 341 & 2 & 40.78 & 3.01 & 7.53 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = losartan 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 161 & 1 & 55.99 & 2.66 & 2.94 & 33 & 28 \cr 161 & 2 & 29.6 & 1.92 & 4.94 & 57 & 28 \cr 341 & 1 & 44.79 & 2.56 & 10.07 & 53 & 28 \cr 341 & 1 & 46.42 & 1.74 & 11.55 & 53 & 28 \cr 341 & 2 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 593 & 1 & 29.76 & 3.38 & 3 & 33 & 28 \cr 593 & 1 & 55.99 & 2.66 & 2.94 & 33 & 28 \cr 593 & 2 & 29.6 & 1.92 & 4.94 & 57 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = fysostigmin 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 111 & 1 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 111 & 2 & 14.65 & 2.67 & 2.57 & 1 & 38 \cr 111 & 2 & 14.65 & 2.67 & 2.57 & 1 & 38 \cr 111 & 2 & 39.98 & 1.86 & 1.15 & 1 & 38 \cr 111 & 2 & 39.98 & 1.86 & 1.15 & 1 & 38 \cr 117 & 1 & 41.83 & 1.53 & 2.94 & 1 & 1 \cr 117 & 1 & 41.83 & 1.53 & 2.94 & 1 & 1 \cr 117 & 1 & 41.83 & 1.53 & 2.94 & 1 & 1 \cr 117 & 1 & 41.83 & 1.53 & 2.94 & 1 & 1 \cr 117 & 2 & 50.29 & 2.94 & 2.67 & 1 & 1 \cr 117 & 2 & 50.29 & 2.94 & 2.67 & 1 & 1 \cr 117 & 2 & 50.29 & 2.94 & 2.67 & 1 & 1 \cr 117 & 2 & 50.29 & 2.94 & 2.67 & 1 & 1 \cr 161 & 1 & 55.99 & 2.66 & 2.94 & 33 & 28 \cr 161 & 2 & 18.76 & 2.41 & 3.48 & 22 & 28 \cr 161 & 2 & 30.49 & 1.08 & 3.39 & 33 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = bupivakain 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 207 & 1 & 30.24 & 1.31 & 5 & 28 & 27 \cr 207 & 1 & 33.87 & 2.24 & 5.44 & 28 & 27 \cr 207 & 2 & 58.16 & 1.03 & 6.55 & 28 & 27 \cr 257 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 1 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 1 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 1 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 1 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 257 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 401 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 401 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 401 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 401 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 401 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 401 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 401 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 401 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = losartan 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 341 & 1 & 40.4 & 2.24 & 8.95 & 23 & 28 \cr 341 & 1 & 40.78 & 3.01 & 7.53 & 23 & 28 \cr 341 & 2 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 773 & 1 & 40.4 & 2.24 & 8.95 & 23 & 28 \cr 773 & 1 & 40.78 & 3.01 & 7.53 & 23 & 28 \cr 773 & 2 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 1637 & 1 & 40.4 & 2.24 & 8.95 & 23 & 28 \cr 1637 & 1 & 40.78 & 3.01 & 7.53 & 23 & 28 \cr 1637 & 2 & 69.27 & 1.74 & 10.88 & 53 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = m-Cresol Molecule 2 = Epinaphrine 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 21.68 & 1 & 2.26 & 49 & 28 \cr 137 & 2 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 137 & 2 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 197 & 1 & 23.2 & 0.91 & 2.11 & 53 & 28 \cr 197 & 2 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr 281 & 1 & 21.68 & 1 & 2.26 & 49 & 28 \cr 281 & 2 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 281 & 2 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = tyrosine 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 161 & 1 & 29.6 & 1.92 & 4.94 & 57 & 28 \cr 161 & 2 & 52.19 & 0.58 & 3.65 & 33 & 28 \cr 281 & 1 & 28.84 & 2.57 & 4.65 & 62 & 28 \cr 281 & 2 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 713 & 1 & 28.84 & 2.57 & 4.65 & 62 & 28 \cr 713 & 2 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = bensatropin 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 341 & 1 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 341 & 2 & 51.47 & 2.1 & 8.22 & 23 & 28 \cr 341 & 2 & 51.71 & 1.64 & 9 & 23 & 28 \cr 481 & 1 & 13.3 & 5.26 & 2.08 & 53 & 57 \cr 481 & 2 & 35.18 & 4.58 & 2.53 & 23 & 33 \cr 625 & 1 & 13.3 & 5.26 & 2.08 & 53 & 57 \cr 625 & 2 & 35.18 & 4.58 & 2.53 & 23 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = lofepramin Molecule 2 = bensatropin 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 329 & 1 & 6.78 & 1.16 & 11.67 & 39 & 28 \cr 329 & 2 & 61.61 & 0.94 & 6.35 & 27 & 28 \cr 341 & 1 & 18.87 & 1.02 & 8.23 & 23 & 28 \cr 341 & 1 & 35.93 & 3.04 & 13.23 & 53 & 28 \cr 341 & 1 & 38.73 & 2.75 & 13.88 & 53 & 28 \cr 341 & 2 & 51.47 & 2.1 & 8.22 & 23 & 28 \cr 341 & 2 & 51.71 & 1.64 & 9 & 23 & 28 \cr 543 & 1 & 19.17 & 3.88 & 1.69 & 1 & 39 \cr 543 & 1 & 19.17 & 3.88 & 1.69 & 1 & 39 \cr 543 & 2 & 15.82 & 3.51 & 1.4 & 1 & 27 \cr 543 & 2 & 15.82 & 3.51 & 1.4 & 1 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = kokain Molecule 2 = santene 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 38.9 & 2.87 & 1.45 & 33 & 27 \cr 15 & 2 & 41.05 & 0.87 & 1.22 & 33 & 38 \cr 27 & 1 & 33.83 & 1.98 & 2.6 & 34 & 38 \cr 27 & 1 & 35.66 & 1.69 & 1.52 & 34 & 27 \cr 27 & 1 & 61.9 & 2.6 & 1.45 & 34 & 27 \cr 27 & 2 & 40.35 & 0.88 & 1.22 & 34 & 38 \cr 39 & 1 & 48.7 & 2.71 & 1.23 & 38 & 27 \cr 39 & 2 & 50.15 & 0.74 & 0.99 & 38 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = kokain Molecule 2 = fysostigmin 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 38.9 & 2.87 & 1.45 & 33 & 27 \cr 15 & 2 & 13.71 & 2.07 & 1.26 & 33 & 38 \cr 39 & 1 & 48.7 & 2.71 & 1.23 & 38 & 27 \cr 39 & 2 & 32.36 & 2.19 & 1.96 & 38 & 38 \cr 111 & 1 & 14.52 & 3.01 & 1.38 & 1 & 27 \cr 111 & 1 & 14.52 & 3.01 & 1.38 & 1 & 27 \cr 111 & 2 & 14.65 & 2.67 & 2.57 & 1 & 38 \cr 111 & 2 & 14.65 & 2.67 & 2.57 & 1 & 38 \cr 111 & 2 & 39.98 & 1.86 & 1.15 & 1 & 38 \cr 111 & 2 & 39.98 & 1.86 & 1.15 & 1 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = isopropylammelide Molecule 2 = atrazine 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 200 & 1 & 9.32 & 0.76 & 3.76 & 53 & 60 \cr 200 & 1 & 9.38 & 1.09 & 4.39 & 53 & 60 \cr 200 & 2 & 2.55 & 1.61 & 3.76 & 53 & 60 \cr 200 & 2 & 2.91 & 1.93 & 4.39 & 53 & 60 \cr 484 & 1 & 58.41 & 2.9 & 1.25 & 53 & 53 \cr 484 & 2 & 58.66 & 3.77 & 1.25 & 53 & 53 \cr 1780 & 1 & 58.41 & 2.9 & 1.25 & 53 & 53 \cr 1780 & 2 & 58.66 & 3.77 & 1.25 & 53 & 53 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = simanneal 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 13.71 & 2.07 & 1.26 & 33 & 38 \cr 15 & 2 & 51.32 & 2.81 & 1.4 & 33 & 27 \cr 39 & 1 & 32.36 & 2.19 & 1.96 & 38 & 38 \cr 39 & 2 & 43.25 & 2.84 & 1.2 & 38 & 27 \cr 111 & 1 & 14.65 & 2.67 & 2.57 & 1 & 38 \cr 111 & 1 & 14.65 & 2.67 & 2.57 & 1 & 38 \cr 111 & 1 & 39.98 & 1.86 & 1.15 & 1 & 38 \cr 111 & 1 & 39.98 & 1.86 & 1.15 & 1 & 38 \cr 111 & 2 & 3.08 & 3.18 & 1.49 & 1 & 27 \cr 111 & 2 & 3.08 & 3.18 & 1.49 & 1 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = santene 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 13.71 & 2.07 & 1.26 & 33 & 38 \cr 15 & 2 & 41.05 & 0.87 & 1.22 & 33 & 38 \cr 39 & 1 & 32.36 & 2.19 & 1.96 & 38 & 38 \cr 39 & 2 & 50.15 & 0.74 & 0.99 & 38 & 38 \cr 51 & 1 & 29.19 & 2.47 & 2.64 & 23 & 38 \cr 51 & 2 & 58.21 & 0.56 & 1.22 & 31 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = budesonid 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 13.71 & 2.07 & 1.26 & 33 & 38 \cr 15 & 2 & 20.33 & 2.16 & 1.55 & 33 & 27 \cr 15 & 2 & 25.36 & 1.54 & 1.56 & 33 & 27 \cr 15 & 2 & 36.49 & 0.84 & 2.84 & 33 & 27 \cr 39 & 1 & 32.36 & 2.19 & 1.96 & 38 & 38 \cr 39 & 2 & 29.7 & 1.74 & 2.52 & 27 & 27 \cr 97 & 1 & 60.26 & 2.21 & 1.55 & 36 & 33 \cr 97 & 2 & 50.74 & 1.58 & 1.56 & 36 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = D-3-hydroxyproline 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 13.71 & 2.07 & 1.26 & 33 & 38 \cr 15 & 2 & 52.01 & 0.53 & 1.27 & 33 & 38 \cr 97 & 1 & 60.26 & 2.21 & 1.55 & 36 & 33 \cr 97 & 2 & 30.04 & 0.82 & 2.06 & 20 & 33 \cr 99 & 1 & 24.93 & 2.49 & 1.24 & 36 & 38 \cr 99 & 2 & 60.96 & 1.03 & 2.07 & 20 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = flumazenil Molecule 2 = bensatropin 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 185 & 1 & 18.93 & 1.96 & 2.57 & 39 & 28 \cr 185 & 2 & 61.61 & 0.94 & 6.35 & 27 & 28 \cr 341 & 1 & 15.81 & 1.26 & 8.8 & 53 & 28 \cr 341 & 2 & 51.47 & 2.1 & 8.22 & 23 & 28 \cr 341 & 2 & 51.71 & 1.64 & 9 & 23 & 28 \cr 483 & 1 & 30.04 & 1.71 & 2.98 & 23 & 39 \cr 483 & 2 & 5.68 & 4.25 & 2.83 & 23 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = exo-Brevicomin Molecule 2 = budesonid 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 86 & 1 & 54.76 & 0.68 & 1.25 & 18 & 34 \cr 86 & 2 & 43.33 & 1.27 & 3.01 & 18 & 34 \cr 87 & 1 & 42.26 & 0.46 & 1.71 & 18 & 27 \cr 87 & 2 & 16.42 & 2.19 & 2.89 & 35 & 27 \cr 91 & 1 & 53.57 & 0.2 & 1.4 & 18 & 18 \cr 91 & 2 & 57.11 & 2.88 & 1.34 & 18 & 18 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = exo-Brevicomin Molecule 2 = bensatropin 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 87 & 1 & 42.26 & 0.46 & 1.71 & 18 & 27 \cr 87 & 2 & 10.34 & 1.59 & 2.55 & 18 & 27 \cr 231 & 1 & 42.26 & 0.46 & 1.71 & 18 & 27 \cr 231 & 2 & 10.34 & 1.59 & 2.55 & 18 & 27 \cr 232 & 1 & 27.13 & 1.29 & 2.06 & 18 & 54 \cr 232 & 1 & 35.32 & 0.96 & 2.81 & 18 & 54 \cr 232 & 2 & 5.39 & 2.99 & 5.37 & 18 & 23 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = exo-Brevicomin Molecule 2 = Piperonal 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 87 & 1 & 42.26 & 0.46 & 1.71 & 18 & 27 \cr 87 & 2 & 56.94 & 2.05 & 0.73 & 18 & 38 \cr 1383 & 1 & 42.26 & 0.46 & 1.71 & 18 & 27 \cr 1383 & 1 & 62.84 & 0.94 & 0.96 & 18 & 27 \cr 1383 & 2 & 56.94 & 2.05 & 0.73 & 18 & 38 \cr 1383 & 2 & 67.21 & 1.98 & 0.73 & 18 & 38 \cr 2679 & 1 & 62.84 & 0.94 & 0.96 & 18 & 27 \cr 2679 & 2 & 67.21 & 1.98 & 0.73 & 18 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = bupivakain Molecule 2 = simanneal 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 10.27 & 2.13 & 1.5 & 34 & 27 \cr 27 & 2 & 44.9 & 2.88 & 1.39 & 34 & 27 \cr 351 & 1 & 58.16 & 1.03 & 6.55 & 28 & 27 \cr 351 & 2 & 11.44 & 1.35 & 7.5 & 28 & 27 \cr 401 & 1 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 401 & 1 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 401 & 2 & 35.68 & 0.71 & 8.97 & 1 & 28 \cr 401 & 2 & 35.68 & 0.71 & 8.97 & 1 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = budesonid Molecule 2 = simanneal 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 20.33 & 2.16 & 1.55 & 33 & 27 \cr 15 & 1 & 25.36 & 1.54 & 1.56 & 33 & 27 \cr 15 & 1 & 36.49 & 0.84 & 2.84 & 33 & 27 \cr 15 & 2 & 51.32 & 2.81 & 1.4 & 33 & 27 \cr 27 & 1 & 13.36 & 1.61 & 1.5 & 34 & 27 \cr 27 & 1 & 39.07 & 1.64 & 2.87 & 34 & 27 \cr 27 & 2 & 44.9 & 2.88 & 1.39 & 34 & 27 \cr 39 & 1 & 29.7 & 1.74 & 2.52 & 27 & 27 \cr 39 & 2 & 43.25 & 2.84 & 1.2 & 38 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = beta-D-Gal Molecule 2 = simanneal 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 10.59 & 0.86 & 1.45 & 33 & 27 \cr 15 & 1 & 14.76 & 0.64 & 1.46 & 33 & 27 \cr 15 & 1 & 14.79 & 0.66 & 1.48 & 33 & 27 \cr 15 & 2 & 51.32 & 2.81 & 1.4 & 33 & 27 \cr 27 & 1 & 11.6 & 0.85 & 1.46 & 34 & 27 \cr 27 & 1 & 12.58 & 0.84 & 1.48 & 34 & 27 \cr 27 & 2 & 44.9 & 2.88 & 1.39 & 34 & 27 \cr 243 & 1 & 5.51 & 1.58 & 3.41 & 20 & 27 \cr 243 & 1 & 5.73 & 1.3 & 2.29 & 20 & 27 \cr 243 & 1 & 8.32 & 1.25 & 2.3 & 20 & 27 \cr 243 & 1 & 8.93 & 0.82 & 1.92 & 20 & 27 \cr 243 & 1 & 8.95 & 1.23 & 2.33 & 20 & 27 \cr 243 & 2 & 45.35 & 1.45 & 6.46 & 20 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = benzocaine Molecule 2 = kokain 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 48 & 1 & 27.67 & 2.95 & 2.22 & 53 & 9 \cr 48 & 2 & 57.83 & 2.98 & 1.57 & 23 & 9 \cr 149 & 1 & 45.23 & 0.33 & 3.59 & 9 & 28 \cr 149 & 2 & 30.59 & 2.48 & 3.7 & 9 & 28 \cr 153 & 1 & 10.96 & 0.9 & 5.83 & 9 & 11 \cr 153 & 2 & 37.25 & 1.75 & 4.26 & 9 & 1 \cr 153 & 2 & 37.25 & 1.75 & 4.26 & 9 & 1 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = benzocaine Molecule 2 = flumazenil 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 48 & 1 & 27.67 & 2.95 & 2.22 & 53 & 9 \cr 48 & 2 & 50.47 & 2.53 & 1.56 & 23 & 7 \cr 192 & 1 & 27.67 & 2.95 & 2.22 & 53 & 9 \cr 192 & 2 & 41 & 2.83 & 6.33 & 53 & 7 \cr 480 & 1 & 27.67 & 2.95 & 2.22 & 53 & 9 \cr 480 & 2 & 41.58 & 4.75 & 2.19 & 53 & 9 \cr 480 & 2 & 50.47 & 2.53 & 1.56 & 23 & 7 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = bensatropin Molecule 2 = simanneal 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 56.88 & 3.18 & 1.44 & 33 & 27 \cr 15 & 2 & 51.32 & 2.81 & 1.4 & 33 & 27 \cr 329 & 1 & 61.61 & 0.94 & 6.35 & 27 & 28 \cr 329 & 2 & 22.43 & 0.97 & 8.35 & 38 & 28 \cr 447 & 1 & 56.88 & 3.18 & 1.44 & 33 & 27 \cr 447 & 2 & 51.32 & 2.81 & 1.4 & 33 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = bensatropin Molecule 2 = Piperonal 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 87 & 1 & 10.34 & 1.59 & 2.55 & 18 & 27 \cr 87 & 2 & 56.94 & 2.05 & 0.73 & 18 & 38 \cr 185 & 1 & 61.61 & 0.94 & 6.35 & 27 & 28 \cr 185 & 2 & 13.08 & 0.81 & 2.16 & 38 & 28 \cr 233 & 1 & 12.73 & 1.54 & 3.45 & 18 & 28 \cr 233 & 1 & 9.68 & 1.74 & 3.98 & 18 & 28 \cr 233 & 2 & 14.27 & 1.04 & 2.48 & 18 & 28 \cr 233 & 2 & 5.89 & 0.91 & 2.48 & 18 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = simanneal 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 12.35 & 0.52 & 1.45 & 33 & 27 \cr 15 & 1 & 15.92 & 0.57 & 1.47 & 33 & 27 \cr 15 & 1 & 18.23 & 0.79 & 1.48 & 33 & 27 \cr 15 & 2 & 51.32 & 2.81 & 1.4 & 33 & 27 \cr 27 & 1 & 6.38 & 0.96 & 1.47 & 34 & 27 \cr 27 & 1 & 9.84 & 0.93 & 1.45 & 34 & 27 \cr 27 & 2 & 44.9 & 2.88 & 1.39 & 34 & 27 \cr 243 & 1 & 11.41 & 1.08 & 1.87 & 20 & 27 \cr 243 & 1 & 11.79 & 1.2 & 2.33 & 20 & 27 \cr 243 & 1 & 14.15 & 0.85 & 1.91 & 20 & 27 \cr 243 & 1 & 5.05 & 1.37 & 2.3 & 20 & 27 \cr 243 & 1 & 6 & 1.52 & 3.4 & 20 & 27 \cr 243 & 2 & 45.35 & 1.45 & 6.46 & 20 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = fysostigmin 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 12.35 & 0.52 & 1.45 & 33 & 27 \cr 15 & 1 & 15.92 & 0.57 & 1.47 & 33 & 27 \cr 15 & 1 & 18.23 & 0.79 & 1.48 & 33 & 27 \cr 15 & 2 & 13.71 & 2.07 & 1.26 & 33 & 38 \cr 97 & 1 & 10.9 & 2.22 & 2.02 & 20 & 33 \cr 97 & 1 & 22.28 & 1.92 & 0.92 & 20 & 33 \cr 97 & 1 & 53.35 & 1.61 & 2.03 & 20 & 33 \cr 97 & 1 & 56.13 & 1.49 & 0.93 & 20 & 33 \cr 97 & 1 & 56.37 & 1.81 & 2.02 & 20 & 33 \cr 97 & 2 & 60.26 & 2.21 & 1.55 & 36 & 33 \cr 99 & 1 & 11.41 & 1.08 & 1.87 & 20 & 27 \cr 99 & 1 & 11.79 & 1.2 & 2.33 & 20 & 27 \cr 99 & 1 & 14.15 & 0.85 & 1.91 & 20 & 27 \cr 99 & 1 & 5.05 & 1.37 & 2.3 & 20 & 27 \cr 99 & 2 & 24.93 & 2.49 & 1.24 & 36 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = Frontalin 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 6.38 & 0.96 & 1.47 & 34 & 27 \cr 27 & 1 & 9.84 & 0.93 & 1.45 & 34 & 27 \cr 27 & 2 & 44.33 & 0.6 & 1.37 & 34 & 39 \cr 27 & 2 & 52.52 & 0.63 & 1.4 & 34 & 27 \cr 86 & 1 & 57.38 & 1.22 & 1.27 & 18 & 34 \cr 86 & 1 & 61.8 & 0.89 & 2.16 & 18 & 34 \cr 86 & 2 & 55.6 & 0.74 & 1.22 & 18 & 34 \cr 87 & 1 & 26.67 & 0.55 & 1.01 & 18 & 27 \cr 87 & 2 & 29.35 & 0.08 & 1.13 & 18 & 39 \cr 87 & 2 & 46.11 & 0.39 & 1.58 & 18 & 27 \cr 87 & 2 & 48.06 & 0.63 & 1.13 & 18 & 39 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine2 Molecule 2 = beta-D-Gal 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 35.83 & 1.44 & 1.25 & 34 & 38 \cr 27 & 2 & 11.6 & 0.85 & 1.46 & 34 & 27 \cr 27 & 2 & 12.58 & 0.84 & 1.48 & 34 & 27 \cr 86 & 1 & 39.15 & 0.79 & 2.96 & 59 & 34 \cr 86 & 2 & 44.03 & 0.42 & 2.47 & 18 & 34 \cr 86 & 2 & 58.68 & 1.15 & 1.27 & 18 & 34 \cr 230 & 1 & 39.15 & 0.79 & 2.96 & 59 & 34 \cr 230 & 2 & 44.03 & 0.42 & 2.47 & 18 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine2 Molecule 2 = alpha-d-galactase 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 35.83 & 1.44 & 1.25 & 34 & 38 \cr 27 & 2 & 6.38 & 0.96 & 1.47 & 34 & 27 \cr 27 & 2 & 9.84 & 0.93 & 1.45 & 34 & 27 \cr 86 & 1 & 39.15 & 0.79 & 2.96 & 59 & 34 \cr 86 & 2 & 57.38 & 1.22 & 1.27 & 18 & 34 \cr 86 & 2 & 61.8 & 0.89 & 2.16 & 18 & 34 \cr 230 & 1 & 39.15 & 0.79 & 2.96 & 59 & 34 \cr 230 & 2 & 61.8 & 0.89 & 2.16 & 18 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine2 Molecule 2 = Frontalin 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 35.83 & 1.44 & 1.25 & 34 & 38 \cr 27 & 2 & 44.33 & 0.6 & 1.37 & 34 & 39 \cr 27 & 2 & 52.52 & 0.63 & 1.4 & 34 & 27 \cr 86 & 1 & 39.15 & 0.79 & 2.96 & 59 & 34 \cr 86 & 2 & 55.6 & 0.74 & 1.22 & 18 & 34 \cr 1382 & 1 & 39.15 & 0.79 & 2.96 & 59 & 34 \cr 1382 & 2 & 55.6 & 0.74 & 1.22 & 18 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine Molecule 2 = beta-D-Gal 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 32.98 & 1.45 & 1.24 & 34 & 38 \cr 27 & 2 & 11.6 & 0.85 & 1.46 & 34 & 27 \cr 27 & 2 & 12.58 & 0.84 & 1.48 & 34 & 27 \cr 86 & 1 & 37.95 & 0.76 & 2.95 & 59 & 34 \cr 86 & 2 & 44.03 & 0.42 & 2.47 & 18 & 34 \cr 86 & 2 & 58.68 & 1.15 & 1.27 & 18 & 34 \cr 230 & 1 & 37.95 & 0.76 & 2.95 & 59 & 34 \cr 230 & 2 & 44.03 & 0.42 & 2.47 & 18 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine Molecule 2 = alpha-d-galactase 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 32.98 & 1.45 & 1.24 & 34 & 38 \cr 27 & 2 & 6.38 & 0.96 & 1.47 & 34 & 27 \cr 27 & 2 & 9.84 & 0.93 & 1.45 & 34 & 27 \cr 86 & 1 & 37.95 & 0.76 & 2.95 & 59 & 34 \cr 86 & 2 & 57.38 & 1.22 & 1.27 & 18 & 34 \cr 86 & 2 & 61.8 & 0.89 & 2.16 & 18 & 34 \cr 230 & 1 & 37.95 & 0.76 & 2.95 & 59 & 34 \cr 230 & 2 & 61.8 & 0.89 & 2.16 & 18 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = benzocaine 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 1.38 & 1.69 & 3.63 & 23 & 28 \cr 197 & 1 & 4.09 & 1.79 & 3.63 & 23 & 28 \cr 197 & 1 & 4.13 & 1.81 & 3.63 & 23 & 28 \cr 197 & 2 & 6.83 & 1.2 & 5.54 & 53 & 28 \cr 257 & 1 & 2.68 & 2.36 & 4.57 & 11 & 28 \cr 257 & 2 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr 689 & 1 & 2.68 & 2.36 & 4.57 & 11 & 28 \cr 689 & 2 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Frontalin Molecule 2 = beta-D-Gal 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 44.33 & 0.6 & 1.37 & 34 & 39 \cr 27 & 1 & 52.52 & 0.63 & 1.4 & 34 & 27 \cr 27 & 2 & 11.6 & 0.85 & 1.46 & 34 & 27 \cr 27 & 2 & 12.58 & 0.84 & 1.48 & 34 & 27 \cr 86 & 1 & 55.6 & 0.74 & 1.22 & 18 & 34 \cr 86 & 2 & 44.03 & 0.42 & 2.47 & 18 & 34 \cr 86 & 2 & 58.68 & 1.15 & 1.27 & 18 & 34 \cr 87 & 1 & 29.35 & 0.08 & 1.13 & 18 & 39 \cr 87 & 1 & 46.11 & 0.39 & 1.58 & 18 & 27 \cr 87 & 1 & 48.06 & 0.63 & 1.13 & 18 & 39 \cr 87 & 2 & 22.93 & 0.49 & 1.01 & 18 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = 4-Methylheptan-3-ol 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 60.24 & 1.73 & 0.93 & 20 & 33 \cr 97 & 2 & 27.27 & 0.56 & 2.08 & 20 & 33 \cr 193 & 1 & 22.03 & 3.16 & 3.85 & 23 & 33 \cr 193 & 2 & 27.46 & 1.16 & 2.62 & 54 & 33 \cr 676 & 1 & 36.43 & 3.22 & 4.04 & 20 & 23 \cr 676 & 2 & 58.28 & 1.83 & 1.72 & 20 & 54 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Dopamine Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 137 & 1 & 38.56 & 1.39 & 2.26 & 49 & 28 \cr 137 & 2 & 14.22 & 1.33 & 2.19 & 49 & 28 \cr 257 & 1 & 10.84 & 1.54 & 4.65 & 11 & 28 \cr 257 & 2 & 14.54 & 1.34 & 2.25 & 11 & 28 \cr 281 & 1 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 281 & 1 & 38.56 & 1.39 & 2.26 & 49 & 28 \cr 281 & 2 & 14.22 & 1.33 & 2.19 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Disulfiram Molecule 2 = atrazine 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 1636 & 1 & 73.75 & 0.75 & 9.72 & 53 & 53 \cr 1636 & 1 & 74.41 & 0.74 & 9.72 & 53 & 53 \cr 1636 & 2 & 46.28 & 0.83 & 8.02 & 53 & 53 \cr 2932 & 1 & 73.75 & 0.75 & 9.72 & 53 & 53 \cr 2932 & 1 & 74.41 & 0.74 & 9.72 & 53 & 53 \cr 2932 & 1 & 89.67 & 0.98 & 10.04 & 53 & 53 \cr 2932 & 1 & 89.82 & 1.62 & 8.85 & 53 & 53 \cr 2932 & 2 & 76.61 & 1.11 & 8.48 & 53 & 53 \cr 3076 & 1 & 81.71 & 4.7 & 2.93 & 53 & 53 \cr 3076 & 1 & 81.73 & 4.69 & 2.93 & 53 & 53 \cr 3076 & 2 & 58.66 & 3.77 & 1.25 & 53 & 53 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = D-3-hydroxyproline Molecule 2 = budesonid 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 14 & 1 & 39.7 & 0.43 & 1.54 & 33 & 34 \cr 14 & 2 & 49.31 & 1.18 & 2.63 & 33 & 34 \cr 14 & 2 & 51.74 & 1.16 & 2.47 & 33 & 34 \cr 15 & 1 & 52.01 & 0.53 & 1.27 & 33 & 38 \cr 15 & 2 & 20.33 & 2.16 & 1.55 & 33 & 27 \cr 15 & 2 & 25.36 & 1.54 & 1.56 & 33 & 27 \cr 15 & 2 & 36.49 & 0.84 & 2.84 & 33 & 27 \cr 97 & 1 & 30.04 & 0.82 & 2.06 & 20 & 33 \cr 97 & 2 & 50.74 & 1.58 & 1.56 & 36 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = D-3-hydroxyproline Molecule 2 = 2-hydroxyglutarate 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 30.04 & 0.82 & 2.06 & 20 & 33 \cr 97 & 2 & 57.82 & 1.47 & 0.88 & 20 & 33 \cr 121 & 1 & 26.79 & 1.15 & 1.96 & 12 & 33 \cr 121 & 2 & 37.71 & 1.92 & 1.96 & 12 & 33 \cr 265 & 1 & 26.79 & 1.15 & 1.96 & 12 & 33 \cr 265 & 2 & 21.15 & 0.94 & 4.25 & 12 & 33 \cr 265 & 2 & 37.71 & 1.92 & 1.96 & 12 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = 4-Methylheptan-3-ol Molecule 2 = R-Seudenol 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 27.27 & 0.56 & 2.08 & 20 & 33 \cr 97 & 2 & 35.63 & 1.86 & 0.93 & 20 & 33 \cr 1540 & 1 & 58.28 & 1.83 & 1.72 & 20 & 54 \cr 1540 & 2 & 62.01 & 0.96 & 3.29 & 20 & 31 \cr 2836 & 1 & 58.28 & 1.83 & 1.72 & 20 & 54 \cr 2836 & 2 & 62.01 & 0.96 & 3.29 & 20 & 31 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = 2-hydroxy-4,6-diamino-1,3,5-triazine Molecule 2 = 2-chloro-4,6-diamino-1,3,5-triazine 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 116 & 1 & 0.21 & 1.11 & 2.25 & 11 & 60 \cr 116 & 1 & 0.54 & 1.13 & 2.25 & 11 & 60 \cr 116 & 2 & 13.03 & 1.35 & 2.25 & 11 & 60 \cr 116 & 2 & 13.83 & 1.33 & 2.25 & 11 & 60 \cr 260 & 1 & 0.21 & 1.11 & 2.25 & 11 & 60 \cr 260 & 1 & 0.54 & 1.13 & 2.25 & 11 & 60 \cr 260 & 2 & 13.03 & 1.35 & 2.25 & 11 & 60 \cr 260 & 2 & 13.83 & 1.33 & 2.25 & 11 & 60 \cr 2853 & 1 & 89.28 & 1.12 & 3.89 & 11 & 11 \cr 2853 & 2 & 89.49 & 1.48 & 3.89 & 11 & 11 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = 2,4-dihydroxy-6-amino-1,3,5-triazine Molecule 2 = isopropylammelide 3 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 140 & 1 & 1.57 & 1.12 & 2.18 & 49 & 60 \cr 140 & 1 & 1.79 & 1.11 & 2.18 & 49 & 60 \cr 140 & 2 & 18.98 & 2.11 & 2.19 & 49 & 60 \cr 140 & 2 & 40.9 & 1.71 & 2.19 & 49 & 60 \cr 284 & 1 & 1.57 & 1.12 & 2.18 & 49 & 60 \cr 284 & 1 & 1.79 & 1.11 & 2.18 & 49 & 60 \cr 284 & 2 & 18.98 & 2.11 & 2.19 & 49 & 60 \cr 284 & 2 & 40.9 & 1.71 & 2.19 & 49 & 60 \cr 2879 & 1 & 89.8 & 1.18 & 3.72 & 49 & 49 \cr 2879 & 2 & 79.31 & 2.24 & 3.72 & 49 & 49 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tyrosine Molecule 2 = karbamazepin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 161 & 1 & 52.19 & 0.58 & 3.65 & 33 & 28 \cr 161 & 2 & 61.08 & 1.36 & 3.23 & 22 & 28 \cr 1457 & 1 & 52.19 & 0.58 & 3.65 & 33 & 28 \cr 1457 & 2 & 61.08 & 1.36 & 3.23 & 22 & 28 \cr 1457 & 2 & 62.56 & 1.4 & 3.07 & 22 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tyrosine Molecule 2 = Phenol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 137 & 2 & 0.46 & 0.66 & 2.26 & 49 & 28 \cr 281 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 281 & 2 & 0.46 & 0.66 & 2.26 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tyrosine Molecule 2 = Benzaldehyde 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 137 & 2 & 0.92 & 0.76 & 3.11 & 19 & 28 \cr 281 & 1 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 281 & 2 & 0.92 & 0.76 & 3.11 & 19 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tiazotienol Molecule 2 = simanneal 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 34.51 & 2.24 & 1.24 & 1 & 38 \cr 111 & 1 & 34.51 & 2.24 & 1.24 & 1 & 38 \cr 111 & 2 & 3.08 & 3.18 & 1.49 & 1 & 27 \cr 111 & 2 & 3.08 & 3.18 & 1.49 & 1 & 27 \cr 243 & 1 & 22.7 & 0.81 & 4 & 20 & 38 \cr 243 & 2 & 45.35 & 1.45 & 6.46 & 20 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = simanneal Molecule 2 = R-Seudenol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 51.32 & 2.81 & 1.4 & 33 & 27 \cr 15 & 2 & 4.09 & 0.75 & 1.51 & 33 & 27 \cr 243 & 1 & 45.35 & 1.45 & 6.46 & 20 & 27 \cr 243 & 2 & 2.67 & 1.12 & 2.27 & 20 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = santene Molecule 2 = prazikvantel 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 40.35 & 0.88 & 1.22 & 34 & 38 \cr 27 & 2 & 21.89 & 2.78 & 2.97 & 34 & 27 \cr 27 & 2 & 24.19 & 2.15 & 1.47 & 34 & 27 \cr 27 & 2 & 59.87 & 1.01 & 1.44 & 34 & 27 \cr 39 & 1 & 50.15 & 0.74 & 0.99 & 38 & 38 \cr 39 & 2 & 30.56 & 1.71 & 2.46 & 27 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = oxotremorin Molecule 2 = metadon 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 33 & 1 & 54.03 & 2.09 & 2.47 & 26 & 1 \cr 33 & 1 & 54.03 & 2.09 & 2.47 & 26 & 1 \cr 33 & 2 & 19.6 & 1.16 & 2.74 & 34 & 48 \cr 177 & 1 & 54.03 & 2.09 & 2.47 & 26 & 1 \cr 177 & 1 & 54.03 & 2.09 & 2.47 & 26 & 1 \cr 177 & 2 & 19.6 & 1.16 & 2.74 & 34 & 48 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = oxotremorin Molecule 2 = kokain 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 147 & 1 & 39.41 & 0.46 & 6.59 & 7 & 38 \cr 147 & 2 & 43.25 & 1.51 & 3.74 & 9 & 38 \cr 147 & 2 & 57.06 & 1.21 & 2.91 & 9 & 27 \cr 171 & 1 & 48.18 & 2.24 & 3.53 & 26 & 38 \cr 171 & 1 & 50.19 & 1.28 & 4.4 & 26 & 38 \cr 171 & 2 & 33.83 & 1.98 & 2.6 & 34 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = morfin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 28.54 & 2.46 & 1.54 & 34 & 27 \cr 27 & 1 & 44.28 & 1.91 & 2.98 & 34 & 27 \cr 27 & 1 & 56.65 & 1.58 & 1.28 & 34 & 38 \cr 27 & 2 & 41.59 & 0.64 & 1.66 & 34 & 46 \cr 27 & 2 & 53.15 & 0.55 & 1.95 & 34 & 46 \cr 110 & 1 & 19.29 & 2.52 & 1.51 & 1 & 34 \cr 110 & 1 & 19.29 & 2.52 & 1.51 & 1 & 34 \cr 110 & 1 & 35.79 & 2.14 & 2.51 & 1 & 34 \cr 110 & 1 & 35.79 & 2.14 & 2.51 & 1 & 34 \cr 110 & 2 & 42.73 & 2 & 2.47 & 1 & 34 \cr 110 & 2 & 42.73 & 2 & 2.47 & 1 & 34 \cr 110 & 2 & 49.88 & 0.75 & 1.54 & 48 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = karbamazepin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 29 & 1 & 51.35 & 2.33 & 3 & 34 & 28 \cr 29 & 1 & 51.81 & 1.58 & 2.96 & 34 & 28 \cr 29 & 2 & 41.48 & 1.39 & 2.57 & 29 & 28 \cr 173 & 1 & 40.17 & 1.61 & 4.16 & 34 & 28 \cr 173 & 1 & 51.35 & 2.33 & 3 & 34 & 28 \cr 173 & 1 & 51.81 & 1.58 & 2.96 & 34 & 28 \cr 173 & 1 & 56.5 & 0.9 & 4.32 & 34 & 28 \cr 173 & 2 & 41.48 & 1.39 & 2.57 & 29 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = fysostigmin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 183 & 1 & 11.76 & 1.49 & 6.89 & 38 & 38 \cr 183 & 2 & 32.36 & 2.19 & 1.96 & 38 & 38 \cr 195 & 1 & 48.96 & 2.66 & 3.55 & 23 & 38 \cr 195 & 1 & 54.77 & 1.01 & 4.83 & 23 & 38 \cr 195 & 2 & 29.19 & 2.47 & 2.64 & 23 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = flumazenil 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 3 & 1 & 35.09 & 2.39 & 0.99 & 9 & 38 \cr 3 & 2 & 35.19 & 1.39 & 1.67 & 7 & 39 \cr 195 & 1 & 48.96 & 2.66 & 3.55 & 23 & 38 \cr 195 & 1 & 54.77 & 1.01 & 4.83 & 23 & 38 \cr 195 & 2 & 10.03 & 2.47 & 6.34 & 53 & 39 \cr 195 & 2 & 30.04 & 1.71 & 2.98 & 23 & 39 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = beta-D-Gal 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 28.54 & 2.46 & 1.54 & 34 & 27 \cr 27 & 1 & 44.28 & 1.91 & 2.98 & 34 & 27 \cr 27 & 1 & 56.65 & 1.58 & 1.28 & 34 & 38 \cr 27 & 2 & 11.6 & 0.85 & 1.46 & 34 & 27 \cr 27 & 2 & 12.58 & 0.84 & 1.48 & 34 & 27 \cr 230 & 1 & 21.05 & 1.92 & 6.95 & 18 & 34 \cr 230 & 1 & 21.44 & 1.88 & 5.81 & 18 & 34 \cr 230 & 1 & 22.13 & 2.4 & 6.43 & 18 & 34 \cr 230 & 1 & 28.27 & 2.68 & 5.59 & 18 & 34 \cr 230 & 1 & 28.4 & 2.81 & 4.66 & 18 & 34 \cr 230 & 1 & 31.6 & 0.53 & 3.52 & 18 & 34 \cr 230 & 1 & 35.8 & 3.1 & 5.4 & 18 & 34 \cr 230 & 1 & 36.31 & 2.19 & 6.09 & 18 & 34 \cr 230 & 1 & 42.33 & 2.55 & 5 & 18 & 34 \cr 230 & 2 & 44.03 & 0.42 & 2.47 & 18 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = bensatropin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 230 & 1 & 21.05 & 1.92 & 6.95 & 18 & 34 \cr 230 & 1 & 21.44 & 1.88 & 5.81 & 18 & 34 \cr 230 & 1 & 22.13 & 2.4 & 6.43 & 18 & 34 \cr 230 & 1 & 28.27 & 2.68 & 5.59 & 18 & 34 \cr 230 & 1 & 28.4 & 2.81 & 4.66 & 18 & 34 \cr 230 & 1 & 31.6 & 0.53 & 3.52 & 18 & 34 \cr 230 & 1 & 35.8 & 3.1 & 5.4 & 18 & 34 \cr 230 & 1 & 36.31 & 2.19 & 6.09 & 18 & 34 \cr 230 & 1 & 42.33 & 2.55 & 5 & 18 & 34 \cr 230 & 2 & 10.84 & 1.95 & 3.49 & 18 & 34 \cr 231 & 1 & 7.71 & 1.36 & 6.7 & 18 & 38 \cr 231 & 2 & 10.34 & 1.59 & 2.55 & 18 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = alpha-d-galactase 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 28.54 & 2.46 & 1.54 & 34 & 27 \cr 27 & 1 & 44.28 & 1.91 & 2.98 & 34 & 27 \cr 27 & 1 & 56.65 & 1.58 & 1.28 & 34 & 38 \cr 27 & 2 & 6.38 & 0.96 & 1.47 & 34 & 27 \cr 27 & 2 & 9.84 & 0.93 & 1.45 & 34 & 27 \cr 230 & 1 & 21.05 & 1.92 & 6.95 & 18 & 34 \cr 230 & 1 & 21.44 & 1.88 & 5.81 & 18 & 34 \cr 230 & 1 & 22.13 & 2.4 & 6.43 & 18 & 34 \cr 230 & 1 & 28.27 & 2.68 & 5.59 & 18 & 34 \cr 230 & 1 & 28.4 & 2.81 & 4.66 & 18 & 34 \cr 230 & 1 & 31.6 & 0.53 & 3.52 & 18 & 34 \cr 230 & 1 & 35.8 & 3.1 & 5.4 & 18 & 34 \cr 230 & 1 & 36.31 & 2.19 & 6.09 & 18 & 34 \cr 230 & 1 & 42.33 & 2.55 & 5 & 18 & 34 \cr 230 & 2 & 61.8 & 0.89 & 2.16 & 18 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = Mescaline 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 55 & 1 & 45.39 & 2.63 & 1.28 & 23 & 18 \cr 55 & 2 & 32.07 & 3.05 & 1.27 & 23 & 18 \cr 55 & 2 & 32.12 & 3.07 & 1.27 & 23 & 18 \cr 55 & 2 & 34.45 & 2.96 & 1.27 & 23 & 18 \cr 89 & 1 & 58.84 & 2.6 & 2.64 & 18 & 28 \cr 89 & 2 & 3.28 & 1.18 & 2.58 & 18 & 28 \cr 89 & 2 & 5.6 & 1.24 & 2.57 & 18 & 28 \cr 89 & 2 & 5.79 & 1.27 & 2.57 & 18 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = Amphetamine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 50 & 1 & 18.28 & 2.65 & 2.92 & 23 & 34 \cr 50 & 1 & 30.39 & 2.85 & 2.67 & 23 & 34 \cr 50 & 2 & 21.87 & 2.4 & 0.77 & 53 & 34 \cr 173 & 1 & 40.17 & 1.61 & 4.16 & 34 & 28 \cr 173 & 1 & 51.35 & 2.33 & 3 & 34 & 28 \cr 173 & 1 & 51.81 & 1.58 & 2.96 & 34 & 28 \cr 173 & 1 & 56.5 & 0.9 & 4.32 & 34 & 28 \cr 173 & 2 & 42.62 & 0.27 & 3.69 & 34 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = myo-inositol Molecule 2 = D-tartarate 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 2696 & 1 & 77.36 & 1.83 & 2.3 & 20 & 20 \cr 2696 & 1 & 77.47 & 1.83 & 2.3 & 20 & 20 \cr 2696 & 1 & 87.23 & 2 & 2.31 & 20 & 20 \cr 2696 & 1 & 87.25 & 2.01 & 2.31 & 20 & 20 \cr 2696 & 1 & 88.2 & 1.92 & 2.31 & 20 & 20 \cr 2696 & 1 & 88.32 & 1.91 & 2.31 & 20 & 20 \cr 2696 & 2 & 89.93 & 0.44 & 2.37 & 20 & 20 \cr 2840 & 1 & 73.67 & 0.49 & 4.03 & 20 & 20 \cr 2840 & 1 & 74.38 & 0.19 & 4.61 & 20 & 20 \cr 2840 & 1 & 75.62 & 0.19 & 4.61 & 20 & 20 \cr 2840 & 1 & 77.36 & 1.83 & 2.3 & 20 & 20 \cr 2840 & 1 & 77.47 & 1.83 & 2.3 & 20 & 20 \cr 2840 & 1 & 79.93 & 1.12 & 3.58 & 20 & 20 \cr 2840 & 1 & 80.02 & 1.11 & 3.58 & 20 & 20 \cr 2840 & 1 & 85.33 & 1.11 & 3.99 & 20 & 20 \cr 2840 & 1 & 85.42 & 1.11 & 3.99 & 20 & 20 \cr 2840 & 1 & 87.23 & 2 & 2.31 & 20 & 20 \cr 2840 & 1 & 87.25 & 2.01 & 2.31 & 20 & 20 \cr 2840 & 1 & 88.2 & 1.92 & 2.31 & 20 & 20 \cr 2840 & 1 & 88.32 & 1.91 & 2.31 & 20 & 20 \cr 2840 & 1 & 89.87 & 1.07 & 4 & 20 & 20 \cr 2840 & 1 & 89.9 & 1.26 & 4 & 20 & 20 \cr 2840 & 2 & 89.93 & 0.44 & 2.37 & 20 & 20 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = prazikvantel 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 41.59 & 0.64 & 1.66 & 34 & 46 \cr 27 & 1 & 53.15 & 0.55 & 1.95 & 34 & 46 \cr 27 & 2 & 21.89 & 2.78 & 2.97 & 34 & 27 \cr 27 & 2 & 24.19 & 2.15 & 1.47 & 34 & 27 \cr 27 & 2 & 59.87 & 1.01 & 1.44 & 34 & 27 \cr 39 & 1 & 16.66 & 0.6 & 2.2 & 46 & 27 \cr 39 & 1 & 33.81 & 0.79 & 1.98 & 46 & 27 \cr 39 & 1 & 35.54 & 0.54 & 1.79 & 46 & 41 \cr 39 & 1 & 39.34 & 0.78 & 0.73 & 46 & 44 \cr 39 & 1 & 43.81 & 0.79 & 1 & 46 & 38 \cr 39 & 1 & 48.31 & 0.48 & 2.7 & 27 & 44 \cr 39 & 1 & 49.72 & 0.88 & 1.95 & 46 & 27 \cr 39 & 1 & 55.22 & 0.57 & 1.24 & 46 & 27 \cr 39 & 1 & 57.54 & 0.46 & 2.78 & 38 & 27 \cr 39 & 1 & 57.74 & 0.9 & 1.31 & 46 & 41 \cr 39 & 1 & 58.04 & 0.68 & 2.48 & 27 & 27 \cr 39 & 1 & 59.76 & 0.64 & 2.53 & 27 & 44 \cr 39 & 1 & 59.99 & 0.89 & 0.65 & 46 & 44 \cr 39 & 1 & 61.12 & 1.19 & 1.49 & 27 & 27 \cr 39 & 1 & 9.49 & 0.47 & 2.48 & 46 & 27 \cr 39 & 2 & 30.56 & 1.71 & 2.46 & 27 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = meklozin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 109 & 1 & 20.42 & 1.67 & 2.58 & 48 & 33 \cr 109 & 1 & 32.21 & 1.15 & 1.56 & 48 & 33 \cr 109 & 1 & 57.92 & 2.57 & 1.47 & 1 & 33 \cr 109 & 1 & 57.92 & 2.57 & 1.47 & 1 & 33 \cr 109 & 2 & 38.52 & 1.56 & 1.53 & 1 & 33 \cr 109 & 2 & 38.52 & 1.56 & 1.53 & 1 & 33 \cr 111 & 1 & 19.11 & 2.34 & 1.44 & 1 & 27 \cr 111 & 1 & 19.11 & 2.34 & 1.44 & 1 & 27 \cr 111 & 1 & 22.98 & 2.16 & 1.83 & 1 & 41 \cr 111 & 1 & 22.98 & 2.16 & 1.83 & 1 & 41 \cr 111 & 1 & 28.97 & 1.56 & 3.14 & 1 & 46 \cr 111 & 1 & 28.97 & 1.56 & 3.14 & 1 & 46 \cr 111 & 1 & 30.84 & 1.9 & 2.47 & 1 & 27 \cr 111 & 1 & 30.84 & 1.9 & 2.47 & 1 & 27 \cr 111 & 1 & 35.62 & 1.07 & 1.43 & 48 & 27 \cr 111 & 1 & 38.56 & 1.03 & 1.5 & 48 & 27 \cr 111 & 1 & 49.34 & 0.37 & 1.64 & 48 & 44 \cr 111 & 1 & 50.09 & 0.79 & 1.44 & 48 & 41 \cr 111 & 1 & 56.02 & 0.7 & 1.32 & 48 & 38 \cr 111 & 1 & 58.93 & 0.45 & 1.49 & 48 & 27 \cr 111 & 2 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 111 & 2 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = bupivakain 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 41.59 & 0.64 & 1.66 & 34 & 46 \cr 27 & 1 & 53.15 & 0.55 & 1.95 & 34 & 46 \cr 27 & 2 & 10.27 & 2.13 & 1.5 & 34 & 27 \cr 110 & 1 & 42.73 & 2 & 2.47 & 1 & 34 \cr 110 & 1 & 42.73 & 2 & 2.47 & 1 & 34 \cr 110 & 1 & 49.88 & 0.75 & 1.54 & 48 & 34 \cr 110 & 2 & 47.6 & 1.79 & 1.5 & 1 & 34 \cr 110 & 2 & 47.6 & 1.79 & 1.5 & 1 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = bensatropin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 21.23 & 1.44 & 3.05 & 33 & 46 \cr 15 & 1 & 24.81 & 1.04 & 2.56 & 33 & 46 \cr 15 & 1 & 31.56 & 1.61 & 1.47 & 33 & 27 \cr 15 & 1 & 33.11 & 0.97 & 1.93 & 33 & 46 \cr 15 & 1 & 35.64 & 2.26 & 1.52 & 33 & 27 \cr 15 & 1 & 38.02 & 1.22 & 2.35 & 33 & 46 \cr 15 & 1 & 40.24 & 0.78 & 2.39 & 33 & 46 \cr 15 & 1 & 41.93 & 1.8 & 2.62 & 33 & 38 \cr 15 & 1 & 47.18 & 1.74 & 1.38 & 33 & 41 \cr 15 & 1 & 50.59 & 1.13 & 2.75 & 33 & 44 \cr 15 & 1 & 54.99 & 1.45 & 1.21 & 33 & 38 \cr 15 & 1 & 59.49 & 0.91 & 2.45 & 33 & 44 \cr 15 & 1 & 8.79 & 0.41 & 2.91 & 33 & 27 \cr 15 & 2 & 56.88 & 3.18 & 1.44 & 33 & 27 \cr 87 & 1 & 15.81 & 1.56 & 0.74 & 18 & 38 \cr 87 & 1 & 27.18 & 1.14 & 1.66 & 18 & 46 \cr 87 & 1 & 39.8 & 0.58 & 2.86 & 18 & 27 \cr 87 & 1 & 44.12 & 0.98 & 2.17 & 18 & 46 \cr 87 & 1 & 58.39 & 1.23 & 1.93 & 18 & 44 \cr 87 & 2 & 10.34 & 1.59 & 2.55 & 18 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = Frontalin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 41.59 & 0.64 & 1.66 & 34 & 46 \cr 27 & 1 & 53.15 & 0.55 & 1.95 & 34 & 46 \cr 27 & 2 & 44.33 & 0.6 & 1.37 & 34 & 39 \cr 27 & 2 & 52.52 & 0.63 & 1.4 & 34 & 27 \cr 87 & 1 & 15.81 & 1.56 & 0.74 & 18 & 38 \cr 87 & 1 & 27.18 & 1.14 & 1.66 & 18 & 46 \cr 87 & 1 & 39.8 & 0.58 & 2.86 & 18 & 27 \cr 87 & 1 & 44.12 & 0.98 & 2.17 & 18 & 46 \cr 87 & 1 & 58.39 & 1.23 & 1.93 & 18 & 44 \cr 87 & 2 & 29.35 & 0.08 & 1.13 & 18 & 39 \cr 87 & 2 & 46.11 & 0.39 & 1.58 & 18 & 27 \cr 87 & 2 & 48.06 & 0.63 & 1.13 & 18 & 39 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = metadon Molecule 2 = meklozin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 18.3 & 1.32 & 2.98 & 48 & 28 \cr 257 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 257 & 2 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 2 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 2 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 2 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 2 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 2 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 2 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 2 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 2 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 2 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 261 & 1 & 10.34 & 1.38 & 3.54 & 1 & 48 \cr 261 & 1 & 10.34 & 1.38 & 3.54 & 1 & 48 \cr 261 & 2 & 41.83 & 1.53 & 2.94 & 1 & 1 \cr 261 & 2 & 41.83 & 1.53 & 2.94 & 1 & 1 \cr 261 & 2 & 41.83 & 1.53 & 2.94 & 1 & 1 \cr 261 & 2 & 41.83 & 1.53 & 2.94 & 1 & 1 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = metadon Molecule 2 = fysostigmin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 57 & 1 & 22.85 & 1.2 & 2.42 & 54 & 48 \cr 57 & 2 & 24.9 & 2.98 & 1.5 & 23 & 1 \cr 57 & 2 & 24.9 & 2.98 & 1.5 & 23 & 1 \cr 113 & 1 & 18.3 & 1.32 & 2.98 & 48 & 28 \cr 113 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 113 & 2 & 43.13 & 1.14 & 2.72 & 1 & 28 \cr 113 & 2 & 43.13 & 1.14 & 2.72 & 1 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = metadon Molecule 2 = bensatropin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 482 & 1 & 30.29 & 2.82 & 0.78 & 53 & 34 \cr 482 & 1 & 44.08 & 3.24 & 2.53 & 23 & 34 \cr 482 & 2 & 38.09 & 4.6 & 2.56 & 23 & 34 \cr 626 & 1 & 44.08 & 3.24 & 2.53 & 23 & 34 \cr 626 & 2 & 38.09 & 4.6 & 2.56 & 23 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = metadon Molecule 2 = Mescaline 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 18.3 & 1.32 & 2.98 & 48 & 28 \cr 257 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 257 & 2 & 2.68 & 2.36 & 4.57 & 11 & 28 \cr 689 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 689 & 2 & 2.68 & 2.36 & 4.57 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = metadon Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 113 & 1 & 18.3 & 1.32 & 2.98 & 48 & 28 \cr 113 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 113 & 2 & 14.54 & 1.34 & 2.25 & 11 & 28 \cr 257 & 1 & 18.3 & 1.32 & 2.98 & 48 & 28 \cr 257 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 257 & 2 & 14.54 & 1.34 & 2.25 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = tiazotienol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 109 & 1 & 38.52 & 1.56 & 1.53 & 1 & 33 \cr 109 & 1 & 38.52 & 1.56 & 1.53 & 1 & 33 \cr 109 & 2 & 61.44 & 0.71 & 2.63 & 1 & 33 \cr 109 & 2 & 61.44 & 0.71 & 2.63 & 1 & 33 \cr 111 & 1 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 111 & 1 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 111 & 2 & 34.51 & 2.24 & 1.24 & 1 & 38 \cr 111 & 2 & 34.51 & 2.24 & 1.24 & 1 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = flumazenil 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 341 & 1 & 44.79 & 2.56 & 10.07 & 53 & 28 \cr 341 & 1 & 46.42 & 1.74 & 11.55 & 53 & 28 \cr 341 & 2 & 15.81 & 1.26 & 8.8 & 53 & 28 \cr 509 & 1 & 21.77 & 5.11 & 3.15 & 50 & 28 \cr 509 & 2 & 14.56 & 4.51 & 2.73 & 51 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = bensatropin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 341 & 1 & 44.79 & 2.56 & 10.07 & 53 & 28 \cr 341 & 1 & 46.42 & 1.74 & 11.55 & 53 & 28 \cr 341 & 2 & 51.47 & 2.1 & 8.22 & 23 & 28 \cr 341 & 2 & 51.71 & 1.64 & 9 & 23 & 28 \cr 543 & 1 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 543 & 1 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 543 & 2 & 15.82 & 3.51 & 1.4 & 1 & 27 \cr 543 & 2 & 15.82 & 3.51 & 1.4 & 1 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = terfenadin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 31.39 & 1.03 & 1.43 & 48 & 27 \cr 111 & 1 & 40.7 & 0.85 & 1.43 & 48 & 27 \cr 111 & 2 & 35.41 & 1.52 & 1.46 & 1 & 27 \cr 111 & 2 & 35.41 & 1.52 & 1.46 & 1 & 27 \cr 341 & 1 & 40.4 & 2.24 & 8.95 & 23 & 28 \cr 341 & 1 & 40.78 & 3.01 & 7.53 & 23 & 28 \cr 341 & 2 & 41.49 & 2.2 & 16.24 & 54 & 28 \cr 341 & 2 & 48.02 & 1.99 & 16.87 & 54 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = benzocaine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 113 & 1 & 15.05 & 1.01 & 2.94 & 48 & 28 \cr 113 & 1 & 18.68 & 1.69 & 2.95 & 48 & 28 \cr 113 & 2 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr 257 & 1 & 15.05 & 1.01 & 2.94 & 48 & 28 \cr 257 & 1 & 18.68 & 1.69 & 2.95 & 48 & 28 \cr 257 & 2 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = bensatropin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 185 & 1 & 49.21 & 1.9 & 3.07 & 27 & 28 \cr 185 & 1 & 49.2 & 2.2 & 2.42 & 27 & 28 \cr 185 & 1 & 60.15 & 1.63 & 2.42 & 27 & 28 \cr 185 & 2 & 61.61 & 0.94 & 6.35 & 27 & 28 \cr 341 & 1 & 40.4 & 2.24 & 8.95 & 23 & 28 \cr 341 & 1 & 40.78 & 3.01 & 7.53 & 23 & 28 \cr 341 & 2 & 51.47 & 2.1 & 8.22 & 23 & 28 \cr 341 & 2 & 51.71 & 1.64 & 9 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = Piperonal 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 41 & 1 & 49.21 & 1.9 & 3.07 & 27 & 28 \cr 41 & 1 & 49.2 & 2.2 & 2.42 & 27 & 28 \cr 41 & 1 & 60.15 & 1.63 & 2.42 & 27 & 28 \cr 41 & 2 & 13.08 & 0.81 & 2.16 & 38 & 28 \cr 185 & 1 & 49.21 & 1.9 & 3.07 & 27 & 28 \cr 185 & 1 & 49.2 & 2.2 & 2.42 & 27 & 28 \cr 185 & 1 & 60.15 & 1.63 & 2.42 & 27 & 28 \cr 185 & 2 & 13.08 & 0.81 & 2.16 & 38 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = Epinaphrine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 341 & 1 & 40.4 & 2.24 & 8.95 & 23 & 28 \cr 341 & 1 & 40.78 & 3.01 & 7.53 & 23 & 28 \cr 341 & 2 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr 773 & 1 & 40.4 & 2.24 & 8.95 & 23 & 28 \cr 773 & 1 & 40.78 & 3.01 & 7.53 & 23 & 28 \cr 773 & 2 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 113 & 1 & 15.05 & 1.01 & 2.94 & 48 & 28 \cr 113 & 1 & 18.68 & 1.69 & 2.95 & 48 & 28 \cr 113 & 2 & 14.54 & 1.34 & 2.25 & 11 & 28 \cr 257 & 1 & 15.05 & 1.01 & 2.94 & 48 & 28 \cr 257 & 1 & 18.68 & 1.69 & 2.95 & 48 & 28 \cr 257 & 2 & 14.54 & 1.34 & 2.25 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = m-Cresol Molecule 2 = tyrosine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 21.68 & 1 & 2.26 & 49 & 28 \cr 137 & 2 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 281 & 1 & 21.68 & 1 & 2.26 & 49 & 28 \cr 281 & 2 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = m-Cresol Molecule 2 = losartan 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 23.2 & 0.91 & 2.11 & 53 & 28 \cr 197 & 2 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 281 & 1 & 21.68 & 1 & 2.26 & 49 & 28 \cr 281 & 2 & 28.84 & 2.57 & 4.65 & 62 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = m-Cresol Molecule 2 = ar0016 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 53 & 1 & 23.2 & 0.91 & 2.11 & 53 & 28 \cr 53 & 2 & 10.18 & 0.48 & 3.19 & 54 & 28 \cr 197 & 1 & 23.2 & 0.91 & 2.11 & 53 & 28 \cr 197 & 2 & 10.18 & 0.48 & 3.19 & 54 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = m-Cresol Molecule 2 = Piperonal 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 21.68 & 1 & 2.26 & 49 & 28 \cr 137 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr 281 & 1 & 21.68 & 1 & 2.26 & 49 & 28 \cr 281 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = m-Cresol Molecule 2 = Phenol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 21.68 & 1 & 2.26 & 49 & 28 \cr 137 & 2 & 0.46 & 0.66 & 2.26 & 49 & 28 \cr 281 & 1 & 21.68 & 1 & 2.26 & 49 & 28 \cr 281 & 2 & 0.46 & 0.66 & 2.26 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = m-Cresol Molecule 2 = Dopamine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 21.68 & 1 & 2.26 & 49 & 28 \cr 137 & 2 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 137 & 2 & 38.56 & 1.39 & 2.26 & 49 & 28 \cr 281 & 1 & 21.68 & 1 & 2.26 & 49 & 28 \cr 281 & 2 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 281 & 2 & 38.56 & 1.39 & 2.26 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = m-Cresol Molecule 2 = Benzaldehyde 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 21.68 & 1 & 2.26 & 49 & 28 \cr 137 & 2 & 0.92 & 0.76 & 3.11 & 19 & 28 \cr 281 & 1 & 21.68 & 1 & 2.26 & 49 & 28 \cr 281 & 2 & 0.92 & 0.76 & 3.11 & 19 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = m-Cresol Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 21.68 & 1 & 2.26 & 49 & 28 \cr 137 & 2 & 14.22 & 1.33 & 2.19 & 49 & 28 \cr 281 & 1 & 21.68 & 1 & 2.26 & 49 & 28 \cr 281 & 2 & 14.22 & 1.33 & 2.19 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = terfenadin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 341 & 1 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 341 & 2 & 41.49 & 2.2 & 16.24 & 54 & 28 \cr 341 & 2 & 48.02 & 1.99 & 16.87 & 54 & 28 \cr 389 & 1 & 0.63 & 2.25 & 6.98 & 20 & 28 \cr 389 & 2 & 19.46 & 1.53 & 11.59 & 20 & 28 \cr 389 & 2 & 38.8 & 1.27 & 11.96 & 20 & 28 \cr 389 & 2 & 58.59 & 2.33 & 10.24 & 20 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = lofepramin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 341 & 1 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 341 & 2 & 18.87 & 1.02 & 8.23 & 23 & 28 \cr 341 & 2 & 35.93 & 3.04 & 13.23 & 53 & 28 \cr 341 & 2 & 38.73 & 2.75 & 13.88 & 53 & 28 \cr 629 & 1 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 629 & 2 & 36.4 & 4.81 & 5.02 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = fysostigmin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 161 & 1 & 29.6 & 1.92 & 4.94 & 57 & 28 \cr 161 & 2 & 18.76 & 2.41 & 3.48 & 22 & 28 \cr 161 & 2 & 30.49 & 1.08 & 3.39 & 33 & 28 \cr 197 & 1 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 197 & 2 & 14.74 & 2.29 & 5.91 & 23 & 28 \cr 197 & 2 & 28.69 & 1.87 & 3.85 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = Piperonal 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 281 & 1 & 28.84 & 2.57 & 4.65 & 62 & 28 \cr 281 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr 713 & 1 & 28.84 & 2.57 & 4.65 & 62 & 28 \cr 713 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = Ibuprofen 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 197 & 2 & 4.78 & 1.74 & 3.26 & 54 & 28 \cr 629 & 1 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 629 & 2 & 4.78 & 1.74 & 3.26 & 54 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = Dopamine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 281 & 1 & 28.84 & 2.57 & 4.65 & 62 & 28 \cr 281 & 2 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 281 & 2 & 38.56 & 1.39 & 2.26 & 49 & 28 \cr 713 & 1 & 28.84 & 2.57 & 4.65 & 62 & 28 \cr 713 & 2 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = lofepramin Molecule 2 = terfenadin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 341 & 1 & 18.87 & 1.02 & 8.23 & 23 & 28 \cr 341 & 1 & 35.93 & 3.04 & 13.23 & 53 & 28 \cr 341 & 1 & 38.73 & 2.75 & 13.88 & 53 & 28 \cr 341 & 2 & 41.49 & 2.2 & 16.24 & 54 & 28 \cr 341 & 2 & 48.02 & 1.99 & 16.87 & 54 & 28 \cr 401 & 1 & 15.47 & 1.49 & 7.27 & 1 & 28 \cr 401 & 1 & 15.47 & 1.49 & 7.27 & 1 & 28 \cr 401 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 401 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 401 & 1 & 8.64 & 1.98 & 10.07 & 1 & 28 \cr 401 & 1 & 8.64 & 1.98 & 10.07 & 1 & 28 \cr 401 & 2 & 12.3 & 3.19 & 7.73 & 1 & 28 \cr 401 & 2 & 12.3 & 3.19 & 7.73 & 1 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = lofepramin Molecule 2 = simanneal 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 329 & 1 & 6.78 & 1.16 & 11.67 & 39 & 28 \cr 329 & 2 & 22.43 & 0.97 & 8.35 & 38 & 28 \cr 401 & 1 & 15.47 & 1.49 & 7.27 & 1 & 28 \cr 401 & 1 & 15.47 & 1.49 & 7.27 & 1 & 28 \cr 401 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 401 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 401 & 1 & 8.64 & 1.98 & 10.07 & 1 & 28 \cr 401 & 1 & 8.64 & 1.98 & 10.07 & 1 & 28 \cr 401 & 2 & 35.68 & 0.71 & 8.97 & 1 & 28 \cr 401 & 2 & 35.68 & 0.71 & 8.97 & 1 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = lofepramin Molecule 2 = flumazenil 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 339 & 1 & 4.23 & 2.29 & 13.92 & 53 & 39 \cr 339 & 1 & 57.42 & 1.49 & 7.41 & 23 & 39 \cr 339 & 2 & 10.03 & 2.47 & 6.34 & 53 & 39 \cr 341 & 1 & 18.87 & 1.02 & 8.23 & 23 & 28 \cr 341 & 1 & 35.93 & 3.04 & 13.23 & 53 & 28 \cr 341 & 1 & 38.73 & 2.75 & 13.88 & 53 & 28 \cr 341 & 2 & 15.81 & 1.26 & 8.8 & 53 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = lofepramin Molecule 2 = benzocaine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 257 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 257 & 2 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr 545 & 1 & 41.99 & 3.98 & 2.77 & 1 & 28 \cr 545 & 1 & 41.99 & 3.98 & 2.77 & 1 & 28 \cr 545 & 1 & 57.38 & 3.61 & 2.79 & 1 & 28 \cr 545 & 1 & 57.38 & 3.61 & 2.79 & 1 & 28 \cr 545 & 2 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = lofepramin Molecule 2 = Epinaphrine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 341 & 1 & 18.87 & 1.02 & 8.23 & 23 & 28 \cr 341 & 1 & 35.93 & 3.04 & 13.23 & 53 & 28 \cr 341 & 1 & 38.73 & 2.75 & 13.88 & 53 & 28 \cr 341 & 2 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr 629 & 1 & 36.4 & 4.81 & 5.02 & 23 & 28 \cr 629 & 2 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = kokain Molecule 2 = terfenadin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 14.52 & 3.01 & 1.38 & 1 & 27 \cr 111 & 1 & 14.52 & 3.01 & 1.38 & 1 & 27 \cr 111 & 2 & 35.41 & 1.52 & 1.46 & 1 & 27 \cr 111 & 2 & 35.41 & 1.52 & 1.46 & 1 & 27 \cr 171 & 1 & 33.83 & 1.98 & 2.6 & 34 & 38 \cr 171 & 2 & 0.45 & 1.07 & 6.45 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = kokain Molecule 2 = bupivakain 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 33.83 & 1.98 & 2.6 & 34 & 38 \cr 27 & 1 & 35.66 & 1.69 & 1.52 & 34 & 27 \cr 27 & 1 & 61.9 & 2.6 & 1.45 & 34 & 27 \cr 27 & 2 & 10.27 & 2.13 & 1.5 & 34 & 27 \cr 110 & 1 & 24.12 & 2.31 & 2.89 & 1 & 34 \cr 110 & 1 & 24.12 & 2.31 & 2.89 & 1 & 34 \cr 110 & 2 & 47.6 & 1.79 & 1.5 & 1 & 34 \cr 110 & 2 & 47.6 & 1.79 & 1.5 & 1 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = karbamazepin Molecule 2 = Ibuprofen 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 29 & 1 & 41.48 & 1.39 & 2.57 & 29 & 28 \cr 29 & 2 & 4.43 & 1.3 & 2.9 & 34 & 28 \cr 173 & 1 & 41.48 & 1.39 & 2.57 & 29 & 28 \cr 173 & 2 & 4.43 & 1.3 & 2.9 & 34 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = karbamazepin Molecule 2 = Epinaphrine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 1313 & 1 & 62.56 & 1.4 & 3.07 & 22 & 28 \cr 1313 & 2 & 67.7 & 0.23 & 2.9 & 33 & 28 \cr 1457 & 1 & 61.08 & 1.36 & 3.23 & 22 & 28 \cr 1457 & 1 & 62.56 & 1.4 & 3.07 & 22 & 28 \cr 1457 & 2 & 67.7 & 0.23 & 2.9 & 33 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = karbamazepin Molecule 2 = Amphetamine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 173 & 1 & 41.48 & 1.39 & 2.57 & 29 & 28 \cr 173 & 2 & 42.62 & 0.27 & 3.69 & 34 & 28 \cr 1469 & 1 & 41.48 & 1.39 & 2.57 & 29 & 28 \cr 1469 & 2 & 42.62 & 0.27 & 3.69 & 34 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = isopropylammelide Molecule 2 = 2-hydroxy-4,6-diamino-1,3,5-triazine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 140 & 1 & 18.98 & 2.11 & 2.19 & 49 & 60 \cr 140 & 1 & 40.9 & 1.71 & 2.19 & 49 & 60 \cr 140 & 2 & 0.77 & 1.1 & 2.18 & 49 & 60 \cr 284 & 1 & 18.98 & 2.11 & 2.19 & 49 & 60 \cr 284 & 1 & 40.9 & 1.71 & 2.19 & 49 & 60 \cr 284 & 2 & 0.77 & 1.1 & 2.18 & 49 & 60 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = tiazotienol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 14.65 & 2.67 & 2.57 & 1 & 38 \cr 111 & 1 & 14.65 & 2.67 & 2.57 & 1 & 38 \cr 111 & 1 & 39.98 & 1.86 & 1.15 & 1 & 38 \cr 111 & 1 & 39.98 & 1.86 & 1.15 & 1 & 38 \cr 111 & 2 & 34.51 & 2.24 & 1.24 & 1 & 38 \cr 111 & 2 & 34.51 & 2.24 & 1.24 & 1 & 38 \cr 159 & 1 & 6.74 & 1.33 & 5.55 & 22 & 38 \cr 159 & 2 & 30.53 & 0.98 & 3.77 & 33 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = bensatropin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 13.71 & 2.07 & 1.26 & 33 & 38 \cr 15 & 2 & 56.88 & 3.18 & 1.44 & 33 & 27 \cr 185 & 1 & 16.06 & 1.12 & 3.94 & 38 & 28 \cr 185 & 1 & 60.17 & 0.58 & 2.17 & 38 & 28 \cr 185 & 2 & 61.61 & 0.94 & 6.35 & 27 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = Piperonal 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 41 & 1 & 60.17 & 0.58 & 2.17 & 38 & 28 \cr 41 & 2 & 13.08 & 0.81 & 2.16 & 38 & 28 \cr 185 & 1 & 16.06 & 1.12 & 3.94 & 38 & 28 \cr 185 & 1 & 60.17 & 0.58 & 2.17 & 38 & 28 \cr 185 & 2 & 13.08 & 0.81 & 2.16 & 38 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = Epinaphrine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 60.26 & 2.21 & 1.55 & 36 & 33 \cr 97 & 2 & 60.24 & 1.73 & 0.93 & 20 & 33 \cr 197 & 1 & 14.74 & 2.29 & 5.91 & 23 & 28 \cr 197 & 1 & 28.69 & 1.87 & 3.85 & 23 & 28 \cr 197 & 2 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = Coniine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 13.71 & 2.07 & 1.26 & 33 & 38 \cr 15 & 2 & 26.23 & 0.72 & 1.49 & 33 & 27 \cr 195 & 1 & 29.19 & 2.47 & 2.64 & 23 & 38 \cr 195 & 2 & 4.66 & 0.29 & 3.43 & 54 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = flumazenil Molecule 2 = simanneal 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 3 & 1 & 35.19 & 1.39 & 1.67 & 7 & 39 \cr 3 & 2 & 14.17 & 0.99 & 2.93 & 9 & 27 \cr 147 & 1 & 7.35 & 1.59 & 4.82 & 9 & 39 \cr 147 & 2 & 12.34 & 1.44 & 3.75 & 9 & 38 \cr 147 & 2 & 14.17 & 0.99 & 2.93 & 9 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = flumazenil Molecule 2 = Piperonal 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 41 & 1 & 18.93 & 1.96 & 2.57 & 39 & 28 \cr 41 & 2 & 13.08 & 0.81 & 2.16 & 38 & 28 \cr 185 & 1 & 18.93 & 1.96 & 2.57 & 39 & 28 \cr 185 & 2 & 13.08 & 0.81 & 2.16 & 38 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = exo-Brevicomin Molecule 2 = tiazotienol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 87 & 1 & 42.26 & 0.46 & 1.71 & 18 & 27 \cr 87 & 2 & 52.99 & 3.04 & 0.97 & 3 & 38 \cr 231 & 1 & 42.26 & 0.46 & 1.71 & 18 & 27 \cr 231 & 2 & 57.57 & 1.06 & 6.38 & 55 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = exo-Brevicomin Molecule 2 = beta-D-Gal 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 86 & 1 & 54.76 & 0.68 & 1.25 & 18 & 34 \cr 86 & 2 & 44.03 & 0.42 & 2.47 & 18 & 34 \cr 86 & 2 & 58.68 & 1.15 & 1.27 & 18 & 34 \cr 87 & 1 & 42.26 & 0.46 & 1.71 & 18 & 27 \cr 87 & 2 & 22.93 & 0.49 & 1.01 & 18 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = bupivakain Molecule 2 = terfenadin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 351 & 1 & 58.16 & 1.03 & 6.55 & 28 & 27 \cr 351 & 2 & 7.85 & 2.46 & 9.13 & 28 & 27 \cr 401 & 1 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 401 & 1 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 401 & 2 & 12.3 & 3.19 & 7.73 & 1 & 28 \cr 401 & 2 & 12.3 & 3.19 & 7.73 & 1 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = bupivakain Molecule 2 = bensatropin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 459 & 1 & 10.27 & 2.13 & 1.5 & 34 & 27 \cr 459 & 2 & 53.93 & 3.21 & 1.44 & 34 & 27 \cr 626 & 1 & 38.83 & 2.22 & 3.73 & 54 & 34 \cr 626 & 2 & 38.09 & 4.6 & 2.56 & 23 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = bupivakain Molecule 2 = Amphetamine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 173 & 1 & 25.54 & 1.45 & 5.12 & 34 & 28 \cr 173 & 2 & 42.62 & 0.27 & 3.69 & 34 & 28 \cr 257 & 1 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 257 & 1 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 257 & 2 & 60.92 & 0.45 & 3.66 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = budesonid Molecule 2 = tiazotienol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 85 & 1 & 31.99 & 2.4 & 2.65 & 35 & 33 \cr 85 & 1 & 32.36 & 3.07 & 1.21 & 18 & 33 \cr 85 & 1 & 50.76 & 2.62 & 1.87 & 18 & 33 \cr 85 & 2 & 2.28 & 2.51 & 2.72 & 55 & 33 \cr 87 & 1 & 16.42 & 2.19 & 2.89 & 35 & 27 \cr 87 & 2 & 52.99 & 3.04 & 0.97 & 3 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = budesonid Molecule 2 = prazikvantel 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 13.36 & 1.61 & 1.5 & 34 & 27 \cr 27 & 1 & 39.07 & 1.64 & 2.87 & 34 & 27 \cr 27 & 2 & 21.89 & 2.78 & 2.97 & 34 & 27 \cr 27 & 2 & 24.19 & 2.15 & 1.47 & 34 & 27 \cr 27 & 2 & 59.87 & 1.01 & 1.44 & 34 & 27 \cr 39 & 1 & 29.7 & 1.74 & 2.52 & 27 & 27 \cr 39 & 2 & 30.56 & 1.71 & 2.46 & 27 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = budesonid Molecule 2 = bensatropin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 20.33 & 2.16 & 1.55 & 33 & 27 \cr 15 & 1 & 25.36 & 1.54 & 1.56 & 33 & 27 \cr 15 & 1 & 36.49 & 0.84 & 2.84 & 33 & 27 \cr 15 & 2 & 56.88 & 3.18 & 1.44 & 33 & 27 \cr 87 & 1 & 16.42 & 2.19 & 2.89 & 35 & 27 \cr 87 & 2 & 10.34 & 1.59 & 2.55 & 18 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = budesonid Molecule 2 = R-Seudenol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 20.33 & 2.16 & 1.55 & 33 & 27 \cr 15 & 1 & 25.36 & 1.54 & 1.56 & 33 & 27 \cr 15 & 1 & 36.49 & 0.84 & 2.84 & 33 & 27 \cr 15 & 2 & 4.09 & 0.75 & 1.51 & 33 & 27 \cr 97 & 1 & 50.74 & 1.58 & 1.56 & 36 & 33 \cr 97 & 2 & 35.63 & 1.86 & 0.93 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = beta-D-Gal Molecule 2 = santene 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 10.59 & 0.86 & 1.45 & 33 & 27 \cr 15 & 1 & 14.76 & 0.64 & 1.46 & 33 & 27 \cr 15 & 1 & 14.79 & 0.66 & 1.48 & 33 & 27 \cr 15 & 2 & 41.05 & 0.87 & 1.22 & 33 & 38 \cr 27 & 1 & 11.6 & 0.85 & 1.46 & 34 & 27 \cr 27 & 1 & 12.58 & 0.84 & 1.48 & 34 & 27 \cr 27 & 2 & 40.35 & 0.88 & 1.22 & 34 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = beta-D-Gal Molecule 2 = 4-Methylheptan-3-ol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 16.44 & 2.3 & 2.03 & 20 & 33 \cr 97 & 1 & 20.01 & 2.01 & 0.92 & 20 & 33 \cr 97 & 1 & 55.7 & 1.67 & 2.02 & 20 & 33 \cr 97 & 2 & 27.27 & 0.56 & 2.08 & 20 & 33 \cr 241 & 1 & 14.42 & 0.52 & 3.77 & 20 & 33 \cr 241 & 1 & 16.44 & 2.3 & 2.03 & 20 & 33 \cr 241 & 1 & 18.28 & 0.9 & 4.83 & 20 & 33 \cr 241 & 1 & 32.72 & 0.66 & 3.72 & 20 & 33 \cr 241 & 1 & 45.31 & 1.89 & 3.32 & 20 & 33 \cr 241 & 1 & 55.08 & 1.03 & 3.3 & 20 & 33 \cr 241 & 1 & 55.48 & 1.05 & 3.28 & 20 & 33 \cr 241 & 1 & 55.7 & 1.67 & 2.02 & 20 & 33 \cr 241 & 1 & 56.36 & 1.11 & 3.29 & 20 & 33 \cr 241 & 2 & 27.27 & 0.56 & 2.08 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = benzocaine Molecule 2 = simanneal 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 149 & 1 & 45.23 & 0.33 & 3.59 & 9 & 28 \cr 149 & 2 & 6.23 & 2.79 & 4.6 & 9 & 28 \cr 153 & 1 & 10.96 & 0.9 & 5.83 & 9 & 11 \cr 153 & 2 & 8.87 & 1.74 & 4.41 & 9 & 1 \cr 153 & 2 & 8.87 & 1.74 & 4.41 & 9 & 1 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = benzocaine Molecule 2 = fysostigmin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 113 & 1 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr 113 & 2 & 43.13 & 1.14 & 2.72 & 1 & 28 \cr 113 & 2 & 43.13 & 1.14 & 2.72 & 1 & 28 \cr 197 & 1 & 6.83 & 1.2 & 5.54 & 53 & 28 \cr 197 & 2 & 14.74 & 2.29 & 5.91 & 23 & 28 \cr 197 & 2 & 28.69 & 1.87 & 3.85 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = benzocaine Molecule 2 = Amphetamine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 6.83 & 1.2 & 5.54 & 53 & 28 \cr 197 & 2 & 15.65 & 0.58 & 4.41 & 53 & 28 \cr 257 & 1 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr 257 & 2 & 60.92 & 0.45 & 3.66 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = benzocaine Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 113 & 1 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr 113 & 2 & 14.54 & 1.34 & 2.25 & 11 & 28 \cr 257 & 1 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr 257 & 2 & 14.54 & 1.34 & 2.25 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = bensatropin Molecule 2 = Amphetamine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 482 & 1 & 38.09 & 4.6 & 2.56 & 23 & 34 \cr 482 & 2 & 21.87 & 2.4 & 0.77 & 53 & 34 \cr 544 & 1 & 7.77 & 4.93 & 1.49 & 1 & 23 \cr 544 & 1 & 7.77 & 4.93 & 1.49 & 1 & 23 \cr 544 & 2 & 60.61 & 2.34 & 1.44 & 11 & 53 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = atrazine Molecule 2 = 4-Methylheptan-3-ol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 244 & 1 & 3.77 & 2.43 & 4.39 & 60 & 53 \cr 244 & 2 & 58.28 & 1.83 & 1.72 & 20 & 54 \cr 676 & 1 & 3.77 & 2.43 & 4.39 & 60 & 53 \cr 676 & 2 & 58.28 & 1.83 & 1.72 & 20 & 54 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = atrazine Molecule 2 = 2-chloro-4,6-diamino-1,3,5-triazine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 80 & 1 & 9.77 & 1.63 & 3.08 & 50 & 60 \cr 80 & 2 & 0.66 & 1.18 & 3.08 & 50 & 60 \cr 224 & 1 & 9.77 & 1.63 & 3.08 & 50 & 60 \cr 224 & 2 & 0.66 & 1.18 & 3.08 & 50 & 60 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = ar0016 Molecule 2 = S-6-Methyl 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 2646 & 1 & 87.89 & 2.04 & 0.61 & 54 & 21 \cr 2646 & 2 & 85.01 & 2.81 & 1 & 54 & 21 \cr 3078 & 1 & 87.89 & 2.04 & 0.61 & 54 & 21 \cr 3078 & 2 & 85.01 & 2.81 & 1 & 54 & 21 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = ar0016 Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 77 & 1 & 32.22 & 0.56 & 3.11 & 21 & 28 \cr 77 & 2 & 0.81 & 1.16 & 3.08 & 50 & 28 \cr 221 & 1 & 32.22 & 0.56 & 3.11 & 21 & 28 \cr 221 & 2 & 0.81 & 1.16 & 3.08 & 50 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = santene 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 12.35 & 0.52 & 1.45 & 33 & 27 \cr 15 & 1 & 15.92 & 0.57 & 1.47 & 33 & 27 \cr 15 & 1 & 18.23 & 0.79 & 1.48 & 33 & 27 \cr 15 & 2 & 41.05 & 0.87 & 1.22 & 33 & 38 \cr 27 & 1 & 6.38 & 0.96 & 1.47 & 34 & 27 \cr 27 & 1 & 9.84 & 0.93 & 1.45 & 34 & 27 \cr 27 & 2 & 40.35 & 0.88 & 1.22 & 34 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = exo-Brevicomin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 86 & 1 & 57.38 & 1.22 & 1.27 & 18 & 34 \cr 86 & 1 & 61.8 & 0.89 & 2.16 & 18 & 34 \cr 86 & 2 & 54.76 & 0.68 & 1.25 & 18 & 34 \cr 87 & 1 & 26.67 & 0.55 & 1.01 & 18 & 27 \cr 87 & 2 & 42.26 & 0.46 & 1.71 & 18 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = Epinaphrine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 10.9 & 2.22 & 2.02 & 20 & 33 \cr 97 & 1 & 22.28 & 1.92 & 0.92 & 20 & 33 \cr 97 & 1 & 53.35 & 1.61 & 2.03 & 20 & 33 \cr 97 & 1 & 56.13 & 1.49 & 0.93 & 20 & 33 \cr 97 & 1 & 56.37 & 1.81 & 2.02 & 20 & 33 \cr 97 & 2 & 60.24 & 1.73 & 0.93 & 20 & 33 \cr 529 & 1 & 10.9 & 2.22 & 2.02 & 20 & 33 \cr 529 & 1 & 22.28 & 1.92 & 0.92 & 20 & 33 \cr 529 & 1 & 56.37 & 1.81 & 2.02 & 20 & 33 \cr 529 & 2 & 60.24 & 1.73 & 0.93 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = D-tartarate 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 10.9 & 2.22 & 2.02 & 20 & 33 \cr 97 & 1 & 22.28 & 1.92 & 0.92 & 20 & 33 \cr 97 & 1 & 53.35 & 1.61 & 2.03 & 20 & 33 \cr 97 & 1 & 56.13 & 1.49 & 0.93 & 20 & 33 \cr 97 & 1 & 56.37 & 1.81 & 2.02 & 20 & 33 \cr 97 & 2 & 34.94 & 0.28 & 2.05 & 20 & 33 \cr 97 & 2 & 56.45 & 0.96 & 0.88 & 20 & 33 \cr 241 & 1 & 10.9 & 2.22 & 2.02 & 20 & 33 \cr 241 & 1 & 18.07 & 0.67 & 3.73 & 20 & 33 \cr 241 & 1 & 35.11 & 1.09 & 4.52 & 20 & 33 \cr 241 & 1 & 39.12 & 0.47 & 3.24 & 20 & 33 \cr 241 & 1 & 43.53 & 1.8 & 3.32 & 20 & 33 \cr 241 & 1 & 47.89 & 0.91 & 3.3 & 20 & 33 \cr 241 & 1 & 51.3 & 1.13 & 3.3 & 20 & 33 \cr 241 & 1 & 53.35 & 1.61 & 2.03 & 20 & 33 \cr 241 & 1 & 56.37 & 1.81 & 2.02 & 20 & 33 \cr 241 & 2 & 34.94 & 0.28 & 2.05 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = 4-Methylheptan-3-ol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 10.9 & 2.22 & 2.02 & 20 & 33 \cr 97 & 1 & 22.28 & 1.92 & 0.92 & 20 & 33 \cr 97 & 1 & 53.35 & 1.61 & 2.03 & 20 & 33 \cr 97 & 1 & 56.13 & 1.49 & 0.93 & 20 & 33 \cr 97 & 1 & 56.37 & 1.81 & 2.02 & 20 & 33 \cr 97 & 2 & 27.27 & 0.56 & 2.08 & 20 & 33 \cr 241 & 1 & 10.9 & 2.22 & 2.02 & 20 & 33 \cr 241 & 1 & 18.07 & 0.67 & 3.73 & 20 & 33 \cr 241 & 1 & 35.11 & 1.09 & 4.52 & 20 & 33 \cr 241 & 1 & 39.12 & 0.47 & 3.24 & 20 & 33 \cr 241 & 1 & 43.53 & 1.8 & 3.32 & 20 & 33 \cr 241 & 1 & 47.89 & 0.91 & 3.3 & 20 & 33 \cr 241 & 1 & 51.3 & 1.13 & 3.3 & 20 & 33 \cr 241 & 1 & 53.35 & 1.61 & 2.03 & 20 & 33 \cr 241 & 1 & 56.37 & 1.81 & 2.02 & 20 & 33 \cr 241 & 2 & 27.27 & 0.56 & 2.08 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Piperonal Molecule 2 = Phenol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr 137 & 2 & 0.46 & 0.66 & 2.26 & 49 & 28 \cr 281 & 1 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr 281 & 2 & 0.46 & 0.66 & 2.26 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Pentachlorophenol Molecule 2 = tyrosine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 0.19 & 1.33 & 2.26 & 49 & 28 \cr 137 & 2 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr 281 & 1 & 0.19 & 1.33 & 2.26 & 49 & 28 \cr 281 & 2 & 22.55 & 2.52 & 2.27 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Pentachlorophenol Molecule 2 = m-Cresol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 0.19 & 1.33 & 2.26 & 49 & 28 \cr 137 & 2 & 21.68 & 1 & 2.26 & 49 & 28 \cr 281 & 1 & 0.19 & 1.33 & 2.26 & 49 & 28 \cr 281 & 2 & 21.68 & 1 & 2.26 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Pentachlorophenol Molecule 2 = ar0016 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 77 & 1 & 0.43 & 1.35 & 3.1 & 50 & 28 \cr 77 & 1 & 5.97 & 1.66 & 3.1 & 50 & 28 \cr 77 & 1 & 6.01 & 1.66 & 3.1 & 50 & 28 \cr 77 & 1 & 6.83 & 1.46 & 3.1 & 50 & 28 \cr 77 & 1 & 6.8 & 1.46 & 3.1 & 50 & 28 \cr 77 & 2 & 32.22 & 0.56 & 3.11 & 21 & 28 \cr 221 & 1 & 0.43 & 1.35 & 3.1 & 50 & 28 \cr 221 & 1 & 5.97 & 1.66 & 3.1 & 50 & 28 \cr 221 & 1 & 6.01 & 1.66 & 3.1 & 50 & 28 \cr 221 & 1 & 6.83 & 1.46 & 3.1 & 50 & 28 \cr 221 & 1 & 6.8 & 1.46 & 3.1 & 50 & 28 \cr 221 & 2 & 32.22 & 0.56 & 3.11 & 21 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Pentachlorophenol Molecule 2 = Piperonal 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 0.19 & 1.33 & 2.26 & 49 & 28 \cr 137 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr 281 & 1 & 0.19 & 1.33 & 2.26 & 49 & 28 \cr 281 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Pentachlorophenol Molecule 2 = Phenol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 0.19 & 1.33 & 2.26 & 49 & 28 \cr 137 & 2 & 0.46 & 0.66 & 2.26 & 49 & 28 \cr 281 & 1 & 0.19 & 1.33 & 2.26 & 49 & 28 \cr 281 & 2 & 0.46 & 0.66 & 2.26 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Pentachlorophenol Molecule 2 = Epinaphrine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 0.19 & 1.33 & 2.26 & 49 & 28 \cr 137 & 2 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 137 & 2 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 281 & 1 & 0.19 & 1.33 & 2.26 & 49 & 28 \cr 281 & 2 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 281 & 2 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Pentachlorophenol Molecule 2 = Dopamine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 0.19 & 1.33 & 2.26 & 49 & 28 \cr 137 & 2 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 137 & 2 & 38.56 & 1.39 & 2.26 & 49 & 28 \cr 281 & 1 & 0.19 & 1.33 & 2.26 & 49 & 28 \cr 281 & 2 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 281 & 2 & 38.56 & 1.39 & 2.26 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Pentachlorophenol Molecule 2 = Benzaldehyde 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 0.19 & 1.33 & 2.26 & 49 & 28 \cr 137 & 2 & 0.92 & 0.76 & 3.11 & 19 & 28 \cr 281 & 1 & 0.19 & 1.33 & 2.26 & 49 & 28 \cr 281 & 2 & 0.92 & 0.76 & 3.11 & 19 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine2 Molecule 2 = santene 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 35.83 & 1.44 & 1.25 & 34 & 38 \cr 27 & 2 & 40.35 & 0.88 & 1.22 & 34 & 38 \cr 2643 & 1 & 81.58 & 1.78 & 2.31 & 23 & 38 \cr 2643 & 2 & 58.21 & 0.56 & 1.22 & 31 & 38 \cr 2643 & 2 & 82.31 & 0.42 & 1.98 & 31 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine2 Molecule 2 = morfin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 35.83 & 1.44 & 1.25 & 34 & 38 \cr 27 & 2 & 41.59 & 0.64 & 1.66 & 34 & 46 \cr 27 & 2 & 53.15 & 0.55 & 1.95 & 34 & 46 \cr 110 & 1 & 53.44 & 1.24 & 1.4 & 1 & 34 \cr 110 & 1 & 53.44 & 1.24 & 1.4 & 1 & 34 \cr 110 & 2 & 42.73 & 2 & 2.47 & 1 & 34 \cr 110 & 2 & 42.73 & 2 & 2.47 & 1 & 34 \cr 110 & 2 & 49.88 & 0.75 & 1.54 & 48 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine2 Molecule 2 = kokain 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 35.83 & 1.44 & 1.25 & 34 & 38 \cr 27 & 2 & 33.83 & 1.98 & 2.6 & 34 & 38 \cr 27 & 2 & 35.66 & 1.69 & 1.52 & 34 & 27 \cr 27 & 2 & 61.9 & 2.6 & 1.45 & 34 & 27 \cr 110 & 1 & 53.44 & 1.24 & 1.4 & 1 & 34 \cr 110 & 1 & 53.44 & 1.24 & 1.4 & 1 & 34 \cr 110 & 2 & 24.12 & 2.31 & 2.89 & 1 & 34 \cr 110 & 2 & 24.12 & 2.31 & 2.89 & 1 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine2 Molecule 2 = budesonid 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 35.83 & 1.44 & 1.25 & 34 & 38 \cr 27 & 2 & 13.36 & 1.61 & 1.5 & 34 & 27 \cr 27 & 2 & 39.07 & 1.64 & 2.87 & 34 & 27 \cr 86 & 1 & 39.15 & 0.79 & 2.96 & 59 & 34 \cr 86 & 2 & 43.33 & 1.27 & 3.01 & 18 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine2 Molecule 2 = Ibuprofen 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 194 & 1 & 47.62 & 1.21 & 2.52 & 23 & 34 \cr 194 & 2 & 55.4 & 0.55 & 6.06 & 54 & 34 \cr 1490 & 1 & 47.62 & 1.21 & 2.52 & 23 & 34 \cr 1490 & 2 & 55.4 & 0.55 & 6.06 & 54 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine Molecule 2 = spirodioxaundecane 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 1527 & 1 & 74.05 & 0.22 & 4.11 & 59 & 38 \cr 1527 & 2 & 63.81 & 0.5 & 2.25 & 18 & 27 \cr 2823 & 1 & 74.05 & 0.22 & 4.11 & 59 & 38 \cr 2823 & 2 & 63.81 & 0.5 & 2.25 & 18 & 27 \cr 2823 & 2 & 89.57 & 0.53 & 2.59 & 18 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine Molecule 2 = santene 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 32.98 & 1.45 & 1.24 & 34 & 38 \cr 27 & 2 & 40.35 & 0.88 & 1.22 & 34 & 38 \cr 2643 & 1 & 82.98 & 1.75 & 2.44 & 23 & 38 \cr 2643 & 2 & 58.21 & 0.56 & 1.22 & 31 & 38 \cr 2643 & 2 & 82.31 & 0.42 & 1.98 & 31 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine Molecule 2 = morfin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 32.98 & 1.45 & 1.24 & 34 & 38 \cr 27 & 2 & 41.59 & 0.64 & 1.66 & 34 & 46 \cr 27 & 2 & 53.15 & 0.55 & 1.95 & 34 & 46 \cr 110 & 1 & 53 & 1.24 & 1.41 & 1 & 34 \cr 110 & 1 & 53 & 1.24 & 1.41 & 1 & 34 \cr 110 & 2 & 42.73 & 2 & 2.47 & 1 & 34 \cr 110 & 2 & 42.73 & 2 & 2.47 & 1 & 34 \cr 110 & 2 & 49.88 & 0.75 & 1.54 & 48 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine Molecule 2 = kokain 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 32.98 & 1.45 & 1.24 & 34 & 38 \cr 27 & 2 & 33.83 & 1.98 & 2.6 & 34 & 38 \cr 27 & 2 & 35.66 & 1.69 & 1.52 & 34 & 27 \cr 27 & 2 & 61.9 & 2.6 & 1.45 & 34 & 27 \cr 110 & 1 & 53 & 1.24 & 1.41 & 1 & 34 \cr 110 & 1 & 53 & 1.24 & 1.41 & 1 & 34 \cr 110 & 2 & 24.12 & 2.31 & 2.89 & 1 & 34 \cr 110 & 2 & 24.12 & 2.31 & 2.89 & 1 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine Molecule 2 = budesonid 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 32.98 & 1.45 & 1.24 & 34 & 38 \cr 27 & 2 & 13.36 & 1.61 & 1.5 & 34 & 27 \cr 27 & 2 & 39.07 & 1.64 & 2.87 & 34 & 27 \cr 86 & 1 & 37.95 & 0.76 & 2.95 & 59 & 34 \cr 86 & 2 & 43.33 & 1.27 & 3.01 & 18 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine Molecule 2 = Ibuprofen 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 194 & 1 & 47.52 & 1.2 & 2.52 & 23 & 34 \cr 194 & 2 & 55.4 & 0.55 & 6.06 & 54 & 34 \cr 1490 & 1 & 47.52 & 1.2 & 2.52 & 23 & 34 \cr 1490 & 2 & 55.4 & 0.55 & 6.06 & 54 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine Molecule 2 = Frontalin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 32.98 & 1.45 & 1.24 & 34 & 38 \cr 27 & 2 & 44.33 & 0.6 & 1.37 & 34 & 39 \cr 27 & 2 & 52.52 & 0.63 & 1.4 & 34 & 27 \cr 86 & 1 & 37.95 & 0.76 & 2.95 & 59 & 34 \cr 86 & 2 & 55.6 & 0.74 & 1.22 & 18 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = losartan 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 1.38 & 1.69 & 3.63 & 23 & 28 \cr 197 & 1 & 4.09 & 1.79 & 3.63 & 23 & 28 \cr 197 & 1 & 4.13 & 1.81 & 3.63 & 23 & 28 \cr 197 & 2 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 629 & 1 & 4.09 & 1.79 & 3.63 & 23 & 28 \cr 629 & 1 & 4.13 & 1.81 & 3.63 & 23 & 28 \cr 629 & 2 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = lofepramin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 2.68 & 2.36 & 4.57 & 11 & 28 \cr 257 & 2 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 257 & 2 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 629 & 1 & 4.09 & 1.79 & 3.63 & 23 & 28 \cr 629 & 1 & 4.13 & 1.81 & 3.63 & 23 & 28 \cr 629 & 2 & 36.4 & 4.81 & 5.02 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = Piperonal 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 89 & 1 & 3.28 & 1.18 & 2.58 & 18 & 28 \cr 89 & 1 & 5.6 & 1.24 & 2.57 & 18 & 28 \cr 89 & 1 & 5.79 & 1.27 & 2.57 & 18 & 28 \cr 89 & 2 & 14.27 & 1.04 & 2.48 & 18 & 28 \cr 89 & 2 & 5.89 & 0.91 & 2.48 & 18 & 28 \cr 233 & 1 & 3.28 & 1.18 & 2.58 & 18 & 28 \cr 233 & 1 & 5.6 & 1.24 & 2.57 & 18 & 28 \cr 233 & 1 & 5.79 & 1.27 & 2.57 & 18 & 28 \cr 233 & 2 & 14.27 & 1.04 & 2.48 & 18 & 28 \cr 233 & 2 & 5.89 & 0.91 & 2.48 & 18 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = Ibuprofen 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 1.38 & 1.69 & 3.63 & 23 & 28 \cr 197 & 1 & 4.09 & 1.79 & 3.63 & 23 & 28 \cr 197 & 1 & 4.13 & 1.81 & 3.63 & 23 & 28 \cr 197 & 2 & 4.78 & 1.74 & 3.26 & 54 & 28 \cr 629 & 1 & 4.09 & 1.79 & 3.63 & 23 & 28 \cr 629 & 1 & 4.13 & 1.81 & 3.63 & 23 & 28 \cr 629 & 2 & 4.78 & 1.74 & 3.26 & 54 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = Epinaphrine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 1.38 & 1.69 & 3.63 & 23 & 28 \cr 197 & 1 & 4.09 & 1.79 & 3.63 & 23 & 28 \cr 197 & 1 & 4.13 & 1.81 & 3.63 & 23 & 28 \cr 197 & 2 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr 629 & 1 & 4.09 & 1.79 & 3.63 & 23 & 28 \cr 629 & 1 & 4.13 & 1.81 & 3.63 & 23 & 28 \cr 629 & 2 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = Amphetamine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 1.38 & 1.69 & 3.63 & 23 & 28 \cr 197 & 1 & 4.09 & 1.79 & 3.63 & 23 & 28 \cr 197 & 1 & 4.13 & 1.81 & 3.63 & 23 & 28 \cr 197 & 2 & 15.65 & 0.58 & 4.41 & 53 & 28 \cr 257 & 1 & 2.68 & 2.36 & 4.57 & 11 & 28 \cr 257 & 2 & 60.92 & 0.45 & 3.66 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Ibuprofen Molecule 2 = exo-Brevicomin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 194 & 1 & 55.4 & 0.55 & 6.06 & 54 & 34 \cr 194 & 2 & 45.28 & 0.84 & 3.17 & 54 & 34 \cr 1490 & 1 & 55.4 & 0.55 & 6.06 & 54 & 34 \cr 1490 & 2 & 45.28 & 0.84 & 3.17 & 54 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Ibuprofen Molecule 2 = bupivakain 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 173 & 1 & 4.43 & 1.3 & 2.9 & 34 & 28 \cr 173 & 2 & 25.54 & 1.45 & 5.12 & 34 & 28 \cr 194 & 1 & 55.4 & 0.55 & 6.06 & 54 & 34 \cr 194 & 2 & 31.28 & 0.96 & 4.25 & 53 & 34 \cr 194 & 2 & 37.22 & 1.67 & 4.59 & 53 & 34 \cr 194 & 2 & 38.83 & 2.22 & 3.73 & 54 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Ibuprofen Molecule 2 = Epinaphrine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 4.78 & 1.74 & 3.26 & 54 & 28 \cr 197 & 2 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr 629 & 1 & 4.78 & 1.74 & 3.26 & 54 & 28 \cr 629 & 2 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Ibuprofen Molecule 2 = Amphetamine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 173 & 1 & 4.43 & 1.3 & 2.9 & 34 & 28 \cr 173 & 2 & 42.62 & 0.27 & 3.69 & 34 & 28 \cr 197 & 1 & 4.78 & 1.74 & 3.26 & 54 & 28 \cr 197 & 2 & 15.65 & 0.58 & 4.41 & 53 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Frontalin Molecule 2 = santene 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 44.33 & 0.6 & 1.37 & 34 & 39 \cr 27 & 1 & 52.52 & 0.63 & 1.4 & 34 & 27 \cr 27 & 2 & 40.35 & 0.88 & 1.22 & 34 & 38 \cr 1323 & 1 & 44.33 & 0.6 & 1.37 & 34 & 39 \cr 1323 & 1 & 52.52 & 0.63 & 1.4 & 34 & 27 \cr 1323 & 2 & 40.35 & 0.88 & 1.22 & 34 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = bensatropin 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 341 & 1 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr 341 & 2 & 51.47 & 2.1 & 8.22 & 23 & 28 \cr 341 & 2 & 51.71 & 1.64 & 9 & 23 & 28 \cr 625 & 1 & 22.03 & 3.16 & 3.85 & 23 & 33 \cr 625 & 2 & 35.18 & 4.58 & 2.53 & 23 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = R-Seudenol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 60.24 & 1.73 & 0.93 & 20 & 33 \cr 97 & 2 & 35.63 & 1.86 & 0.93 & 20 & 33 \cr 529 & 1 & 60.24 & 1.73 & 0.93 & 20 & 33 \cr 529 & 2 & 35.63 & 1.86 & 0.93 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = Phenol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 137 & 1 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 137 & 2 & 0.46 & 0.66 & 2.26 & 49 & 28 \cr 281 & 1 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 281 & 1 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 281 & 2 & 0.46 & 0.66 & 2.26 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = Disulfiram 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 193 & 1 & 22.03 & 3.16 & 3.85 & 23 & 33 \cr 193 & 2 & 2.85 & 2.57 & 5.09 & 53 & 22 \cr 193 & 2 & 2.8 & 2.58 & 5.09 & 53 & 22 \cr 193 & 2 & 2.97 & 2.34 & 4.76 & 53 & 22 \cr 193 & 2 & 2.9 & 2.33 & 4.76 & 53 & 22 \cr 625 & 1 & 22.03 & 3.16 & 3.85 & 23 & 33 \cr 625 & 2 & 2.85 & 2.57 & 5.09 & 53 & 22 \cr 625 & 2 & 2.8 & 2.58 & 5.09 & 53 & 22 \cr 625 & 2 & 2.97 & 2.34 & 4.76 & 53 & 22 \cr 625 & 2 & 2.9 & 2.33 & 4.76 & 53 & 22 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = D-tartarate 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 60.24 & 1.73 & 0.93 & 20 & 33 \cr 97 & 2 & 34.94 & 0.28 & 2.05 & 20 & 33 \cr 97 & 2 & 56.45 & 0.96 & 0.88 & 20 & 33 \cr 1393 & 1 & 60.24 & 1.73 & 0.93 & 20 & 33 \cr 1393 & 2 & 56.45 & 0.96 & 0.88 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = Benzaldehyde 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 137 & 1 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 137 & 2 & 0.92 & 0.76 & 3.11 & 19 & 28 \cr 281 & 1 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 281 & 1 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 281 & 2 & 0.92 & 0.76 & 3.11 & 19 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = 2-hydroxyglutarate 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 60.24 & 1.73 & 0.93 & 20 & 33 \cr 97 & 2 & 57.82 & 1.47 & 0.88 & 20 & 33 \cr 1393 & 1 & 60.24 & 1.73 & 0.93 & 20 & 33 \cr 1393 & 2 & 57.82 & 1.47 & 0.88 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 137 & 1 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 137 & 2 & 14.22 & 1.33 & 2.19 & 49 & 28 \cr 281 & 1 & 29.87 & 2.24 & 2.26 & 49 & 28 \cr 281 & 1 & 4.78 & 2.5 & 2.27 & 49 & 28 \cr 281 & 2 & 14.22 & 1.33 & 2.19 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Dopamine Molecule 2 = Phenol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 137 & 1 & 38.56 & 1.39 & 2.26 & 49 & 28 \cr 137 & 2 & 0.46 & 0.66 & 2.26 & 49 & 28 \cr 281 & 1 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 281 & 1 & 38.56 & 1.39 & 2.26 & 49 & 28 \cr 281 & 2 & 0.46 & 0.66 & 2.26 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Dopamine Molecule 2 = Benzaldehyde 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 137 & 1 & 38.56 & 1.39 & 2.26 & 49 & 28 \cr 137 & 2 & 0.92 & 0.76 & 3.11 & 19 & 28 \cr 281 & 1 & 14.56 & 1.92 & 2.27 & 49 & 28 \cr 281 & 1 & 38.56 & 1.39 & 2.26 & 49 & 28 \cr 281 & 2 & 0.92 & 0.76 & 3.11 & 19 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = D-tartarate Molecule 2 = beta-D-Gal 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 34.94 & 0.28 & 2.05 & 20 & 33 \cr 97 & 1 & 56.45 & 0.96 & 0.88 & 20 & 33 \cr 97 & 2 & 16.44 & 2.3 & 2.03 & 20 & 33 \cr 97 & 2 & 20.01 & 2.01 & 0.92 & 20 & 33 \cr 97 & 2 & 55.7 & 1.67 & 2.02 & 20 & 33 \cr 241 & 1 & 34.94 & 0.28 & 2.05 & 20 & 33 \cr 241 & 2 & 14.42 & 0.52 & 3.77 & 20 & 33 \cr 241 & 2 & 16.44 & 2.3 & 2.03 & 20 & 33 \cr 241 & 2 & 18.28 & 0.9 & 4.83 & 20 & 33 \cr 241 & 2 & 32.72 & 0.66 & 3.72 & 20 & 33 \cr 241 & 2 & 45.31 & 1.89 & 3.32 & 20 & 33 \cr 241 & 2 & 55.08 & 1.03 & 3.3 & 20 & 33 \cr 241 & 2 & 55.48 & 1.05 & 3.28 & 20 & 33 \cr 241 & 2 & 55.7 & 1.67 & 2.02 & 20 & 33 \cr 241 & 2 & 56.36 & 1.11 & 3.29 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = D-tartarate Molecule 2 = 4-Methylheptan-3-ol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 34.94 & 0.28 & 2.05 & 20 & 33 \cr 97 & 1 & 56.45 & 0.96 & 0.88 & 20 & 33 \cr 97 & 2 & 27.27 & 0.56 & 2.08 & 20 & 33 \cr 241 & 1 & 34.94 & 0.28 & 2.05 & 20 & 33 \cr 241 & 2 & 27.27 & 0.56 & 2.08 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = D-3-hydroxyproline Molecule 2 = simanneal 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 52.01 & 0.53 & 1.27 & 33 & 38 \cr 15 & 2 & 51.32 & 2.81 & 1.4 & 33 & 27 \cr 243 & 1 & 60.96 & 1.03 & 2.07 & 20 & 38 \cr 243 & 2 & 45.35 & 1.45 & 6.46 & 20 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = D-3-hydroxyproline Molecule 2 = santene 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 52.01 & 0.53 & 1.27 & 33 & 38 \cr 15 & 2 & 41.05 & 0.87 & 1.22 & 33 & 38 \cr 1311 & 1 & 52.01 & 0.53 & 1.27 & 33 & 38 \cr 1311 & 2 & 41.05 & 0.87 & 1.22 & 33 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = D-3-hydroxyproline Molecule 2 = 4-Methylheptan-3-ol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 30.04 & 0.82 & 2.06 & 20 & 33 \cr 97 & 2 & 27.27 & 0.56 & 2.08 & 20 & 33 \cr 241 & 1 & 30.04 & 0.82 & 2.06 & 20 & 33 \cr 241 & 2 & 27.27 & 0.56 & 2.08 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Coniine Molecule 2 = 4-Methylheptan-3-ol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 49 & 1 & 18.76 & 1.03 & 2 & 54 & 33 \cr 49 & 2 & 27.46 & 1.16 & 2.62 & 54 & 33 \cr 193 & 1 & 18.76 & 1.03 & 2 & 54 & 33 \cr 193 & 2 & 27.46 & 1.16 & 2.62 & 54 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Benzaldehyde Molecule 2 = Piperonal 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 0.92 & 0.76 & 3.11 & 19 & 28 \cr 137 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr 281 & 1 & 0.92 & 0.76 & 3.11 & 19 & 28 \cr 281 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Benzaldehyde Molecule 2 = Phenol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 0.92 & 0.76 & 3.11 & 19 & 28 \cr 137 & 2 & 0.46 & 0.66 & 2.26 & 49 & 28 \cr 281 & 1 & 0.92 & 0.76 & 3.11 & 19 & 28 \cr 281 & 2 & 0.46 & 0.66 & 2.26 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Benzaldehyde Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 0.92 & 0.76 & 3.11 & 19 & 28 \cr 137 & 2 & 14.22 & 1.33 & 2.19 & 49 & 28 \cr 281 & 1 & 0.92 & 0.76 & 3.11 & 19 & 28 \cr 281 & 2 & 14.22 & 1.33 & 2.19 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = 4-Methylheptan-3-ol Molecule 2 = tiazotienol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 193 & 1 & 27.46 & 1.16 & 2.62 & 54 & 33 \cr 193 & 2 & 27.42 & 1 & 3.89 & 54 & 33 \cr 244 & 1 & 58.28 & 1.83 & 1.72 & 20 & 54 \cr 244 & 2 & 46.66 & 1.36 & 3.52 & 20 & 54 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine Molecule 2 = Piperonal 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 14.22 & 1.33 & 2.19 & 49 & 28 \cr 137 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr 281 & 1 & 14.22 & 1.33 & 2.19 & 49 & 28 \cr 281 & 2 & 8.72 & 1.79 & 3.11 & 19 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine Molecule 2 = Phenol 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 137 & 1 & 14.22 & 1.33 & 2.19 & 49 & 28 \cr 137 & 2 & 0.46 & 0.66 & 2.26 & 49 & 28 \cr 281 & 1 & 14.22 & 1.33 & 2.19 & 49 & 28 \cr 281 & 2 & 0.46 & 0.66 & 2.26 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = 2,4-dihydroxy-6-amino-1,3,5-triazine Molecule 2 = 2-hydroxy-4,6-diamino-1,3,5-triazine 2 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 140 & 1 & 1.57 & 1.12 & 2.18 & 49 & 60 \cr 140 & 1 & 1.79 & 1.11 & 2.18 & 49 & 60 \cr 140 & 2 & 0.77 & 1.1 & 2.18 & 49 & 60 \cr 284 & 1 & 1.57 & 1.12 & 2.18 & 49 & 60 \cr 284 & 1 & 1.79 & 1.11 & 2.18 & 49 & 60 \cr 284 & 2 & 0.77 & 1.1 & 2.18 & 49 & 60 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tyrosine Molecule 2 = tiazotienol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 109 & 1 & 21.35 & 2.67 & 0.96 & 11 & 33 \cr 109 & 2 & 61.44 & 0.71 & 2.63 & 1 & 33 \cr 109 & 2 & 61.44 & 0.71 & 2.63 & 1 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tyrosine Molecule 2 = fysostigmin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 161 & 1 & 52.19 & 0.58 & 3.65 & 33 & 28 \cr 161 & 2 & 18.76 & 2.41 & 3.48 & 22 & 28 \cr 161 & 2 & 30.49 & 1.08 & 3.39 & 33 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tyrosine Molecule 2 = bupivakain 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 31.77 & 0.96 & 4.54 & 11 & 28 \cr 257 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 257 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tyrosine Molecule 2 = benzocaine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 31.77 & 0.96 & 4.54 & 11 & 28 \cr 257 & 2 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tyrosine Molecule 2 = Ibuprofen 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 269 & 1 & 49.57 & 0.54 & 3.67 & 12 & 28 \cr 269 & 2 & 4.57 & 1.9 & 3.98 & 12 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tyrosine Molecule 2 = Benzoic-acid 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 269 & 1 & 49.57 & 0.54 & 3.67 & 12 & 28 \cr 269 & 2 & 0.97 & 0.5 & 3.22 & 12 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tyrosine Molecule 2 = Amphetamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 31.77 & 0.96 & 4.54 & 11 & 28 \cr 257 & 2 & 60.92 & 0.45 & 3.66 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tiazotienol Molecule 2 = prazikvantel 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 159 & 1 & 30.53 & 0.98 & 3.77 & 33 & 38 \cr 159 & 2 & 19.91 & 2.35 & 5.25 & 33 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tiazotienol Molecule 2 = S-6-Methyl 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 193 & 1 & 27.42 & 1 & 3.89 & 54 & 33 \cr 193 & 2 & 23.43 & 0.57 & 4.74 & 54 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tiazotienol Molecule 2 = R-Seudenol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 243 & 1 & 22.7 & 0.81 & 4 & 20 & 38 \cr 243 & 2 & 2.67 & 1.12 & 2.27 & 20 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = tiazotienol Molecule 2 = Piperonal 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 87 & 1 & 52.99 & 3.04 & 0.97 & 3 & 38 \cr 87 & 2 & 56.94 & 2.05 & 0.73 & 18 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = terfenadin Molecule 2 = prazikvantel 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 171 & 1 & 0.45 & 1.07 & 6.45 & 34 & 27 \cr 171 & 2 & 13.16 & 1.81 & 6.43 & 34 & 27 \cr 171 & 2 & 21.89 & 2.78 & 2.97 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = terfenadin Molecule 2 = R-Seudenol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 243 & 1 & 14.52 & 1.16 & 6.51 & 20 & 27 \cr 243 & 2 & 2.67 & 1.12 & 2.27 & 20 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = oxotremorin Molecule 2 = terfenadin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 171 & 1 & 48.18 & 2.24 & 3.53 & 26 & 38 \cr 171 & 1 & 50.19 & 1.28 & 4.4 & 26 & 38 \cr 171 & 2 & 0.45 & 1.07 & 6.45 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = oxotremorin Molecule 2 = simanneal 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 147 & 1 & 39.41 & 0.46 & 6.59 & 7 & 38 \cr 147 & 2 & 12.34 & 1.44 & 3.75 & 9 & 38 \cr 147 & 2 & 14.17 & 0.99 & 2.93 & 9 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = oxotremorin Molecule 2 = noskapin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 171 & 1 & 48.18 & 2.24 & 3.53 & 26 & 38 \cr 171 & 1 & 50.19 & 1.28 & 4.4 & 26 & 38 \cr 171 & 2 & 23.49 & 2.06 & 5.91 & 34 & 38 \cr 171 & 2 & 40.32 & 2.76 & 4.96 & 34 & 38 \cr 171 & 2 & 44.28 & 1.91 & 2.98 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = oxotremorin Molecule 2 = meklozin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 543 & 1 & 53.99 & 3.29 & 1.16 & 1 & 38 \cr 543 & 1 & 53.99 & 3.29 & 1.16 & 1 & 38 \cr 543 & 2 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 543 & 2 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = oxotremorin Molecule 2 = lofepramin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 543 & 1 & 53.99 & 3.29 & 1.16 & 1 & 38 \cr 543 & 1 & 53.99 & 3.29 & 1.16 & 1 & 38 \cr 543 & 2 & 19.17 & 3.88 & 1.69 & 1 & 39 \cr 543 & 2 & 19.17 & 3.88 & 1.69 & 1 & 39 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = oxotremorin Molecule 2 = flumazenil 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 147 & 1 & 39.41 & 0.46 & 6.59 & 7 & 38 \cr 147 & 2 & 7.35 & 1.59 & 4.82 & 9 & 39 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = oxotremorin Molecule 2 = bensatropin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 543 & 1 & 53.99 & 3.29 & 1.16 & 1 & 38 \cr 543 & 1 & 53.99 & 3.29 & 1.16 & 1 & 38 \cr 543 & 2 & 15.82 & 3.51 & 1.4 & 1 & 27 \cr 543 & 2 & 15.82 & 3.51 & 1.4 & 1 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = tiazotienol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 231 & 1 & 7.71 & 1.36 & 6.7 & 18 & 38 \cr 231 & 2 & 57.57 & 1.06 & 6.38 & 55 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = terfenadin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 171 & 1 & 23.49 & 2.06 & 5.91 & 34 & 38 \cr 171 & 1 & 40.32 & 2.76 & 4.96 & 34 & 38 \cr 171 & 1 & 44.28 & 1.91 & 2.98 & 34 & 27 \cr 171 & 2 & 0.45 & 1.07 & 6.45 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = santene 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 28.54 & 2.46 & 1.54 & 34 & 27 \cr 27 & 1 & 44.28 & 1.91 & 2.98 & 34 & 27 \cr 27 & 1 & 56.65 & 1.58 & 1.28 & 34 & 38 \cr 27 & 2 & 40.35 & 0.88 & 1.22 & 34 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = metadon 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 50 & 1 & 18.28 & 2.65 & 2.92 & 23 & 34 \cr 50 & 1 & 30.39 & 2.85 & 2.67 & 23 & 34 \cr 50 & 2 & 30.29 & 2.82 & 0.78 & 53 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = meklozin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 207 & 1 & 43.34 & 1.05 & 5.27 & 28 & 38 \cr 207 & 2 & 30.24 & 1.31 & 5 & 28 & 27 \cr 207 & 2 & 33.87 & 2.24 & 5.44 & 28 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = losartan 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 209 & 1 & 55.83 & 0.65 & 6.14 & 28 & 28 \cr 209 & 2 & 20.19 & 3.02 & 4.31 & 28 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = budesonid 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 28.54 & 2.46 & 1.54 & 34 & 27 \cr 27 & 1 & 44.28 & 1.91 & 2.98 & 34 & 27 \cr 27 & 1 & 56.65 & 1.58 & 1.28 & 34 & 38 \cr 27 & 2 & 13.36 & 1.61 & 1.5 & 34 & 27 \cr 27 & 2 & 39.07 & 1.64 & 2.87 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = Piperonal 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 89 & 1 & 58.84 & 2.6 & 2.64 & 18 & 28 \cr 89 & 2 & 14.27 & 1.04 & 2.48 & 18 & 28 \cr 89 & 2 & 5.89 & 0.91 & 2.48 & 18 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = Frontalin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 28.54 & 2.46 & 1.54 & 34 & 27 \cr 27 & 1 & 44.28 & 1.91 & 2.98 & 34 & 27 \cr 27 & 1 & 56.65 & 1.58 & 1.28 & 34 & 38 \cr 27 & 2 & 44.33 & 0.6 & 1.37 & 34 & 39 \cr 27 & 2 & 52.52 & 0.63 & 1.4 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = noskapin Molecule 2 = Coniine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 195 & 1 & 48.96 & 2.66 & 3.55 & 23 & 38 \cr 195 & 1 & 54.77 & 1.01 & 4.83 & 23 & 38 \cr 195 & 2 & 4.66 & 0.29 & 3.43 & 54 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = tyrosine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 109 & 1 & 20.42 & 1.67 & 2.58 & 48 & 33 \cr 109 & 1 & 32.21 & 1.15 & 1.56 & 48 & 33 \cr 109 & 1 & 57.92 & 2.57 & 1.47 & 1 & 33 \cr 109 & 1 & 57.92 & 2.57 & 1.47 & 1 & 33 \cr 109 & 2 & 21.35 & 2.67 & 0.96 & 11 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = terfenadin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 19.11 & 2.34 & 1.44 & 1 & 27 \cr 111 & 1 & 19.11 & 2.34 & 1.44 & 1 & 27 \cr 111 & 1 & 22.98 & 2.16 & 1.83 & 1 & 41 \cr 111 & 1 & 22.98 & 2.16 & 1.83 & 1 & 41 \cr 111 & 1 & 28.97 & 1.56 & 3.14 & 1 & 46 \cr 111 & 1 & 28.97 & 1.56 & 3.14 & 1 & 46 \cr 111 & 1 & 30.84 & 1.9 & 2.47 & 1 & 27 \cr 111 & 1 & 30.84 & 1.9 & 2.47 & 1 & 27 \cr 111 & 1 & 35.62 & 1.07 & 1.43 & 48 & 27 \cr 111 & 1 & 38.56 & 1.03 & 1.5 & 48 & 27 \cr 111 & 1 & 49.34 & 0.37 & 1.64 & 48 & 44 \cr 111 & 1 & 50.09 & 0.79 & 1.44 & 48 & 41 \cr 111 & 1 & 56.02 & 0.7 & 1.32 & 48 & 38 \cr 111 & 1 & 58.93 & 0.45 & 1.49 & 48 & 27 \cr 111 & 2 & 35.41 & 1.52 & 1.46 & 1 & 27 \cr 111 & 2 & 35.41 & 1.52 & 1.46 & 1 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = maprotilin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 19.11 & 2.34 & 1.44 & 1 & 27 \cr 111 & 1 & 19.11 & 2.34 & 1.44 & 1 & 27 \cr 111 & 1 & 22.98 & 2.16 & 1.83 & 1 & 41 \cr 111 & 1 & 22.98 & 2.16 & 1.83 & 1 & 41 \cr 111 & 1 & 28.97 & 1.56 & 3.14 & 1 & 46 \cr 111 & 1 & 28.97 & 1.56 & 3.14 & 1 & 46 \cr 111 & 1 & 30.84 & 1.9 & 2.47 & 1 & 27 \cr 111 & 1 & 30.84 & 1.9 & 2.47 & 1 & 27 \cr 111 & 1 & 35.62 & 1.07 & 1.43 & 48 & 27 \cr 111 & 1 & 38.56 & 1.03 & 1.5 & 48 & 27 \cr 111 & 1 & 49.34 & 0.37 & 1.64 & 48 & 44 \cr 111 & 1 & 50.09 & 0.79 & 1.44 & 48 & 41 \cr 111 & 1 & 56.02 & 0.7 & 1.32 & 48 & 38 \cr 111 & 1 & 58.93 & 0.45 & 1.49 & 48 & 27 \cr 111 & 2 & 31.39 & 1.03 & 1.43 & 48 & 27 \cr 111 & 2 & 40.7 & 0.85 & 1.43 & 48 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = karbamazepin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 14 & 1 & 52.69 & 1.71 & 1.57 & 33 & 34 \cr 14 & 2 & 26.55 & 0.32 & 2.46 & 22 & 29 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = flumazenil 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 51 & 1 & 14.73 & 3.05 & 2.92 & 23 & 27 \cr 51 & 1 & 21.35 & 1.19 & 2.9 & 31 & 46 \cr 51 & 1 & 43.96 & 1.35 & 2.9 & 31 & 27 \cr 51 & 1 & 50.03 & 2.08 & 1.44 & 31 & 27 \cr 51 & 1 & 55.49 & 1.51 & 2.86 & 31 & 41 \cr 51 & 2 & 30.04 & 1.71 & 2.98 & 23 & 39 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = exo-Brevicomin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 87 & 1 & 15.81 & 1.56 & 0.74 & 18 & 38 \cr 87 & 1 & 27.18 & 1.14 & 1.66 & 18 & 46 \cr 87 & 1 & 39.8 & 0.58 & 2.86 & 18 & 27 \cr 87 & 1 & 44.12 & 0.98 & 2.17 & 18 & 46 \cr 87 & 1 & 58.39 & 1.23 & 1.93 & 18 & 44 \cr 87 & 2 & 42.26 & 0.46 & 1.71 & 18 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = Piperonal 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 87 & 1 & 15.81 & 1.56 & 0.74 & 18 & 38 \cr 87 & 1 & 27.18 & 1.14 & 1.66 & 18 & 46 \cr 87 & 1 & 39.8 & 0.58 & 2.86 & 18 & 27 \cr 87 & 1 & 44.12 & 0.98 & 2.17 & 18 & 46 \cr 87 & 1 & 58.39 & 1.23 & 1.93 & 18 & 44 \cr 87 & 2 & 56.94 & 2.05 & 0.73 & 18 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = Epinaphrine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 37.38 & 2.57 & 2.06 & 20 & 33 \cr 97 & 1 & 52.91 & 3.16 & 0.89 & 20 & 33 \cr 97 & 2 & 60.24 & 1.73 & 0.93 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = D-tartarate 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 37.38 & 2.57 & 2.06 & 20 & 33 \cr 97 & 1 & 52.91 & 3.16 & 0.89 & 20 & 33 \cr 97 & 2 & 34.94 & 0.28 & 2.05 & 20 & 33 \cr 97 & 2 & 56.45 & 0.96 & 0.88 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = Coniine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 21.23 & 1.44 & 3.05 & 33 & 46 \cr 15 & 1 & 24.81 & 1.04 & 2.56 & 33 & 46 \cr 15 & 1 & 31.56 & 1.61 & 1.47 & 33 & 27 \cr 15 & 1 & 33.11 & 0.97 & 1.93 & 33 & 46 \cr 15 & 1 & 35.64 & 2.26 & 1.52 & 33 & 27 \cr 15 & 1 & 38.02 & 1.22 & 2.35 & 33 & 46 \cr 15 & 1 & 40.24 & 0.78 & 2.39 & 33 & 46 \cr 15 & 1 & 41.93 & 1.8 & 2.62 & 33 & 38 \cr 15 & 1 & 47.18 & 1.74 & 1.38 & 33 & 41 \cr 15 & 1 & 50.59 & 1.13 & 2.75 & 33 & 44 \cr 15 & 1 & 54.99 & 1.45 & 1.21 & 33 & 38 \cr 15 & 1 & 59.49 & 0.91 & 2.45 & 33 & 44 \cr 15 & 1 & 8.79 & 0.41 & 2.91 & 33 & 27 \cr 15 & 2 & 26.23 & 0.72 & 1.49 & 33 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = Amphetamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 112 & 1 & 26.46 & 1.44 & 2.47 & 48 & 31 \cr 112 & 2 & 60.61 & 2.34 & 1.44 & 11 & 53 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = 4-Methylheptan-3-ol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 37.38 & 2.57 & 2.06 & 20 & 33 \cr 97 & 1 & 52.91 & 3.16 & 0.89 & 20 & 33 \cr 97 & 2 & 27.27 & 0.56 & 2.08 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = morfin Molecule 2 = 2-hydroxyglutarate 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 37.38 & 2.57 & 2.06 & 20 & 33 \cr 97 & 1 & 52.91 & 3.16 & 0.89 & 20 & 33 \cr 97 & 2 & 57.82 & 1.47 & 0.88 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = metadon Molecule 2 = tyrosine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 18.3 & 1.32 & 2.98 & 48 & 28 \cr 257 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 257 & 2 & 31.77 & 0.96 & 4.54 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = metadon Molecule 2 = exo-Brevicomin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 50 & 1 & 30.29 & 2.82 & 0.78 & 53 & 34 \cr 50 & 2 & 45.28 & 0.84 & 3.17 & 54 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = metadon Molecule 2 = Dopamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 18.3 & 1.32 & 2.98 & 48 & 28 \cr 257 & 1 & 2.65 & 1.97 & 3 & 48 & 28 \cr 257 & 2 & 10.84 & 1.54 & 4.65 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = kokain 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 111 & 1 & 27.28 & 2.13 & 1.47 & 1 & 27 \cr 111 & 2 & 14.52 & 3.01 & 1.38 & 1 & 27 \cr 111 & 2 & 14.52 & 3.01 & 1.38 & 1 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = karbamazepin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 161 & 1 & 55.99 & 2.66 & 2.94 & 33 & 28 \cr 161 & 2 & 61.08 & 1.36 & 3.23 & 22 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = benzocaine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 1 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 1 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 1 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 1 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 2 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = Epinaphrine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 341 & 1 & 44.79 & 2.56 & 10.07 & 53 & 28 \cr 341 & 1 & 46.42 & 1.74 & 11.55 & 53 & 28 \cr 341 & 2 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = Dopamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 1 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 1 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 1 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 1 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 2 & 10.84 & 1.54 & 4.65 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = Amphetamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 1 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 1 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 1 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 1 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 2 & 60.92 & 0.45 & 3.66 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = meklozin Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 1 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 1 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 1 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 1 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 1 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 1 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 1 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 2 & 14.54 & 1.34 & 2.25 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = tyrosine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 15.05 & 1.01 & 2.94 & 48 & 28 \cr 257 & 1 & 18.68 & 1.69 & 2.95 & 48 & 28 \cr 257 & 2 & 31.77 & 0.96 & 4.54 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = tiazotienol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 31.39 & 1.03 & 1.43 & 48 & 27 \cr 111 & 1 & 40.7 & 0.85 & 1.43 & 48 & 27 \cr 111 & 2 & 34.51 & 2.24 & 1.24 & 1 & 38 \cr 111 & 2 & 34.51 & 2.24 & 1.24 & 1 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = simanneal 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 31.39 & 1.03 & 1.43 & 48 & 27 \cr 111 & 1 & 40.7 & 0.85 & 1.43 & 48 & 27 \cr 111 & 2 & 3.08 & 3.18 & 1.49 & 1 & 27 \cr 111 & 2 & 3.08 & 3.18 & 1.49 & 1 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = santene 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 1335 & 1 & 74.19 & 1.52 & 0.8 & 27 & 27 \cr 1335 & 2 & 50.15 & 0.74 & 0.99 & 38 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = kokain 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 31.39 & 1.03 & 1.43 & 48 & 27 \cr 111 & 1 & 40.7 & 0.85 & 1.43 & 48 & 27 \cr 111 & 2 & 14.52 & 3.01 & 1.38 & 1 & 27 \cr 111 & 2 & 14.52 & 3.01 & 1.38 & 1 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = Dopamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 15.05 & 1.01 & 2.94 & 48 & 28 \cr 257 & 1 & 18.68 & 1.69 & 2.95 & 48 & 28 \cr 257 & 2 & 10.84 & 1.54 & 4.65 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = maprotilin Molecule 2 = Amphetamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 15.05 & 1.01 & 2.94 & 48 & 28 \cr 257 & 1 & 18.68 & 1.69 & 2.95 & 48 & 28 \cr 257 & 2 & 60.92 & 0.45 & 3.66 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = m-Cresol Molecule 2 = isopropylammelide 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 2795 & 1 & 82.14 & 0.68 & 3.79 & 53 & 49 \cr 2795 & 2 & 73.09 & 1.2 & 5.43 & 53 & 49 \cr 2795 & 2 & 90 & 1.37 & 4.5 & 53 & 49 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = m-Cresol Molecule 2 = fysostigmin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 23.2 & 0.91 & 2.11 & 53 & 28 \cr 197 & 2 & 14.74 & 2.29 & 5.91 & 23 & 28 \cr 197 & 2 & 28.69 & 1.87 & 3.85 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = m-Cresol Molecule 2 = benzocaine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 23.2 & 0.91 & 2.11 & 53 & 28 \cr 197 & 2 & 6.83 & 1.2 & 5.54 & 53 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = m-Cresol Molecule 2 = Ibuprofen 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 23.2 & 0.91 & 2.11 & 53 & 28 \cr 197 & 2 & 4.78 & 1.74 & 3.26 & 54 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = m-Cresol Molecule 2 = Amphetamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 23.2 & 0.91 & 2.11 & 53 & 28 \cr 197 & 2 & 15.65 & 0.58 & 4.41 & 53 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = karbamazepin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 161 & 1 & 29.6 & 1.92 & 4.94 & 57 & 28 \cr 161 & 2 & 61.08 & 1.36 & 3.23 & 22 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = flumazenil 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 341 & 1 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 341 & 2 & 15.81 & 1.26 & 8.8 & 53 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = benzocaine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 197 & 2 & 6.83 & 1.2 & 5.54 & 53 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = ar0016 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 197 & 2 & 10.18 & 0.48 & 3.19 & 54 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = R-Sulcatol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 481 & 1 & 13.3 & 5.26 & 2.08 & 53 & 57 \cr 481 & 2 & 35.39 & 2.81 & 0.77 & 53 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = Phenol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 281 & 1 & 28.84 & 2.57 & 4.65 & 62 & 28 \cr 281 & 2 & 0.46 & 0.66 & 2.26 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = Disulfiram 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 625 & 1 & 13.3 & 5.26 & 2.08 & 53 & 57 \cr 625 & 2 & 2.85 & 2.57 & 5.09 & 53 & 22 \cr 625 & 2 & 2.8 & 2.58 & 5.09 & 53 & 22 \cr 625 & 2 & 2.97 & 2.34 & 4.76 & 53 & 22 \cr 625 & 2 & 2.9 & 2.33 & 4.76 & 53 & 22 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = Benzaldehyde 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 281 & 1 & 28.84 & 2.57 & 4.65 & 62 & 28 \cr 281 & 2 & 0.92 & 0.76 & 3.11 & 19 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = Benalcohol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 245 & 1 & 0.63 & 2.25 & 6.98 & 20 & 28 \cr 245 & 1 & 24.85 & 2.89 & 5.75 & 20 & 28 \cr 245 & 2 & 2.81 & 0.76 & 3.36 & 20 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = Benalcohol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 245 & 1 & 0.63 & 2.25 & 6.98 & 20 & 28 \cr 245 & 1 & 24.85 & 2.89 & 5.75 & 20 & 28 \cr 245 & 2 & 2.81 & 0.76 & 3.36 & 20 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = Amphetamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 20.68 & 2.94 & 6.86 & 53 & 28 \cr 197 & 2 & 15.65 & 0.58 & 4.41 & 53 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = losartan Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 281 & 1 & 28.84 & 2.57 & 4.65 & 62 & 28 \cr 281 & 2 & 14.22 & 1.33 & 2.19 & 49 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = lofepramin Molecule 2 = tyrosine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 257 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 257 & 2 & 31.77 & 0.96 & 4.54 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = lofepramin Molecule 2 = fysostigmin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 57 & 1 & 48.85 & 2.64 & 1.45 & 23 & 1 \cr 57 & 1 & 48.85 & 2.64 & 1.45 & 23 & 1 \cr 57 & 2 & 24.9 & 2.98 & 1.5 & 23 & 1 \cr 57 & 2 & 24.9 & 2.98 & 1.5 & 23 & 1 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = lofepramin Molecule 2 = Ibuprofen 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 629 & 1 & 36.4 & 4.81 & 5.02 & 23 & 28 \cr 629 & 2 & 4.78 & 1.74 & 3.26 & 54 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = lofepramin Molecule 2 = Dopamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 257 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 257 & 2 & 10.84 & 1.54 & 4.65 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = lofepramin Molecule 2 = Amphetamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 257 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 257 & 2 & 60.92 & 0.45 & 3.66 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = lofepramin Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 257 & 1 & 45.67 & 1.8 & 6.16 & 1 & 28 \cr 257 & 2 & 14.54 & 1.34 & 2.25 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = linoleate Molecule 2 = Ibuprofen 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 412 & 1 & 15.58 & 1.48 & 14.08 & 12 & 31 \cr 412 & 2 & 61.28 & 0.54 & 7.2 & 12 & 54 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = linoleate Molecule 2 = Disulfiram 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 3220 & 1 & 62.82 & 4.52 & 3.73 & 31 & 31 \cr 3220 & 2 & 81.71 & 4.7 & 2.93 & 53 & 53 \cr 3220 & 2 & 81.73 & 4.69 & 2.93 & 53 & 53 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = kokain Molecule 2 = tiazotienol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 14.52 & 3.01 & 1.38 & 1 & 27 \cr 111 & 1 & 14.52 & 3.01 & 1.38 & 1 & 27 \cr 111 & 2 & 34.51 & 2.24 & 1.24 & 1 & 38 \cr 111 & 2 & 34.51 & 2.24 & 1.24 & 1 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = kokain Molecule 2 = bensatropin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 38.9 & 2.87 & 1.45 & 33 & 27 \cr 15 & 2 & 56.88 & 3.18 & 1.44 & 33 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = kokain Molecule 2 = R-Sulcatol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 169 & 1 & 24.57 & 2.22 & 2.64 & 34 & 33 \cr 169 & 2 & 35.81 & 0.66 & 3.88 & 25 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = kokain Molecule 2 = R-Seudenol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 38.9 & 2.87 & 1.45 & 33 & 27 \cr 15 & 2 & 4.09 & 0.75 & 1.51 & 33 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = kokain Molecule 2 = Frontalin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 33.83 & 1.98 & 2.6 & 34 & 38 \cr 27 & 1 & 35.66 & 1.69 & 1.52 & 34 & 27 \cr 27 & 1 & 61.9 & 2.6 & 1.45 & 34 & 27 \cr 27 & 2 & 44.33 & 0.6 & 1.37 & 34 & 39 \cr 27 & 2 & 52.52 & 0.63 & 1.4 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = kokain Molecule 2 = D-3-hydroxyproline 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 38.9 & 2.87 & 1.45 & 33 & 27 \cr 15 & 2 & 52.01 & 0.53 & 1.27 & 33 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = kokain Molecule 2 = Coniine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 38.9 & 2.87 & 1.45 & 33 & 27 \cr 15 & 2 & 26.23 & 0.72 & 1.49 & 33 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = karbamazepin Molecule 2 = prazikvantel 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 158 & 1 & 26.55 & 0.32 & 2.46 & 22 & 29 \cr 158 & 2 & 25.89 & 3.02 & 3.99 & 33 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = karbamazepin Molecule 2 = fysostigmin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 161 & 1 & 61.08 & 1.36 & 3.23 & 22 & 28 \cr 161 & 2 & 18.76 & 2.41 & 3.48 & 22 & 28 \cr 161 & 2 & 30.49 & 1.08 & 3.39 & 33 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = karbamazepin Molecule 2 = bupivakain 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 173 & 1 & 41.48 & 1.39 & 2.57 & 29 & 28 \cr 173 & 2 & 25.54 & 1.45 & 5.12 & 34 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = karbamazepin Molecule 2 = budesonid 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 14 & 1 & 26.55 & 0.32 & 2.46 & 22 & 29 \cr 14 & 2 & 49.31 & 1.18 & 2.63 & 33 & 34 \cr 14 & 2 & 51.74 & 1.16 & 2.47 & 33 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = karbamazepin Molecule 2 = D-3-hydroxyproline 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 14 & 1 & 26.55 & 0.32 & 2.46 & 22 & 29 \cr 14 & 2 & 39.7 & 0.43 & 1.54 & 33 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = isopropylammelide Molecule 2 = Dopamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 2879 & 1 & 79.31 & 2.24 & 3.72 & 49 & 49 \cr 2879 & 2 & 71.67 & 2.48 & 2.24 & 49 & 49 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = terfenadin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 111 & 1 & 14.65 & 2.67 & 2.57 & 1 & 38 \cr 111 & 1 & 14.65 & 2.67 & 2.57 & 1 & 38 \cr 111 & 1 & 39.98 & 1.86 & 1.15 & 1 & 38 \cr 111 & 1 & 39.98 & 1.86 & 1.15 & 1 & 38 \cr 111 & 2 & 35.41 & 1.52 & 1.46 & 1 & 27 \cr 111 & 2 & 35.41 & 1.52 & 1.46 & 1 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = exo-Brevicomin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 195 & 1 & 29.19 & 2.47 & 2.64 & 23 & 38 \cr 195 & 2 & 34.58 & 0.64 & 3.41 & 54 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = bupivakain 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 57 & 1 & 24.9 & 2.98 & 1.5 & 23 & 1 \cr 57 & 1 & 24.9 & 2.98 & 1.5 & 23 & 1 \cr 57 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr 57 & 2 & 53.26 & 2.9 & 2.67 & 54 & 1 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = ar0016 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 14.74 & 2.29 & 5.91 & 23 & 28 \cr 197 & 1 & 28.69 & 1.87 & 3.85 & 23 & 28 \cr 197 & 2 & 10.18 & 0.48 & 3.19 & 54 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = D-tartarate 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 60.26 & 2.21 & 1.55 & 36 & 33 \cr 97 & 2 & 34.94 & 0.28 & 2.05 & 20 & 33 \cr 97 & 2 & 56.45 & 0.96 & 0.88 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = Amphetamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 14.74 & 2.29 & 5.91 & 23 & 28 \cr 197 & 1 & 28.69 & 1.87 & 3.85 & 23 & 28 \cr 197 & 2 & 15.65 & 0.58 & 4.41 & 53 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = 4-Methylheptan-3-ol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 60.26 & 2.21 & 1.55 & 36 & 33 \cr 97 & 2 & 27.27 & 0.56 & 2.08 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = 2-hydroxyglutarate 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 60.26 & 2.21 & 1.55 & 36 & 33 \cr 97 & 2 & 57.82 & 1.47 & 0.88 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = 2-hydroxy-4,6-diamino-1,3,5-triazine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 116 & 1 & 27.76 & 2.88 & 2.28 & 1 & 36 \cr 116 & 1 & 27.76 & 2.88 & 2.28 & 1 & 36 \cr 116 & 2 & 0.21 & 1.11 & 2.25 & 11 & 60 \cr 116 & 2 & 0.54 & 1.13 & 2.25 & 11 & 60 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 113 & 1 & 43.13 & 1.14 & 2.72 & 1 & 28 \cr 113 & 1 & 43.13 & 1.14 & 2.72 & 1 & 28 \cr 113 & 2 & 14.54 & 1.34 & 2.25 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = fysostigmin Molecule 2 = 2-chloro-4,6-diamino-1,3,5-triazine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 116 & 1 & 27.76 & 2.88 & 2.28 & 1 & 36 \cr 116 & 1 & 27.76 & 2.88 & 2.28 & 1 & 36 \cr 116 & 2 & 13.03 & 1.35 & 2.25 & 11 & 60 \cr 116 & 2 & 13.83 & 1.33 & 2.25 & 11 & 60 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = flumazenil Molecule 2 = terfenadin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 341 & 1 & 15.81 & 1.26 & 8.8 & 53 & 28 \cr 341 & 2 & 41.49 & 2.2 & 16.24 & 54 & 28 \cr 341 & 2 & 48.02 & 1.99 & 16.87 & 54 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = flumazenil Molecule 2 = santene 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 51 & 1 & 30.04 & 1.71 & 2.98 & 23 & 39 \cr 51 & 2 & 58.21 & 0.56 & 1.22 & 31 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = flumazenil Molecule 2 = exo-Brevicomin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 195 & 1 & 10.03 & 2.47 & 6.34 & 53 & 39 \cr 195 & 1 & 30.04 & 1.71 & 2.98 & 23 & 39 \cr 195 & 2 & 34.58 & 0.64 & 3.41 & 54 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = flumazenil Molecule 2 = R-Seudenol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 51 & 1 & 30.04 & 1.71 & 2.98 & 23 & 39 \cr 51 & 2 & 1.87 & 0.76 & 1.41 & 31 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = flumazenil Molecule 2 = Epinaphrine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 341 & 1 & 15.81 & 1.26 & 8.8 & 53 & 28 \cr 341 & 2 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = flumazenil Molecule 2 = Coniine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 195 & 1 & 10.03 & 2.47 & 6.34 & 53 & 39 \cr 195 & 1 & 30.04 & 1.71 & 2.98 & 23 & 39 \cr 195 & 2 & 4.66 & 0.29 & 3.43 & 54 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = exo-Brevicomin Molecule 2 = santene 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 2619 & 1 & 86.37 & 0.96 & 1.41 & 34 & 27 \cr 2619 & 2 & 75.33 & 1.11 & 1.23 & 34 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = exo-Brevicomin Molecule 2 = prazikvantel 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 195 & 1 & 34.58 & 0.64 & 3.41 & 54 & 27 \cr 195 & 2 & 19.28 & 2.73 & 5.16 & 31 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = exo-Brevicomin Molecule 2 = bupivakain 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 194 & 1 & 45.28 & 0.84 & 3.17 & 54 & 34 \cr 194 & 2 & 31.28 & 0.96 & 4.25 & 53 & 34 \cr 194 & 2 & 37.22 & 1.67 & 4.59 & 53 & 34 \cr 194 & 2 & 38.83 & 2.22 & 3.73 & 54 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = exo-Brevicomin Molecule 2 = Coniine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 195 & 1 & 34.58 & 0.64 & 3.41 & 54 & 27 \cr 195 & 2 & 4.66 & 0.29 & 3.43 & 54 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = exo-Brevicomin Molecule 2 = Amphetamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 50 & 1 & 45.28 & 0.84 & 3.17 & 54 & 34 \cr 50 & 2 & 21.87 & 2.4 & 0.77 & 53 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = bupivakain Molecule 2 = santene 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 10.27 & 2.13 & 1.5 & 34 & 27 \cr 27 & 2 & 40.35 & 0.88 & 1.22 & 34 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = bupivakain Molecule 2 = prazikvantel 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 10.27 & 2.13 & 1.5 & 34 & 27 \cr 27 & 2 & 21.89 & 2.78 & 2.97 & 34 & 27 \cr 27 & 2 & 24.19 & 2.15 & 1.47 & 34 & 27 \cr 27 & 2 & 59.87 & 1.01 & 1.44 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = bupivakain Molecule 2 = budesonid 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 10.27 & 2.13 & 1.5 & 34 & 27 \cr 27 & 2 & 13.36 & 1.61 & 1.5 & 34 & 27 \cr 27 & 2 & 39.07 & 1.64 & 2.87 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = bupivakain Molecule 2 = beta-D-Gal 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 10.27 & 2.13 & 1.5 & 34 & 27 \cr 27 & 2 & 11.6 & 0.85 & 1.46 & 34 & 27 \cr 27 & 2 & 12.58 & 0.84 & 1.48 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = bupivakain Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 257 & 1 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 257 & 2 & 14.54 & 1.34 & 2.25 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = budesonid Molecule 2 = atrazine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 80 & 1 & 25.66 & 2.37 & 2.87 & 21 & 36 \cr 80 & 2 & 9.77 & 1.63 & 3.08 & 50 & 60 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = budesonid Molecule 2 = Piperonal 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 87 & 1 & 16.42 & 2.19 & 2.89 & 35 & 27 \cr 87 & 2 & 56.94 & 2.05 & 0.73 & 18 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = budesonid Molecule 2 = 4-Methylheptan-3-ol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 50.74 & 1.58 & 1.56 & 36 & 33 \cr 97 & 2 & 27.27 & 0.56 & 2.08 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = budesonid Molecule 2 = 2-hydroxyglutarate 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 50.74 & 1.58 & 1.56 & 36 & 33 \cr 97 & 2 & 57.82 & 1.47 & 0.88 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = budesonid Molecule 2 = 2-chloro-4,6-diamino-1,3,5-triazine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 80 & 1 & 25.66 & 2.37 & 2.87 & 21 & 36 \cr 80 & 2 & 0.66 & 1.18 & 3.08 & 50 & 60 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = beta-D-Gal Molecule 2 = terfenadin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 243 & 1 & 5.51 & 1.58 & 3.41 & 20 & 27 \cr 243 & 1 & 5.73 & 1.3 & 2.29 & 20 & 27 \cr 243 & 1 & 8.32 & 1.25 & 2.3 & 20 & 27 \cr 243 & 1 & 8.93 & 0.82 & 1.92 & 20 & 27 \cr 243 & 1 & 8.95 & 1.23 & 2.33 & 20 & 27 \cr 243 & 2 & 14.52 & 1.16 & 6.51 & 20 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = beta-D-Gal Molecule 2 = prazikvantel 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 11.6 & 0.85 & 1.46 & 34 & 27 \cr 27 & 1 & 12.58 & 0.84 & 1.48 & 34 & 27 \cr 27 & 2 & 21.89 & 2.78 & 2.97 & 34 & 27 \cr 27 & 2 & 24.19 & 2.15 & 1.47 & 34 & 27 \cr 27 & 2 & 59.87 & 1.01 & 1.44 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = beta-D-Gal Molecule 2 = R-Sulcatol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 169 & 1 & 57.07 & 0.17 & 2.94 & 34 & 33 \cr 169 & 2 & 35.81 & 0.66 & 3.88 & 25 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = beta-D-Gal Molecule 2 = Piperonal 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 87 & 1 & 22.93 & 0.49 & 1.01 & 18 & 27 \cr 87 & 2 & 56.94 & 2.05 & 0.73 & 18 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = beta-D-Gal Molecule 2 = 2-hydroxyglutarate 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 16.44 & 2.3 & 2.03 & 20 & 33 \cr 97 & 1 & 20.01 & 2.01 & 0.92 & 20 & 33 \cr 97 & 1 & 55.7 & 1.67 & 2.02 & 20 & 33 \cr 97 & 2 & 57.82 & 1.47 & 0.88 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = benzocaine Molecule 2 = bupivakain 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr 257 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 257 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = benzocaine Molecule 2 = ar0016 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 6.83 & 1.2 & 5.54 & 53 & 28 \cr 197 & 2 & 10.18 & 0.48 & 3.19 & 54 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = benzocaine Molecule 2 = Ibuprofen 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 6.83 & 1.2 & 5.54 & 53 & 28 \cr 197 & 2 & 4.78 & 1.74 & 3.26 & 54 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = benzocaine Molecule 2 = Epinaphrine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 6.83 & 1.2 & 5.54 & 53 & 28 \cr 197 & 2 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = benzocaine Molecule 2 = Dopamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 7.54 & 2.69 & 2.24 & 11 & 28 \cr 257 & 2 & 10.84 & 1.54 & 4.65 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = bensatropin Molecule 2 = terfenadin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 341 & 1 & 51.47 & 2.1 & 8.22 & 23 & 28 \cr 341 & 1 & 51.71 & 1.64 & 9 & 23 & 28 \cr 341 & 2 & 41.49 & 2.2 & 16.24 & 54 & 28 \cr 341 & 2 & 48.02 & 1.99 & 16.87 & 54 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = bensatropin Molecule 2 = santene 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 56.88 & 3.18 & 1.44 & 33 & 27 \cr 15 & 2 & 41.05 & 0.87 & 1.22 & 33 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = bensatropin Molecule 2 = R-Sulcatol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 481 & 1 & 35.18 & 4.58 & 2.53 & 23 & 33 \cr 481 & 2 & 35.39 & 2.81 & 0.77 & 53 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = bensatropin Molecule 2 = R-Seudenol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 56.88 & 3.18 & 1.44 & 33 & 27 \cr 15 & 2 & 4.09 & 0.75 & 1.51 & 33 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = atrazine Molecule 2 = tiazotienol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 244 & 1 & 3.77 & 2.43 & 4.39 & 60 & 53 \cr 244 & 2 & 46.66 & 1.36 & 3.52 & 20 & 54 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = atrazine Molecule 2 = terfenadin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 632 & 1 & 2.91 & 1.93 & 4.39 & 53 & 60 \cr 632 & 2 & 25.87 & 6.97 & 6.24 & 54 & 20 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = ar0016 Molecule 2 = Amphetamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 10.18 & 0.48 & 3.19 & 54 & 28 \cr 197 & 2 & 15.65 & 0.58 & 4.41 & 53 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = terfenadin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 243 & 1 & 11.41 & 1.08 & 1.87 & 20 & 27 \cr 243 & 1 & 11.79 & 1.2 & 2.33 & 20 & 27 \cr 243 & 1 & 14.15 & 0.85 & 1.91 & 20 & 27 \cr 243 & 1 & 5.05 & 1.37 & 2.3 & 20 & 27 \cr 243 & 1 & 6 & 1.52 & 3.4 & 20 & 27 \cr 243 & 2 & 14.52 & 1.16 & 6.51 & 20 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = prazikvantel 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 6.38 & 0.96 & 1.47 & 34 & 27 \cr 27 & 1 & 9.84 & 0.93 & 1.45 & 34 & 27 \cr 27 & 2 & 21.89 & 2.78 & 2.97 & 34 & 27 \cr 27 & 2 & 24.19 & 2.15 & 1.47 & 34 & 27 \cr 27 & 2 & 59.87 & 1.01 & 1.44 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = bupivakain 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 6.38 & 0.96 & 1.47 & 34 & 27 \cr 27 & 1 & 9.84 & 0.93 & 1.45 & 34 & 27 \cr 27 & 2 & 10.27 & 2.13 & 1.5 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = R-Sulcatol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 169 & 1 & 28.44 & 0.26 & 2.92 & 34 & 33 \cr 169 & 1 & 38.89 & 0.23 & 2.93 & 34 & 33 \cr 169 & 2 & 35.81 & 0.66 & 3.88 & 25 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = Piperonal 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 87 & 1 & 26.67 & 0.55 & 1.01 & 18 & 27 \cr 87 & 2 & 56.94 & 2.05 & 0.73 & 18 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = Coniine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 12.35 & 0.52 & 1.45 & 33 & 27 \cr 15 & 1 & 15.92 & 0.57 & 1.47 & 33 & 27 \cr 15 & 1 & 18.23 & 0.79 & 1.48 & 33 & 27 \cr 15 & 2 & 26.23 & 0.72 & 1.49 & 33 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = alpha-d-galactase Molecule 2 = 2-hydroxyglutarate 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 10.9 & 2.22 & 2.02 & 20 & 33 \cr 97 & 1 & 22.28 & 1.92 & 0.92 & 20 & 33 \cr 97 & 1 & 53.35 & 1.61 & 2.03 & 20 & 33 \cr 97 & 1 & 56.13 & 1.49 & 0.93 & 20 & 33 \cr 97 & 1 & 56.37 & 1.81 & 2.02 & 20 & 33 \cr 97 & 2 & 57.82 & 1.47 & 0.88 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Pentachlorophenol Molecule 2 = losartan 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 281 & 1 & 0.19 & 1.33 & 2.26 & 49 & 28 \cr 281 & 2 & 28.84 & 2.57 & 4.65 & 62 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine2 Molecule 2 = spirodioxaundecane 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 1527 & 1 & 67.62 & 0.23 & 4.1 & 59 & 38 \cr 1527 & 2 & 63.81 & 0.5 & 2.25 & 18 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine2 Molecule 2 = simanneal 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 35.83 & 1.44 & 1.25 & 34 & 38 \cr 27 & 2 & 44.9 & 2.88 & 1.39 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine2 Molecule 2 = prazikvantel 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 35.83 & 1.44 & 1.25 & 34 & 38 \cr 27 & 2 & 21.89 & 2.78 & 2.97 & 34 & 27 \cr 27 & 2 & 24.19 & 2.15 & 1.47 & 34 & 27 \cr 27 & 2 & 59.87 & 1.01 & 1.44 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine2 Molecule 2 = metadon 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 50 & 1 & 47.62 & 1.21 & 2.52 & 23 & 34 \cr 50 & 2 & 30.29 & 2.82 & 0.78 & 53 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine2 Molecule 2 = bensatropin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 230 & 1 & 39.15 & 0.79 & 2.96 & 59 & 34 \cr 230 & 2 & 10.84 & 1.95 & 3.49 & 18 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine2 Molecule 2 = Mescaline 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 1555 & 1 & 62.19 & 0.43 & 3.83 & 1 & 59 \cr 1555 & 1 & 62.19 & 0.43 & 3.83 & 1 & 59 \cr 1555 & 2 & 53.36 & 2.02 & 6.29 & 11 & 18 \cr 1555 & 2 & 53.49 & 1.99 & 6.35 & 11 & 18 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine2 Molecule 2 = Amphetamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 50 & 1 & 47.62 & 1.21 & 2.52 & 23 & 34 \cr 50 & 2 & 21.87 & 2.4 & 0.77 & 53 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine Molecule 2 = simanneal 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 32.98 & 1.45 & 1.24 & 34 & 38 \cr 27 & 2 & 44.9 & 2.88 & 1.39 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine Molecule 2 = prazikvantel 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 32.98 & 1.45 & 1.24 & 34 & 38 \cr 27 & 2 & 21.89 & 2.78 & 2.97 & 34 & 27 \cr 27 & 2 & 24.19 & 2.15 & 1.47 & 34 & 27 \cr 27 & 2 & 59.87 & 1.01 & 1.44 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine Molecule 2 = metadon 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 50 & 1 & 47.52 & 1.2 & 2.52 & 23 & 34 \cr 50 & 2 & 30.29 & 2.82 & 0.78 & 53 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine Molecule 2 = bensatropin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 230 & 1 & 37.95 & 0.76 & 2.95 & 59 & 34 \cr 230 & 2 & 10.84 & 1.95 & 3.49 & 18 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine Molecule 2 = Mescaline 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 1555 & 1 & 63.72 & 0.42 & 3.81 & 1 & 59 \cr 1555 & 1 & 63.72 & 0.42 & 3.81 & 1 & 59 \cr 1555 & 2 & 53.36 & 2.02 & 6.29 & 11 & 18 \cr 1555 & 2 & 53.49 & 1.99 & 6.35 & 11 & 18 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Nicotine Molecule 2 = Amphetamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 50 & 1 & 47.52 & 1.2 & 2.52 & 23 & 34 \cr 50 & 2 & 21.87 & 2.4 & 0.77 & 53 & 34 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = tyrosine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 2.68 & 2.36 & 4.57 & 11 & 28 \cr 257 & 2 & 31.77 & 0.96 & 4.54 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = tiazotienol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 259 & 1 & 30.72 & 1.29 & 6.97 & 11 & 18 \cr 259 & 1 & 53.36 & 2.02 & 6.29 & 11 & 18 \cr 259 & 1 & 53.49 & 1.99 & 6.35 & 11 & 18 \cr 259 & 2 & 41.29 & 1.52 & 5.19 & 1 & 55 \cr 259 & 2 & 41.29 & 1.52 & 5.19 & 1 & 55 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = meklozin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 2.68 & 2.36 & 4.57 & 11 & 28 \cr 257 & 2 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 2 & 18.54 & 2.84 & 6.54 & 1 & 28 \cr 257 & 2 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 2 & 19.3 & 2.76 & 4.09 & 1 & 28 \cr 257 & 2 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 2 & 32.39 & 1.92 & 3.84 & 1 & 28 \cr 257 & 2 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 2 & 54.85 & 1.86 & 6.85 & 1 & 28 \cr 257 & 2 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr 257 & 2 & 61.59 & 0.97 & 6.26 & 1 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = maprotilin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 2.68 & 2.36 & 4.57 & 11 & 28 \cr 257 & 2 & 15.05 & 1.01 & 2.94 & 48 & 28 \cr 257 & 2 & 18.68 & 1.69 & 2.95 & 48 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = m-Cresol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 1.38 & 1.69 & 3.63 & 23 & 28 \cr 197 & 1 & 4.09 & 1.79 & 3.63 & 23 & 28 \cr 197 & 1 & 4.13 & 1.81 & 3.63 & 23 & 28 \cr 197 & 2 & 23.2 & 0.91 & 2.11 & 53 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = fysostigmin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 1.38 & 1.69 & 3.63 & 23 & 28 \cr 197 & 1 & 4.09 & 1.79 & 3.63 & 23 & 28 \cr 197 & 1 & 4.13 & 1.81 & 3.63 & 23 & 28 \cr 197 & 2 & 14.74 & 2.29 & 5.91 & 23 & 28 \cr 197 & 2 & 28.69 & 1.87 & 3.85 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = bupivakain 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 2.68 & 2.36 & 4.57 & 11 & 28 \cr 257 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 257 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = bensatropin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 233 & 1 & 3.28 & 1.18 & 2.58 & 18 & 28 \cr 233 & 1 & 5.6 & 1.24 & 2.57 & 18 & 28 \cr 233 & 1 & 5.79 & 1.27 & 2.57 & 18 & 28 \cr 233 & 2 & 12.73 & 1.54 & 3.45 & 18 & 28 \cr 233 & 2 & 9.68 & 1.74 & 3.98 & 18 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = ar0016 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 1.38 & 1.69 & 3.63 & 23 & 28 \cr 197 & 1 & 4.09 & 1.79 & 3.63 & 23 & 28 \cr 197 & 1 & 4.13 & 1.81 & 3.63 & 23 & 28 \cr 197 & 2 & 10.18 & 0.48 & 3.19 & 54 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = Dopamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 2.68 & 2.36 & 4.57 & 11 & 28 \cr 257 & 2 & 10.84 & 1.54 & 4.65 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Mescaline Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 2.68 & 2.36 & 4.57 & 11 & 28 \cr 257 & 2 & 14.54 & 1.34 & 2.25 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Ibuprofen Molecule 2 = fysostigmin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 4.78 & 1.74 & 3.26 & 54 & 28 \cr 197 & 2 & 14.74 & 2.29 & 5.91 & 23 & 28 \cr 197 & 2 & 28.69 & 1.87 & 3.85 & 23 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Ibuprofen Molecule 2 = ar0016 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 4.78 & 1.74 & 3.26 & 54 & 28 \cr 197 & 2 & 10.18 & 0.48 & 3.19 & 54 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Ibuprofen Molecule 2 = Benzoic-acid 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 269 & 1 & 4.57 & 1.9 & 3.98 & 12 & 28 \cr 269 & 2 & 0.97 & 0.5 & 3.22 & 12 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Frontalin Molecule 2 = tiazotienol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 87 & 1 & 29.35 & 0.08 & 1.13 & 18 & 39 \cr 87 & 1 & 46.11 & 0.39 & 1.58 & 18 & 27 \cr 87 & 1 & 48.06 & 0.63 & 1.13 & 18 & 39 \cr 87 & 2 & 52.99 & 3.04 & 0.97 & 3 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Frontalin Molecule 2 = simanneal 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 44.33 & 0.6 & 1.37 & 34 & 39 \cr 27 & 1 & 52.52 & 0.63 & 1.4 & 34 & 27 \cr 27 & 2 & 44.9 & 2.88 & 1.39 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Frontalin Molecule 2 = prazikvantel 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 44.33 & 0.6 & 1.37 & 34 & 39 \cr 27 & 1 & 52.52 & 0.63 & 1.4 & 34 & 27 \cr 27 & 2 & 21.89 & 2.78 & 2.97 & 34 & 27 \cr 27 & 2 & 24.19 & 2.15 & 1.47 & 34 & 27 \cr 27 & 2 & 59.87 & 1.01 & 1.44 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Frontalin Molecule 2 = bupivakain 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 27 & 1 & 44.33 & 0.6 & 1.37 & 34 & 39 \cr 27 & 1 & 52.52 & 0.63 & 1.4 & 34 & 27 \cr 27 & 2 & 10.27 & 2.13 & 1.5 & 34 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Frontalin Molecule 2 = bensatropin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 87 & 1 & 29.35 & 0.08 & 1.13 & 18 & 39 \cr 87 & 1 & 46.11 & 0.39 & 1.58 & 18 & 27 \cr 87 & 1 & 48.06 & 0.63 & 1.13 & 18 & 39 \cr 87 & 2 & 10.34 & 1.59 & 2.55 & 18 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = tiazotienol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 193 & 1 & 22.03 & 3.16 & 3.85 & 23 & 33 \cr 193 & 2 & 27.42 & 1 & 3.89 & 54 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = terfenadin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 341 & 1 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr 341 & 2 & 41.49 & 2.2 & 16.24 & 54 & 28 \cr 341 & 2 & 48.02 & 1.99 & 16.87 & 54 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = budesonid 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 60.24 & 1.73 & 0.93 & 20 & 33 \cr 97 & 2 & 50.74 & 1.58 & 1.56 & 36 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = beta-D-Gal 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 60.24 & 1.73 & 0.93 & 20 & 33 \cr 97 & 2 & 16.44 & 2.3 & 2.03 & 20 & 33 \cr 97 & 2 & 20.01 & 2.01 & 0.92 & 20 & 33 \cr 97 & 2 & 55.7 & 1.67 & 2.02 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = atrazine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 676 & 1 & 36.43 & 3.22 & 4.04 & 20 & 23 \cr 676 & 2 & 3.77 & 2.43 & 4.39 & 60 & 53 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = ar0016 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr 197 & 2 & 10.18 & 0.48 & 3.19 & 54 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = S-6-Methyl 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 193 & 1 & 22.03 & 3.16 & 3.85 & 23 & 33 \cr 193 & 2 & 23.43 & 0.57 & 4.74 & 54 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = D-3-hydroxyproline 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 60.24 & 1.73 & 0.93 & 20 & 33 \cr 97 & 2 & 30.04 & 0.82 & 2.06 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = Coniine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 193 & 1 & 22.03 & 3.16 & 3.85 & 23 & 33 \cr 193 & 2 & 18.76 & 1.03 & 2 & 54 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = Benalcohol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 245 & 1 & 51.73 & 0.52 & 3.27 & 20 & 28 \cr 245 & 2 & 2.81 & 0.76 & 3.36 & 20 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = Benalcohol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 245 & 1 & 51.73 & 0.52 & 3.27 & 20 & 28 \cr 245 & 2 & 2.81 & 0.76 & 3.36 & 20 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Epinaphrine Molecule 2 = Amphetamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 197 & 1 & 12.83 & 1.88 & 6.29 & 23 & 28 \cr 197 & 2 & 15.65 & 0.58 & 4.41 & 53 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Dopamine Molecule 2 = bupivakain 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 10.84 & 1.54 & 4.65 & 11 & 28 \cr 257 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr 257 & 2 & 16.75 & 0.81 & 6.26 & 1 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Dopamine Molecule 2 = Amphetamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 10.84 & 1.54 & 4.65 & 11 & 28 \cr 257 & 2 & 60.92 & 0.45 & 3.66 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Disulfiram Molecule 2 = tiazotienol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 193 & 1 & 2.85 & 2.57 & 5.09 & 53 & 22 \cr 193 & 1 & 2.8 & 2.58 & 5.09 & 53 & 22 \cr 193 & 1 & 2.97 & 2.34 & 4.76 & 53 & 22 \cr 193 & 1 & 2.9 & 2.33 & 4.76 & 53 & 22 \cr 193 & 2 & 27.42 & 1 & 3.89 & 54 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Disulfiram Molecule 2 = bensatropin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 625 & 1 & 2.85 & 2.57 & 5.09 & 53 & 22 \cr 625 & 1 & 2.8 & 2.58 & 5.09 & 53 & 22 \cr 625 & 1 & 2.97 & 2.34 & 4.76 & 53 & 22 \cr 625 & 1 & 2.9 & 2.33 & 4.76 & 53 & 22 \cr 625 & 2 & 35.18 & 4.58 & 2.53 & 23 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Disulfiram Molecule 2 = S-6-Methyl 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 193 & 1 & 2.85 & 2.57 & 5.09 & 53 & 22 \cr 193 & 1 & 2.8 & 2.58 & 5.09 & 53 & 22 \cr 193 & 1 & 2.97 & 2.34 & 4.76 & 53 & 22 \cr 193 & 1 & 2.9 & 2.33 & 4.76 & 53 & 22 \cr 193 & 2 & 23.43 & 0.57 & 4.74 & 54 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Disulfiram Molecule 2 = Coniine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 193 & 1 & 2.85 & 2.57 & 5.09 & 53 & 22 \cr 193 & 1 & 2.8 & 2.58 & 5.09 & 53 & 22 \cr 193 & 1 & 2.97 & 2.34 & 4.76 & 53 & 22 \cr 193 & 1 & 2.9 & 2.33 & 4.76 & 53 & 22 \cr 193 & 2 & 18.76 & 1.03 & 2 & 54 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Disulfiram Molecule 2 = 4-Methylheptan-3-ol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 193 & 1 & 2.85 & 2.57 & 5.09 & 53 & 22 \cr 193 & 1 & 2.8 & 2.58 & 5.09 & 53 & 22 \cr 193 & 1 & 2.97 & 2.34 & 4.76 & 53 & 22 \cr 193 & 1 & 2.9 & 2.33 & 4.76 & 53 & 22 \cr 193 & 2 & 27.46 & 1.16 & 2.62 & 54 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = D-tartarate Molecule 2 = budesonid 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 34.94 & 0.28 & 2.05 & 20 & 33 \cr 97 & 1 & 56.45 & 0.96 & 0.88 & 20 & 33 \cr 97 & 2 & 50.74 & 1.58 & 1.56 & 36 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = D-tartarate Molecule 2 = R-Seudenol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 34.94 & 0.28 & 2.05 & 20 & 33 \cr 97 & 1 & 56.45 & 0.96 & 0.88 & 20 & 33 \cr 97 & 2 & 35.63 & 1.86 & 0.93 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = D-3-hydroxyproline Molecule 2 = tiazotienol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 243 & 1 & 60.96 & 1.03 & 2.07 & 20 & 38 \cr 243 & 2 & 22.7 & 0.81 & 4 & 20 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = D-3-hydroxyproline Molecule 2 = terfenadin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 243 & 1 & 60.96 & 1.03 & 2.07 & 20 & 38 \cr 243 & 2 & 14.52 & 1.16 & 6.51 & 20 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = D-3-hydroxyproline Molecule 2 = bensatropin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 52.01 & 0.53 & 1.27 & 33 & 38 \cr 15 & 2 & 56.88 & 3.18 & 1.44 & 33 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = D-3-hydroxyproline Molecule 2 = Coniine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 52.01 & 0.53 & 1.27 & 33 & 38 \cr 15 & 2 & 26.23 & 0.72 & 1.49 & 33 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Coniine Molecule 2 = tiazotienol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 193 & 1 & 18.76 & 1.03 & 2 & 54 & 33 \cr 193 & 2 & 27.42 & 1 & 3.89 & 54 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Coniine Molecule 2 = simanneal 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 26.23 & 0.72 & 1.49 & 33 & 27 \cr 15 & 2 & 51.32 & 2.81 & 1.4 & 33 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Coniine Molecule 2 = santene 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 26.23 & 0.72 & 1.49 & 33 & 27 \cr 15 & 2 & 41.05 & 0.87 & 1.22 & 33 & 38 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Coniine Molecule 2 = prazikvantel 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 195 & 1 & 4.66 & 0.29 & 3.43 & 54 & 27 \cr 195 & 2 & 19.28 & 2.73 & 5.16 & 31 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Coniine Molecule 2 = budesonid 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 26.23 & 0.72 & 1.49 & 33 & 27 \cr 15 & 2 & 20.33 & 2.16 & 1.55 & 33 & 27 \cr 15 & 2 & 25.36 & 1.54 & 1.56 & 33 & 27 \cr 15 & 2 & 36.49 & 0.84 & 2.84 & 33 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Coniine Molecule 2 = beta-D-Gal 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 26.23 & 0.72 & 1.49 & 33 & 27 \cr 15 & 2 & 10.59 & 0.86 & 1.45 & 33 & 27 \cr 15 & 2 & 14.76 & 0.64 & 1.46 & 33 & 27 \cr 15 & 2 & 14.79 & 0.66 & 1.48 & 33 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Coniine Molecule 2 = bensatropin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 26.23 & 0.72 & 1.49 & 33 & 27 \cr 15 & 2 & 56.88 & 3.18 & 1.44 & 33 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Coniine Molecule 2 = S-6-Methyl 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 193 & 1 & 18.76 & 1.03 & 2 & 54 & 33 \cr 193 & 2 & 23.43 & 0.57 & 4.74 & 54 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Coniine Molecule 2 = R-Sulcatol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 49 & 1 & 18.76 & 1.03 & 2 & 54 & 33 \cr 49 & 2 & 35.39 & 2.81 & 0.77 & 53 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Coniine Molecule 2 = R-Seudenol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 15 & 1 & 26.23 & 0.72 & 1.49 & 33 & 27 \cr 15 & 2 & 4.09 & 0.75 & 1.51 & 33 & 27 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Benalcohol Molecule 2 = Benalcohol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 245 & 1 & 2.81 & 0.76 & 3.36 & 20 & 28 \cr 245 & 2 & 2.81 & 0.76 & 3.36 & 20 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = Amphetamine Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 257 & 1 & 60.92 & 0.45 & 3.66 & 11 & 28 \cr 257 & 2 & 14.54 & 1.34 & 2.25 & 11 & 28 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = 4-Methylheptan-3-ol Molecule 2 = S-6-Methyl 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 193 & 1 & 27.46 & 1.16 & 2.62 & 54 & 33 \cr 193 & 2 & 23.43 & 0.57 & 4.74 & 54 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = 4-Methylheptan-3-ol Molecule 2 = 2-hydroxyglutarate 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 27.27 & 0.56 & 2.08 & 20 & 33 \cr 97 & 2 & 57.82 & 1.47 & 0.88 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = 2-hydroxyglutarate Molecule 2 = R-Seudenol 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 97 & 1 & 57.82 & 1.47 & 0.88 & 20 & 33 \cr 97 & 2 & 35.63 & 1.86 & 0.93 & 20 & 33 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = 2-hydroxy-4,6-diamino-1,3,5-triazine Molecule 2 = terfenadin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 260 & 1 & 0.21 & 1.11 & 2.25 & 11 & 60 \cr 260 & 1 & 0.54 & 1.13 & 2.25 & 11 & 60 \cr 260 & 2 & 19.04 & 2.84 & 4.56 & 1 & 20 \cr 260 & 2 & 19.04 & 2.84 & 4.56 & 1 & 20 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = 2-hydroxy-4,6-diamino-1,3,5-triazine Molecule 2 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 2877 & 1 & 87.88 & 1.1 & 3.87 & 49 & 11 \cr 2877 & 1 & 88.63 & 1.12 & 3.81 & 49 & 11 \cr 2877 & 2 & 88.88 & 1.46 & 3.87 & 49 & 11 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = 2-chloro-4-hydroxy-6-amino-1,3,5-triazine Molecule 2 = 2-chloro-4,6-diamino-1,3,5-triazine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 2817 & 1 & 82.89 & 1.13 & 4.63 & 50 & 11 \cr 2817 & 2 & 82.09 & 1.14 & 4.63 & 50 & 11 \cr 2817 & 2 & 82.8 & 1.16 & 4.63 & 50 & 11 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = 2-chloro-4,6-diamino-1,3,5-triazine Molecule 2 = terfenadin 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 260 & 1 & 13.03 & 1.35 & 2.25 & 11 & 60 \cr 260 & 1 & 13.83 & 1.33 & 2.25 & 11 & 60 \cr 260 & 2 & 19.04 & 2.84 & 4.56 & 1 & 20 \cr 260 & 2 & 19.04 & 2.84 & 4.56 & 1 & 20 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip %\bigskip %\bigskip %\bigskip %\bigskip Molecule 1 = 2,4-dihydroxy-6-amino-1,3,5-triazine Molecule 2 = Dopamine 1 \leavevmode \smallskip %\vbox{\hsize=0.75\hsize %\bigskip %\bigskip {\offinterlineskip \tabskip=0pt \halign { \strut \vrule\quad\hfil#\hfil\quad\vrule&& \quad\hfil #\hfil\quad\vrule \cr \noalign{\hrule} &&&&&& \cr bit & mol & angle & dist1 & dist2 & feature1 & feature2 \cr &&&&&& \cr \noalign{\hrule} &&&&&& \cr 2879 & 1 & 89.8 & 1.18 & 3.72 & 49 & 49 \cr 2879 & 2 & 71.67 & 2.48 & 2.24 & 49 & 49 \cr &&&&&&\cr\noalign{\hrule}}}%} \vfill \vskip 1cm %\bigskip \vfill\eject %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \bye \noindent {\bf 10.3 HTML Pages} {\obeylines ************ empty.htm ************ $<$html$>$ $<$/html$>$ ****************************** ************ alt.htm ************ $<$html$>$ $<$head$>$ $<$script language="javascript"$>$ function display\_work\_frame() \ text\_read\_write=parent.right.hidden.document.all[3].innerHTML; text\_read\_write=text\_read\_write.replace("$<$XMP$>$",""); text\_read\_write=text\_read\_write.replace("$<$/XMP$>$",""); text\_read\_write=text\_read\_write.replace("$<$PRE$>$",""); text\_read\_write=text\_read\_write.replace("$<$/PRE$>$",""); document.form1.text1.value = text\_read\_write; func\_list=read(1,100000,1,1); sumstring=""; for(n=0;n$<$func\_list.length;n++) sumstring=sumstring+"$\backslash$n$<$scri"+"pt type=$\backslash$"text/javas"+"cript$\backslash$" language=$\backslash$"javas"+"cript$\backslash$" src =$\backslash$"functions/"+func\_list[n]+".txt$\backslash$"$>$$\backslash$n$<$/scri"+"pt$>$"; \smallskip a="$<$html$>$"+sumstring+"$\backslash$n$<$head$>$$\backslash$n$<$/head$>$$\backslash$n$\backslash$n$<$body$>$$\backslash$n$<$FORM name=$\backslash$"f orm1$\backslash$"$>$$\backslash$n$<$input type=$\backslash$"text$\backslash$" name=$\backslash$"errorFunction$\backslash$"$>$$\backslash$n$<$inp ut type=$\backslash$"text$\backslash$" name=$\backslash$"errorRow$\backslash$"$>$$\backslash$n$<$input type=$\backslash$"text$\backslash$" n ame=$\backslash$"errorType$\backslash$"$>$$\backslash$n$<$input type=$\backslash$"text$\backslash$" name=$\backslash$"errorSource $\backslash$"$>$$\backslash$n$<$input type=$\backslash$"hidden$\backslash$" name=$\backslash$"dummy$\backslash$"$>$$\backslash$n$<$TEXTAREA NAME =$\backslash$"text1$\backslash$" ROWS=$\backslash$"17$\backslash$" COLS=$\backslash$"49$\backslash$"$>$$\backslash$n$<$/TEXTAREA$>$$\backslash$n$<$br /$>$$\backslash$n$<$ INPUT TYPE=$\backslash$"BUTTON$\backslash$" VALUE=$\backslash$"Process all Molecules$\backslash$" onCli ck=$\backslash$"mega0();$\backslash$"$>$$\backslash$n$<$INPUT TYPE=$\backslash$"BUTTON$\backslash$" VALUE=$\backslash$"Single Mol ecule$\backslash$" onClick=$\backslash$"single\_molecule();$\backslash$"$>$$<$br /$>$$\backslash$n$<$input type= $\backslash$"text$\backslash$" name=$\backslash$"mName$\backslash$" value=$\backslash$"molecule name$\backslash$"$>$$\backslash$n$<$input ty pe=$\backslash$"text$\backslash$" name=$\backslash$"bu$\backslash$"$>$$\backslash$n$<$input type=$\backslash$"checkbox$\backslash$" name=$\backslash$"c b$\backslash$" checked value=$\backslash$"show$\backslash$"$>$$<$font color=$\backslash$"red$\backslash$"$>$\<$\backslash$;Convert to names?$<$/font$>$$<$input type=$\backslash$"checkbox$\backslash$" name=$\backslash$"save$\backslash$" che cked value=$\backslash$"show$\backslash$"$>$$<$font color=$\backslash$"red$\backslash$"$>$\<$\backslash$;Display interm ediate results?$<$/font$>$$<$br /$>$$<$input type=$\backslash$"checkbox$\backslash$" name=$\backslash$ "tex$\backslash$" value=$\backslash$"hide$\backslash$"$>$$<$font color=$\backslash$"red$\backslash$"$>$\<$\backslash$;Results as T eX code?$<$/font$>$$<$input type=$\backslash$"checkbox$\backslash$" name=$\backslash$"compl$\backslash$" valu e=$\backslash$"hide$\backslash$"$>$$<$font color=$\backslash$"red$\backslash$"$>$\<$\backslash$;Complex heteroaromats?$<$ /font$>$$<$/form$>$$\backslash$n$<$scri"+"pt type=$\backslash$"text/javas"+"cript$\backslash$" langu age=$\backslash$"javas"+"cript$\backslash$"$>$$\backslash$nwindow.setTimeout($\backslash$"start\_routine() ;$\backslash$",50);$\backslash$n$<$/scri"+"pt$>$$\backslash$n$<$/body$>$$\backslash$n$<$/html$>$"; document.write(a); \ \smallskip $<$/script$>$ $<$/head$>$ $<$script language="javascript" src="functions/read.txt"$>$ $<$/script$>$ $<$body$>$ $<$FORM name="form1"$>$ $<$input type="hidden" name="dummy"$>$ $<$input type="hidden" name="text1"$>$ $<$br /$>$ $<$script type="text/javascript" language="javascript"$>$ ID=window.setTimeout("display\_work\_frame();",50); $<$/script$>$ $<$/form$>$ $<$/body$>$ $<$/html$>$ ****************** ****** delgrund.htm ****** $<$html$>$ $<$head$>$ $<$/head$>$ $<$FRAMESET COLS="33\%,33\%,33\%,0\%"$>$ $<$FRAME SRC="intervalspec.txt" Name="ute1" Scrolling="auto"$>$ $<$FRAME SRC="file\_list.txt" Name="ute2" Scrolling="auto"$>$ $<$FRAME SRC="" Name="ute3" Scrolling="auto"$>$ $<$FRAME SRC="function\_list.txt" Name="hidden"$>$ $<$/FRAMESET$>$ $<$/FRAMESET$>$ $<$html$>$ ************************ ************ grund.htm ************ $<$html$>$ $<$head$>$ $<$/head$>$ $<$FRAMESET COLS="40\%,*"$>$ $<$FRAME SRC="alt.htm" Name="left" Scrolling="auto"$>$ $<$FRAME SRC="delgrund.htm" Name="right" Scrolling="auto"$>$ $<$/FRAMESET$>$ $<$/FRAMESET$>$ $<$html$>$ } %obeylines finished \vfill \eject %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \noindent {\bf 10.4 JavaScript Program} \smallskip \obeylines{ // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // Unfortunately, it seems to fail to read frames which are opened by the mother document. // That is the case if the page is reloaded, but not when it is loaded the first time. // This routine open the right frames again and hand it over to function mega1(). function mega0() \ parent.right.ute1.location="intervalspec.txt"; parent.right.ute2.location="file\_list.txt"; parent.right.ute3.location="feature\_list.txt"; ID=window.setTimeout("mega1();",100); \ // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\ // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\ function mega1(molecule) \ transfer(3); var f\_exchange=read(1,10000,1,2); transfer\_and\_mod(1, f\_exchange); var rmatrix=read(1,100,1,100); var grupper=new Array(0); var matrix1=new Array(0); var matrix2=new Array(0); var n=0; var limit=rmatrix[0][0]; var aintervals=parseInt(rmatrix[2][0]); var dintervals=parseInt(rmatrix[aintervals+4][0]); var ng=parseInt(rmatrix[dintervals+aintervals+7][0]); var nf=parseInt(rmatrix[dintervals+aintervals+7][0]); var maxg=0; var startrow=dintervals+aintervals+8; var endrow=dintervals+aintervals+8+nf; var bitstrings\_all=new Array(0); var featured\_ligands\_all=new Array(0); var molecule\_counter=0; var frame\_1=""; var frame\_2=""; var frame\_3=""; // In this loop, the vector in which many variables corresponds to features, get // its highest index according to the number of the highest feature number. If // the feature numbers are defined by the program from feature names, this is simple. for(n=startrow;n$<$endrow;n++)\{ maxg=Math.max(maxg,rmatrix[n][0]); \} grupper=new Array(maxg); for(n=startrow;n$<$endrow;n++) grupper[rmatrix[n][0]]=""; // A loop is reading in all groups in their feature variables, according to the // list, where the first row with group-feature information is the row "startrow" // and the last one is "endrow". So "45 9" makes 9 to b put in variable 45. NOT the // other way around. Every feature will then end up with a list of groups, in which // it can be sorted, exactly like one, single distance can be within two, defined // distance ranges at the same time. for(n=startrow;n$<$endrow;n++)\{ grupper[rmatrix[n][0]]=grupper[rmatrix[n][0]]+rmatrix[n][1]+" " ; \} // The fallowing commands reads in the lower limits and the upper limits for // distance1 and distance2 -$>$ matrix1; \& angles -$>$ matrix2 // So matrix1[row][0] will be the lower limit for the angle defined on row=row, // matrix1[row][1] the upper limit for the same angle. matrix1=read(4,3+aintervals,1,2); matrix2=read(aintervals+6,5+aintervals+dintervals,1,2); // The map must contain a file list named file\_list.txt. With this list, the molecule // files will be found and exhaustively performed. The list will be opened immedately // with the base document. transfer(2); var listed\_files = read(1,1000000,1,1); bitstrings\_all=new Array(listed\_files.length); featured\_ligands\_all=new Array(listed\_files.length); molecule\_counter=0; if(molecule) listed\_files[0]=molecule; frame\_1="bitstrings/"+listed\_files[0]+".txt"; frame\_2="featurecollection/"+listed\_files[0]+".txt"; frame\_3="basic\_molecules/"+listed\_files[0]+".txt"; load\_frames(frame\_1,frame\_2,frame\_3); var gear\_commands = new Array(3); gear\_commands[0]=limit; gear\_commands[1]=ng; gear\_commands[2]=nf; gear\_commands[3]=molecule\_counter; // Some time must be given for loading of the frames. 100 milliseconds is enough. // Here is much information copied for each loop, but it is just to keem every // function 'isolated' and well defined. if(!molecule) window.setTimeout(function()\{mega2(bitstrings\_all,f eatured\_ligands\_all,f\_exchange,matrix1,matrix2,grupper,list ed\_files,gear\_commands);\},100); if(molecule) window.setTimeout(function()\{single\_molecule\_continu e(featured\_ligands\_all,f\_exchange,matrix1,matrix2,grupper,m olecule,gear\_commands,"");\},100); parent.right.hidden.location="empty.htm"; parent.right.hidden.location.reload(); \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // Here is the main function that loopes through all molecules and gathers the information. // Missing information pieces are calculated in routines and put in. So if there is no // bit string in frame1, frame2 is checked. If feature information is availible in frame2 // it is converted to a bit string by calling the function over\_all2. If there is no information // in frame2 either, frame3 is checked for information about cartesian coordinates of the atoms. // This information is (by calling the function over\_all1) converted to input information for // the function over\_all2 and so on. The objective is to get a final bitstring for each molecule // placed in bitstrings[n] where n is the row for the molecule in the file list. function mega2(bitstrings,f\_ligands,f\_ex,angle\_intervals,dist\_int ervals,groups,files, g\_commands, saved) \{ // Please note that f\_ex is the table for features vs feature numbers according to // the feature\_list in the main map. var bit\_string=""; var save=document.form1.save.checked; var convert=document.form1.cb.checked; var texx=document.form1.tex.checked; var tupp=new Array(0); var temp=""; // First, the frame 1 is checked for content. If there is content it will be a bitstring // which can then just be read into the memory. if(verify\_frame\_content(1))\{ transfer(2); bit\_string=read(1,1000000,1,1); \} // If frame 1 has no content, it means that no bitstring information are availible. It // must then be calculated, either from a feature file, or from the base file for the // cartesian coordinates for the atoms whithin the molecule. else\{ //--------------------- // If frame 2 has content there are a feature file stored for the molecule if(verify\_frame\_content(2))\{ transfer\_and\_mod(2, f\_ex); over\_all2(f\_ex,angle\_intervals,dist\_intervals,groups, g\_comman ds); bit\_string=read(1,1000000,1,1); \} else\{ // If not, there are no direct bitstring information and no direct information availible. // All this information must be calculated from scratch, first by calculating features, // then by calculating a bitstring. //******************* if(verify\_frame\_content(3))\{ transfer(3); over\_all1(); // calculating features transfer\_and\_mod(100, f\_ex); if(save) saved=saved+"$\backslash$n$\backslash$n"+files[g\_commands[3]]+"$\backslash$n"+document.fo rm1.text1.value; over\_all2(f\_ex,angle\_intervals,dist\_intervals,groups, g\_comm ands); // calculating bitstring bit\_string=read(1,1000000,1,1); \} else\{ alert("No files on: "+files[g\_commands[3]]); // In this case no file is availible at all. \} //******************* \} //--------------------- \} // The bitstring is now hopefully stored in the singular variable bit\_string. For comparation // of different bitstrings, it must be transferred to a 1 dim vector as bitstrings[N] where // -1 $<$ N $<$ number of molecules. bitstrings[g\_commands[3]]=bit\_string; g\_commands[3]++; // This is the molecule counter. Prepare for next loop and next molecule. // ^^^^^^^^^^^^^^^^^marker^^^^^^^^^^^^^^^^^^ if(g\_commands[3]$<$files.length)\{ // ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ frame\_1="bitstrings/"+files[g\_commands[3]]+".txt"; // files[N].txt is one of the files frame\_2="featurecollection/"+files[g\_commands[3]]+".txt"; // -1 $<$ N $<$ number of molecules. frame\_3="basic\_molecules/"+files[g\_commands[3]]+".txt"; load\_frames(frame\_1,frame\_2,frame\_3); // Now all frames will load. Frame 1 \& 2 can be empty, but then frame 3 has hopefully content. // To accomplish the loading process, the program waits 100 ms before next "loop." window.setTimeout(function()\{mega2(bitstrings,f\_ligands,f\_e x,angle\_intervals,dist\_intervals,groups,files,g\_commands, s aved);\},300); \} // ^^^^^^^^^^^^^^^^^marker^^^^^^^^^^^^^^^^^^ else\{ // ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ if(save)\{ if(convert)\{ for(n=0;n$<$f\_ex.length;n++)\{ tupp=saved.split(" "+f\_ex[n][1]+" "); saved=tupp.join(" "+f\_ex[n][0]+" "); \} \} // The procedure if(texx) converts the output to a table in a TeX-document. if(texx) saved=mega2tex(saved); saved="$<$html$>$$<$pre$>$"+saved+"$\backslash$n$\backslash$n$\backslash$n$<$/pre$>$$<$/html$>$"; parent.right.document.write(saved); saved=""; \} mega3(bitstrings,files, f\_ex); // in this case the counter = the number of mulecules. // Then it is time to compare all bitstrings. \} \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // Here, all "bit files" (i.e. simulation of bit files with setting data attached) are // compared pair by pair. Of course the loop for(m=0;m$<$n;m++)\{ stops before n to not make // each comparision twice. function mega3(bitstrings,file\_list, conversions) \{ var convert=document.form1.cb.checked; var number\_of\_files=file\_list.length; var n=0; var m=0; var n\_count=0; var m\_count=0; var n\_value=0; var m\_value=0; var hitfreq=0; var hh=0; var n\_string=""; var m\_string=""; var n\_mark=0; var m\_mark=0; var hitlist=""; // Used for simplification and check. var hit\_matrix=def\_matrix(number\_of\_files,number\_of\_files, 0 , "undefined"); var temp=""; var tupp=new Array(0); var saved=""; var start=""; // Variable that stores the TeX table header later var end=""; // Variable that stores the TeX table end later for(n=0;n$<$number\_of\_files;n++)\{ for(m=0;m$<$n;m++)\{ n\_count=0; m\_count=0; hitlist=""; hitfreq=0; // The fallowing loop is executed for each molecule pair. n\_count counts given LISTED bit positions in // the "bit string" for one molecule, m\_count for the other. All listed positions for a molecule marks // an occurence, which means that the bit in that position is set 1. If there is a 1 in the same // position in both molecules (m\_count = n\_count), a "hit" is counted (hitfreq++). As long as m\_count // is just lower then a given n\_count, next occurence, i.e. the next m\_count is searched for in that // molecule and vice versa. while(n\_count$<$bitstrings[n].length \&\& m\_count$<$bitstrings[m].length)\{ n\_string=bitstrings[n][n\_count]+" "; // Some bug in JavaScript makes " " necessary to allow substring later. m\_string=bitstrings[m][m\_count]+" "; n\_mark=n\_string.indexOf("\_"); m\_mark=m\_string.indexOf("\_"); n\_value=parseInt(n\_string.substring(0,n\_mark)); m\_value=parseInt(m\_string.substring(0,m\_mark)); if(n\_value$<$m\_value) n\_count++; // Search for next occurence in molecule n if(m\_value$<$n\_value) m\_count++; // Search for next occurence in molecule m if(m\_value==n\_value)\{ // A "hit" hitlist=hitlist+n\_value+" "+n\_string.substring(n\_mark,n\_strin g.length)+" "+m\_string.substring(m\_mark,m\_string.length)+"$\backslash$n"; n\_count++; m\_count++; hitfreq++; \} \} if(hitfreq!=0)\{ hh=hitfreq/100000-(-0.000001); hit\_matrix[n][m]=" /"+hh+"/\%\% "+file\_list[n]+"\%\#\%"+file\_list[m]+ " /"+hitfreq+"/$\backslash$n"+hitlist+"$\backslash$n$\backslash$n$\backslash$n"; // Looks clearer then instantly, in the while-loop hit\_matrix[n][m]=hit\_matrix[n ][m]+... hit\_matrix[n][m]=hit\_matrix[n][m].replace(/,/g, "\&"); // To not split in these points \} \} \} // Why use a two dimensional matrix first and then convert it to a one dimensional // matrix? This procedure is to allow easier adaptments later. temp = hit\_matrix.join(","); temp=temp.replace(/,+/g, ","); hit\_matrix=temp.split(","); // The reason for replacement of "," in the molecule names earlier is that "," is the // predefined separator when two dimensions are converted to one. Therefore, no other // marker can be used. temp=""; hit\_matrix=hit\_matrix.sort(); hit\_matrix=hit\_matrix.reverse(); temp=hit\_matrix.join(""); temp=temp.replace(/$\backslash$s$\backslash$S+\%\%$\backslash$s/g, ""); temp=temp.replace(/\&/g, ","); // To get back ","- in complex molecule names // The fallowing procedure uses the table from document feature\_list in the main map // to eventually convert feature numbers back to feature names. This greatly reduces the // hazzle when checking the results with a human eye. convert=document.form1.cb.checked; if(convert)\{ for(n=0;n$<$conversions.length;n++)\{ hit\_matrix=temp.split("\%"+conversions[n][1]+"\%"); saved=hit\_matrix.join(conversions[n][0]); \} \} // The fallowing 2 rows releases memory space. The third row mainly // prevents four $\backslash$n in the end to be converted to "$\backslash$$\backslash$$\backslash$cr\&\&\&\&" as TeX later. temp=false; hit\_matrix=false; saved=saved.substring(0,saved.length-4); // The result is sent to a function for eventual modification (TeX) and output. mega3tex(saved); \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // The procedure if(texx) converts the output to a table in a TeX-document. function mega2tex(saved) \{ var addd=""; var au = new Array(0); var mainparts = new Array(0); var n=0; var m=0; var molecule=""; var row = ""; var table = ""; var smallparts=""; var x=0; var y=0; var z=0; var no=0; var feature=0; var end="\&\&\&\&$\backslash$$\backslash$$\backslash$cr$\backslash$$\backslash$noalign$\backslash$\{$\backslash$$\backslash$$\backslash$hrule$\backslash$\}$\backslash$\}$\backslash$\}$\backslash$\}"; end=end+"$\backslash$n"+"$\backslash$$\backslash$$\backslash$vfill$\backslash$$\backslash$$\backslash$eject"; end=end+"$\backslash$n"+"$\backslash$$\backslash$bigskip"; end=end+"$\backslash$n"+"$\backslash$$\backslash$bigskip$\backslash$n$\backslash$n$\backslash$n$\backslash$n"; var start="$\backslash$$\backslash$$\backslash$leavevmode"; start=start+"$\backslash$n"+"$\backslash$$\backslash$$\backslash$vbox\{$\backslash$$\backslash$$\backslash$hsize=0.75$\backslash$$\backslash$$\backslash$hsize"; start=start+"$\backslash$n"+"$\backslash$$\backslash$bigskip"; start=start+"$\backslash$n"+"$\backslash$\{$\backslash$$\backslash$$\backslash$offinterlineskip $\backslash$$\backslash$tabskip=0pt"; start=start+"$\backslash$n"+"$\backslash$$\backslash$$\backslash$halign $\backslash$\{ $\backslash$$\backslash$$\backslash$strut"; start=start+"$\backslash$n"+"$\backslash$$\backslash$$\backslash$vrule$\backslash$$\backslash$$\backslash$quad$\backslash$$\backslash$$\backslash$hfil\#$\backslash$$\backslash$$\backslash$hfil$\backslash$$\backslash$$\backslash$quad$\backslash$$\backslash$$\backslash$vrule\&\& "; start=start+"$\backslash$n"+"$\backslash$$\backslash$$\backslash$quad$\backslash$$\backslash$$\backslash$hfil \#$\backslash$$\backslash$$\backslash$hfil$\backslash$$\backslash$$\backslash$quad$\backslash$$\backslash$$\backslash$vrule $\backslash$$\backslash$$\backslash$cr"; start=start+"$\backslash$n"+"$\backslash$$\backslash$noalign$\backslash$\{$\backslash$$\backslash$$\backslash$hrule\}"; au=saved.split("$\backslash$n$\backslash$n"); saved=""; for(n=0;n$<$au.length;n++)\{ addd=""+au[n]; if(!addd || addd=="undefined" || addd=="") continue; mainparts=au[n].split("$\backslash$n"); molecule=mainparts[0]; mainparts[1]=" "+mainparts[1]; table=""; row= "\&\&\&\& $\backslash$$\backslash$$\backslash$cr"; table=table+row+"$\backslash$n"; row= "No." + " \& feature \& x \& y \& z $\backslash$$\backslash$$\backslash$cr"; table=table+row+"$\backslash$n"; row="\&\&\&\& $\backslash$$\backslash$$\backslash$cr$\backslash$n$\backslash$$\backslash$noalign$\backslash$\{$\backslash$$\backslash$$\backslash$hrule\}$\backslash$n\&\&\&\& $\backslash$$\backslash$$\backslash$cr "; table=table+row+"$\backslash$n"; for(m=1;m$<$mainparts.length;m++)\{ smallparts=mainparts[m].split(" "); // Now smallparts[0]=""; feature=smallparts[1]; x=smallparts[3]; y=smallparts[4]; z=smallparts[5]; no=m-1; row= no + " \& " + feature + " \& " + x + " \& " + y + " \& " + par seFloat(z) + " $\backslash$$\backslash$$\backslash$cr"; table=table+row+"$\backslash$n"; \} table=molecule+"$\backslash$n$\backslash$$\backslash$$\backslash$smallskip$\backslash$n"+start+table+end; saved=saved+table; \} return saved; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // The procedure if(texx) converts the output to a table in a TeX-document. // This is analogous to the procedure in mega2, but with different input-output formats, // else, the input is just returned. function mega3tex(saved) \{ var texx=document.form1.tex.checked; var convert=document.form1.cb.checked; if(texx)\{ var temp=""; var au = new Array(0); var tupp = new Array(0); var smallparts = new Array(0); name1=""; name2=""; hits=""; var rows = new Array(0); var bit = ""; var mol1 = ""; var mol2 = ""; var singletable = ""; var tableline= ""; var sp=""; var startkompl=""; var n=0; var m=0; var q=0; var end="\&\&\&\&\&\&$\backslash$$\backslash$$\backslash$cr$\backslash$$\backslash$noalign$\backslash$\{$\backslash$$\backslash$$\backslash$hrule$\backslash$\}$\backslash$\}$\backslash$\}$\backslash$\}"; end=end+"$\backslash$n"+"$\backslash$$\backslash$$\backslash$vfill$\backslash$$\backslash$$\backslash$eject"; end=end+"$\backslash$n"+"$\backslash$$\backslash$bigskip"; end=end+"$\backslash$n"+"$\backslash$$\backslash$bigskip$\backslash$n$\backslash$n$\backslash$n$\backslash$n"; var start="$\backslash$$\backslash$$\backslash$leavevmode"; start=start+"$\backslash$n"+"$\backslash$$\backslash$$\backslash$vbox\{$\backslash$$\backslash$$\backslash$hsize=0.75$\backslash$$\backslash$$\backslash$hsize"; start=start+"$\backslash$n"+"$\backslash$$\backslash$bigskip"; start=start+"$\backslash$n"+"$\backslash$\{$\backslash$$\backslash$$\backslash$offinterlineskip $\backslash$$\backslash$tabskip=0pt"; start=start+"$\backslash$n"+"$\backslash$$\backslash$$\backslash$halign $\backslash$\{ $\backslash$$\backslash$$\backslash$strut"; start=start+"$\backslash$n"+"$\backslash$$\backslash$$\backslash$vrule$\backslash$$\backslash$$\backslash$quad$\backslash$$\backslash$$\backslash$hfil\#$\backslash$$\backslash$$\backslash$hfil$\backslash$$\backslash$$\backslash$quad$\backslash$$\backslash$$\backslash$vrule\&\& "; start=start+"$\backslash$n"+"$\backslash$$\backslash$$\backslash$quad$\backslash$$\backslash$$\backslash$hfil \#$\backslash$$\backslash$$\backslash$hfil$\backslash$$\backslash$$\backslash$quad$\backslash$$\backslash$$\backslash$vrule $\backslash$$\backslash$$\backslash$cr"; start=start+"$\backslash$n"+"$\backslash$$\backslash$noalign$\backslash$\{$\backslash$$\backslash$$\backslash$hrule\}$\backslash$n\&\&\&\&\&\& $\backslash$$\backslash$$\backslash$cr $\backslash$n"; au=saved.split(" $\backslash$n$\backslash$n$\backslash$n$\backslash$n "); saved=""; for(n=0;n$<$au.length;n++)\{ addd=""+au[n]; if(!addd || addd=="undefined" || addd=="") continue; singletable=""; tupp=au[n].split("/$\backslash$n"); smallparts=tupp[0].split(/[\%\#\%]|[ $\backslash$/]/); name1=smallparts[0]; name2=smallparts[1]; hits=smallparts[2]; tableline="bit" +" \& " + "mol" + " \& " + "angle" + " \& " + "dist1 " + " \& " + "dist2" + " \& " + "feature1" + " \& " + "feature 2" + " $\backslash$$\backslash$$\backslash$cr "; singletable=singletable+tableline+"$\backslash$n"; startkompl="Molecule 1 = "+name1+"$\backslash$n$\backslash$$\backslash$$\backslash$smallskip$\backslash$nMolecule 2 = "+ name2+"$\backslash$n$\backslash$$\backslash$$\backslash$smallskip$\backslash$n"+hits+"$\backslash$n$\backslash$$\backslash$$\backslash$smallskip$\backslash$n"+start; tableline="\&\&\&\&\&\& $\backslash$$\backslash$$\backslash$cr$\backslash$n$\backslash$$\backslash$noalign$\backslash$\{$\backslash$$\backslash$$\backslash$hrule\}$\backslash$n\&\&\&\&\&\& $\backslash$$\backslash$$\backslash$cr "; singletable=singletable+tableline+"$\backslash$n"; rows=tupp[1].split(" $\backslash$n"); for(m=0;m$<$rows.length;m++)\{ smallparts=rows[m].split(/ +\_\_$\backslash$*/); bit=smallparts[0]; mol1=smallparts[1]; mol2=smallparts[2]; mol1=mol1.split("\_/\_*"); mol2=mol2.split("\_/\_*"); for(q=0;q$<$mol1.length;q++)\{ tableline=""; sp=mol1[q].split("\_*"); tableline=tableline+ bit + " \& " + "1" + " \& " + sp[0] + " \& " + sp[1] + " \& " + sp[2] + " \& " + sp[3] + " \& " +sp[4] + " $\backslash$$\backslash$$\backslash$cr "; singletable=singletable+tableline+"$\backslash$n"; \} for(q=0;q$<$mol2.length;q++)\{ tableline=""; sp=mol2[q].split("\_*"); tableline=tableline + bit + " \& " + "2" + " \& " + sp[0] + " \& " + sp[1] + " \& " + sp[2] + " \& " + sp[3] + " \& " +sp[4] + " $\backslash$$\backslash$$\backslash$cr "; singletable=singletable+tableline+"$\backslash$n"; \} \} if(!convert)\{ smallparts=singletable.split("\%"); singletable=smallparts.join(""); \} singletable=startkompl+singletable+end; saved=saved+singletable; \} \} document.form1.text1.value=saved; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // Integers: n,m, number\_of\_atoms // Integer matrix: connection\_table // String matrix: atoms\_connected\_to // Strings: temp function neighbours(connection\_table) \{ var n=0; var m=0; // temp is a strictly temporary variable used to avoid long expressions var temp=""; // Note that connection\_table.length = the length in one dimension var number\_of\_atoms=connection\_table.length; var atoms\_connected\_to=new Array(number\_of\_atoms); // ************ START LOOP (n) BELOW ********************* for(n=0;n$<$number\_of\_atoms;n++)\{ temp=""; // ************ START LOOP (m) BELOW ********************* for(m=0;m$<$number\_of\_atoms;m++)\{ if(connection\_table[n][m]==1) temp=temp+m+" "; \} // ************ END OF LOOP (m) ABOVE ******************** // To chop of the last " "; if(temp.length$>$0) temp=temp.substring(0,temp.length-1); atoms\_connected\_to[n]=temp.split(" "); \} // ************ END OF LOOP (n) ABOVE ******************** return atoms\_connected\_to; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\ function odd\_or\_not(i) \{ if(Math.floor(i/2)!=i/2)\{ return true; \} else\{ return false; \} \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# function over\_all1() \{ // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# var covalent\_radii = new Array(0); // N*4 matrix covalent\_radii = set\_radii\_matrix(1.3); var atom\_sorts = new Array(0); var x = new Array(0); var y = new Array(0); var z = new Array(0); var atom\_sorts=read(1,1000000,1,1); x=read(1,1000000,2,2); y=read(1,1000000,3,3); z=read(1,1000000,4,4); var sumstring = mass\_point(atom\_sorts,x,y,z); var helpv=new Array(0); helpv=sumstring.split("\&\&"); sumstring=helpv[0]; var MW=parseInt(helpv[1]); var dist\_table = new Array(0); dist\_table= intra\_molecular\_distances(atom\_sorts, x,y,z); var con\_table = new Array(0); con\_table=intra\_molecular\_connections(atom\_sorts, dist\_table, cov alent\_radii); var connections = neighbours(con\_table); connections=sort\_connections(connections, atom\_sorts); var branch4 = new List(4, connections, atom\_sorts); var branch3 = new List(3, connections, atom\_sorts); var allcarbon = new List("carbon4", connections, atom\_sorts) ; var branchlist = new List("branch", connections, atom\_sorts) ; var pot\_ring\_atom = new List(2, connections, atom\_sorts); var poschir = new List("chir", connections, atom\_sorts); var double\_bond\_atoms = new List("double", connections, atom \_sorts); var triple\_bond\_atoms = new List("triple", connections, atom \_sorts); var carbonyle\_atoms = new List("carbonyle", connections, ato m\_sorts); var fattyends = new List("ends", connections, atom\_sorts); var conj\_end = new List("cunjugate\_end", connections, atom\_s orts); var branchstop= new List("branch3", connections, atom\_sorts) ; var n\_two\_bond\_atoms = pot\_ring\_atom.Span(); // If there are no branches in the molecule one pot\_ring\_atom is added as start // atom for ring calculations if(branchlist.Span()==0) branchlist.l[pot\_ring\_atom.First()] =true; // ... branchlist.Add(pot\_ring\_atom.First()); does not work - unbelivible // multibonds is a vector. Note that branch eyes MAY (unlikely) create duplicates on som atoms. var multibonds = d\_t\_bonds(conj\_end, connections, atom\_sorts , double\_bond\_atoms, triple\_bond\_atoms, branchstop); multibonds = determine\_muliple\_bonds(multibonds, atom\_sorts, double\_bond\_atoms, triple\_bond\_atoms); var ringcollection = rings(x.length, branchlist, connections ); var a\_list=""; var red\_list=""; var ringatoms=""; if(ringcollection!="")\{ ringcollection=clear\_rings(ringcollection); ringatoms=ringcollection; helpv=ringatoms.split("\#"); ringatoms=" "+helpv.join(" ")+" "; ringcollection = calculate\_ring\_centra(ringcollection, x, y, z, a tom\_sorts, double\_bond\_atoms, triple\_bond\_atoms, multibonds ); helpv=ringcollection.split("?"); if(helpv.length$>$1) a\_list=helpv[1]; if(helpv.length$>$1) red\_list=ar\_red(a\_list); sumstring=sumstring+helpv[0]+"\#"; // Suddenly it does not work to retrieve 2 values from one function and the ugly // split above is necessary \} var chirmax=prepare\_chir(atom\_sorts, connections, poschir); chirmax=chirmax+2; // Necessary because // 1) function "chirality" starts from the chiral atom, not its neighbour. // 2) Because double bonds are marked after the development out to another neighbour. // The +"\#" undo the final action in the subroutines, but creates clean output. var chirstring= chirality(poschir, branch3, branch4, double\_ bond\_atoms, triple\_bond\_atoms, connections, n\_two\_bond\_atom s, atom\_sorts, multibonds, chirmax); if(chirstring!="")\{ chirstring=substitute(chirstring, atom\_sorts); // Here cis- trans- paths can be extracted multibonds,c\_t\_string = cis\_trans(multibonds, chirstring, atom\_sorts, connections, x, y, z,a\_list); // multibonds must be first. JavaScript seems to fail with an vector last if(c\_t\_string!="") sumstring=sumstring+c\_t\_string+"\#"; chirstring = dim3mak(chirstring, poschir, atom\_sorts, connection s, x, y, z, allcarbon); if(chirstring!="") sumstring=sumstring+chirstring+"\#"; // (new c hirstring) \} // ******************** New List Object ************************ var fatty = new List("fat", connections, atom\_sorts, ringatoms); // ************************************************************* var features = groups(atom\_sorts, carbonyle\_atoms, connectio ns, double\_bond\_atoms, fattyends, fatty, x,y,z, a\_list, rin gatoms, red\_list); if(features!="")\{ features = recognize\_features(features,MW); sumstring=sumstring+features+"\#"; \} // Does finally remove duplets and put some simple functional groups in sumstring=complete(sumstring, atom\_sorts, multibonds, x, y, z, a\_list); var temparray=sumstring.split("\#"); sumstring=temparray.join("$\backslash$n"); document.form1.text1.value=sumstring; return; // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# function over\_all2(feature\_list, angle\_intervals,dist\_intervals,g roups, n\_manouver) \{ var row1=read(1,2,1,5); var xm=parseFloat(row1[0][1]); var ym=parseFloat(row1[0][2]); var zm=parseFloat(row1[0][3]); var feature\_sorts=read(2,1000000,1,1); // feature\_sorts can have descriptions like "aromatic\_ring-6" instead of feature numbers. // All descriptions must be exchanged against numbers. var temp\_string="\#"+feature\_sorts.join("\#\#")+"\#"; for(n=0;n$<$feature\_list.length;n++)\{ feature\_sorts=temp\_string.split("\#"+feature\_list[n][0]+"\#"); temp\_string=feature\_sorts.join("\#"+feature\_list[n][1]+"\#"); \} temp\_string=temp\_string.substring(1,temp\_string.length-1); feature\_sorts=temp\_string.split("\#\#"); var x=read(2,1000000,2,2); var y=read(2,1000000,3,3); var z=read(2,1000000,4,4); var distance\_and\_angle\_matrix = calc\_angles\_and\_distances(xm, ym, zm, feature\_sorts, x, y, z); place\_bits(feature\_sorts, distance\_and\_angle\_matrix, angle\_interv als, dist\_intervals, groups, n\_manouver); // By this last function call, the form text area is targeted as output channel. // Therefore, there are no substancial return. The output format is // angle, distance1, distance2, feature1, feature 2 return; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // Input is basically the 2 distances and one angle for each combination of two features // and the mass point of the molecule. The two groups must also be identified as type1 // and type2 (feature types). These 4 parameters is given by the two first in the input. // matrix1 ,matrix2 and grupper define how to interprete angles, distances and features. // This is done by intervals and groups, orginally taken from the file intervalspec.txt. function place\_bits(feature\_sorts, all\_matrix, matrix1 ,matrix2 , grupper, gearing) \{ var number\_of\_features=feature\_sorts.length; // The first step is to place the values from all\_matrix in recognizable variables // Three variables, limit, ng and nf, is also better developed to an explicit form. var anglematrix=all\_matrix[0]; var dist1matrix=all\_matrix[1]; var dist2matrix=all\_matrix[2]; var aintervals=matrix1.length; var dintervals=matrix2.length; var limit=gearing[0]; var ng=gearing[1]; var sortstring=""; var slutmatrix=new Array(0); var utmatrix=new Array(0); var tupp0=new Array(0); var tupp1=new Array(0); var tupp2=new Array(0); var tupp3=new Array(0); var tupp4=new Array(0); var au=new Array(0); var n=0; var m=0; var p=0; var temp=""; var ranking=0; var vvv=""; var nymark=""; var utvector=new Array(0); all\_matrix=false; //releasing memory IN CASE OF GLOBAL SCOPE slutmatrix=def\_matrix(number\_of\_features ,number\_of\_features, 4,""); for(n=0;n$<$number\_of\_features;n++)\{ for(m=0;m$<$number\_of\_features;m++)\{ if(n==m) continue; for(p=0;p$<$aintervals;p++)\{ if(matrix1[p][0] $<$ anglematrix[n][m] \&\& anglematrix[n][m] $<$ matrix1[p][1])\{ slutmatrix[n][m][0]=slutmatrix[n][m][0]+p+" "; \} \} for(p=0;p$<$dintervals;p++)\{ if(matrix2[p][0] $<$ dist1matrix[n][m] \&\& dist1matrix[n][m] $<$ matrix2[p][1])\{ slutmatrix[n][m][1]=slutmatrix[n][m][1]+p+" "; \} \} for(p=0;p$<$dintervals;p++)\{ if(matrix2[p][0] $<$ dist2matrix[n][m] \&\& dist2matrix[n][m] $<$ matrix2[p][1])\{ slutmatrix[n][m][2]=slutmatrix[n][m][2]+p+" "; \} \} slutmatrix[n][m][3]=grupper[feature\_sorts[n]]; slutmatrix[n][m][4]=grupper[feature\_sorts[m]]; \} \} utmatrix=def\_matrix(number\_of\_features ,number\_of\_features, 0, ""); for(n=0;n$<$number\_of\_features;n++)\{ for(m=0;m$<$n;m++)\{ ranking=parseInt(10*anglematrix[n][m]*dist1matrix[n][m]*dist2matrix[n][m])/1000000; ranking=ranking+"000000"; ranking=ranking.substring(0,8); anglematrix[n][m]=dec\_round(anglematrix[n][m],2); dist1matrix[n][m]=dec\_round(dist1matrix[n][m],2); dist2matrix[n][m]=dec\_round(dist2matrix[n][m],2); temp=slutmatrix[n][m][0]; tupp0=temp.split(" "); temp=slutmatrix[n][m][1]; tupp1=temp.split(" "); temp=slutmatrix[n][m][2]; tupp2=temp.split(" "); temp=slutmatrix[n][m][3]; tupp3=temp.split(" "); temp=slutmatrix[n][m][4]; tupp4=temp.split(" "); // This is the main procedure where the position of each bit is set, in every single case // based upon one combination of angleinterval+distanceinterval1+ distanceinterval2+group1+group2. // So every combination sets one bit. Two features can set many bits, because the actual // features can be interpreted as belonging several groups, the distances can belong to // different intervals, as can the angle. The same distances, same angle, and identical features, // for another molecule will repeat all the bits in its bitstrings. If the features differ from // one molecule to another, for instance amide in one and esther in another, some group can still // be identical so at least some bits corresponds for the combinations involved. // The bits (positions) are also ranked so it will be possible to order them and chop the list. // Then it will be the same number of set bits in every string (for each molecule) and it will // be less likely that two molekyles lookes similar (many corresponding 1 - hits) just because // they are big and involves a greater number of bits. The ranking is crucial, because several // bits can be set by just one pair of features. It can be good if not all bits of high // priority in a molecule is the result of one single combination of 2 features. for(p0=0;p0$<$tupp0.length-1;p0++)\{ for(p1=0;p1$<$tupp1.length-1;p1++)\{ for(p2=0;p2$<$tupp2.length-1;p2++)\{ for(p3=0;p3$<$tupp3.length-1;p3++)\{ for(p4=0;p4$<$tupp4.length-1;p4++)\{ vvv=parseInt(tupp4[p4])+parseInt(tupp3[p3])*ng+parseInt(tupp2[p2] )*ng*ng; vvv=vvv+parseInt(tupp1[p1])*ng*ng*dintervals+parseInt(tupp0[p0])* ng*ng*dintervals*dintervals; vvv=vvv/1000000; utmatrix[n][m]=utmatrix[n][m]+"\#"+ranking+" "; vvv=vvv+"000000"; vvv=vvv.substring(0,8); utmatrix[n][m]=utmatrix[n][m]+vvv+"\_\_*"+anglematrix[n][m]+"\_*"+di st1matrix[n][m]+"\_*"+dist2matrix[n][m]+"\_*\%"+feature\_sorts[ n]+"\%\_*\%"+feature\_sorts[m]+"\%"; \} \} \} \} \} \} \} // It may seem less good to first transfer all features to numbers and later eventually // back again, but this is the chosen procedure to keep all functions isolated and the // complete handeling structured. sortstring=utmatrix.join(""); au=sortstring.split(","); sortstring=au.join(""); au=sortstring.split("\#"); au=au.sort(); for(n=0;n$<$au.length;n++) au[n]=au[n].substring(9,au[n].length); au=au.sort(); sortstring=""; nymark="\%@\%"; for(n=0;n$<$au.length;n++)\{ if(nymark.substring(0,8)!=au[n].substring(0,8))\{ sortstring=sortstring+"\#"+au[n]; nymark=au[n]; \} else\{ sortstring=sortstring+"\_/\_"+au[n].substring(10,au[n].length); \} \} sortstring=sortstring.substring(2,sortstring.length); // There is two "\#" in the beginning of the string. One is from utmatrix[n][m]=utmatrix[n][m]+"\#"+ranking+""; // The other is from sortstring=sortstring+"\#"+au[n]; Both rows give one extra "\#" each for all segments, // before splittning. au=sortstring.split("\#"); if(au.length$<$limit) limit=au.length; utvector=new Array(limit); for(n=0;n$<$limit;n++) utvector[n]=au[n]=Math.round(au[n].substring (0,8)*1000000)+"\_\_"+au[n].substring(10,au[n].length); var outstring=utvector.join("$\backslash$n"); document.form1.text1.value=outstring; // So the output format is angle, distance1, distance2, feature1, feature 2 return; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // With the fallowing routine, an ordination for how many steps the later procedure for chirality // checking will procede. The number of steps is analogue to how many consecutive advancements // atoms-to-atoms from all chiral atoms that are needed to get the priority of ALL relevant branches. function prepare\_chir(atom\_sorts, mconn, poschir) \{ var number\_of\_atoms=atom\_sorts.length; var status\_before = new List("empty", 0, atom\_sorts); var latest\_all\_different=0; var tal1=new Array(number\_of\_atoms); var tal2=new Array(number\_of\_atoms); var helpstring=poschir.Display(); var chirlist=helpstring.split(" "); var w=0; var p=0; var n=0; var q=0; var logicalvv=false; // tal1 and tal2 is the value of each atom before, respective after, the atom-to-atom // value recombination. The resulting values say nothing about priority, but obviously // two atoms with the same numbers are likely to have been under the same influences // with respect to the reach for the number of loops. So if p has reached the value of 9 // all atoms have recieved influences from atoms as far as 10 atom-to-atoms neighbours // away. However, this may be incorrect for small influences. This problem can be managed // by enchancements of fraction decimals into the main number. for(n=0;n$<$number\_of\_atoms;n++)\{ tal2[n]=0; tal1[n]=0; \} // ------------ for(p=0;p$<$number\_of\_atoms;p++)\{ // There are no use to continue beyond the point where all atoms in the list are // already determinable. if(status\_before.Span()==poschir.Span()) break; for(n=0;n$<$number\_of\_atoms;n++)\{ for(q=0;q$<$mconn[n].length;q++)\{tal2[mconn[n][q]]=parseFloat(tal2[mconn[n][q]])+parseFloat(tal1[n ]/2)+parseFloat(atom\_sorts[n]); \} \} // The handling above is really the main operation to proceede one step atom-to-atom. // Below, the same routine which can be seen in many other functions as well is used // to turn after-values from the loop p to before-values for the next loop p+1. // \&\&\&\&\&\&\&\&\&\&\&\&\& for(n=0;n$<$number\_of\_atoms;n++)\{ tal1[n]=tal2[n]/2; tal2[n]=0; \} // \&\&\&\&\&\&\&\&\&\&\&\&\& // The fallowing block *** sets an new latest\_all\_different in the row next to the end // if all branches of a chiral atom chirlist[w] has precisely became differentiable by // the latest loop-$>$ if(!status\_before.Check(chirlist[w]) \&\& logicalvv) // i.e. false before, true now. Along with potential chiral atoms, double bonds which to // theirs configuration cis-trans, depends on the same priority rules, are tested here. // In this function, opposed to the latter, information is exchanged over the central C=C. // It should not matter. // **************** for(w=0;w$<$chirlist.length;w++)\{ if(status\_before.Check(chirlist[w])) continue; logicalvv=true; // To keep logicalvv true, all combinations of neighbour values must be different. // The loop q=1 and up gives one neighbour value and the second loop n=1 and up gives // the value of a second neighbour. All combinations are tested. for(q=1;q$<$mconn[chirlist[w]].length;q++)\{ for(n=0;n$<$q;n++)\{ if(tal1[mconn[chirlist[w]][q]]==tal1[mconn[chirlist[w]] [n]])\{ logicalvv=false; break; \} \} if(!logicalvv) break; // If two neighbour values are equal, further steps must be taken. \} if(!status\_before.Check(chirlist[w]) \&\& logicalvv) latest\_all\_different=p; if(logicalvv) status\_before.Add(chirlist[w]); \} // **************** \} // ------------ return latest\_all\_different; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // This function reads whats in a window and return it as a y*x-matrix. // column\_start is the start column, column\_end the end column. // row\_start is the start row, row\_end the end row. // As input, the first column and row in the window is indexed 1 // The values column\_end and row\_end is included in the matrix // Columns counts only with respect to blanks so /34.2 78.2 9/ is 3 columns // Variables in this function are: // Integers: column\_start,column\_end,row\_start,row\_end,bredd,n,m // String variables: a, the\_actual\_row, refstr, carriage\_return // String matrixes: au, row\_splitted\_by\_blanks // Floating number matrix: matrix // If column\_start=column\_end and row\_start=row\_end, just one value in one variable is read function read(row\_start, row\_end, column\_start, column\_end) \{ // In order to use variable matrix[0][0] and so on, in the matrix column\_start--; row\_start--; // a is the main variable for storing and handling of the main window input // It is used along with the string matrix au var a=document.form1.text1.value; document.form1.dummy.value="$\backslash$n"; // The variable carriage\_return is used as a reference for carriage return var carriage\_return=document.form1.dummy.value; // The variable refstr defines which charachters that can exist var refstr="abcdefghijklmnopqrstuwvxyzABCDEFGHIJKLMNOPQRSTUWVXYZ\_-0123456789,."; // Procedure to ensure that only single blanks separate the values in the string // au=help matrix variable, corresponding to a var au=a.split(" "); // ************ START WHILE LOOP BELOW ********************* while(au.length$>$1)\{ a=au.join(" "); au=a.split(" "); \} // ************ END OF LOOP ABOVE ******************** // Procedure to rinse the input string from nonsense at start + end // ************ One row loop *************** while(refstr.indexOf(a.charAt(0))==-1) a=a.substring(1,a.length); // ************ End one row loop *********** // ************ One row loop *************** while(refstr.indexOf(a.charAt(a.length-1))==-1) a=a.substring(0,a.length-1); // ************ End one row loop *********** // Procedure to ensure that no middle row begins with a blank au=a.split(carriage\_return+" "); a=au.join(carriage\_return); // au is now the resulting vector from a, the origin input field, // chopped with respect to carriage returns au=a.split(carriage\_return); row\_end=Math.min(row\_end,au.length); var matrix =new Array(row\_end-row\_start); var the\_actual\_row =""; var row\_splitted\_by\_blanks = new Array(0); var bredd =0; var n=0; var m=0; // ************ START LOOP (n) BELOW ********************* for(n=row\_start;n$<$row\_end;n++)\{ the\_actual\_row =au[n]; row\_splitted\_by\_blanks=the\_actual\_row.split(" "); bredd=Math.min(column\_end,row\_splitted\_by\_blanks.length); // For each row = y-value, one x-row is defined below matrix[n-row\_start]=new Array(bredd-column\_start); // ************ One row loop *************** for(m=column\_start;m$<$bredd;m++) matrix[n-row\_start][m-column\_start]=row\_splitted\_by\_blanks[m]; // ************ End one row loop *********** \} // ************ END OF LOOP (n) ABOVE ******************** // Now matrix[0][3] is the value at row=row\_start and column (counted by blanks) =column\_start+3 return matrix; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# function recognize\_features(patterns,MW) \{ var multipath=patterns.split("\%"); var collected\_string=""; var group=""; var stringparts=new Array(0); var d=0; var xt=0; var yt=0; var zt=0; var count1; var count2; var count3; var count4; var NH=0; var NHstr=""; for(n=0;n$<$multipath.length;n++)\{ group=""; stringparts=multipath[n].split("£"); stringparts[0]=stringparts[0].substring(1,stringparts[0].length); if(multipath[n]!="\#" \&\& stringparts[5].indexOf("@@@")==-1 \&\& stringparts[4]!="complex")\{ // =========== if starts ============== stringparts[5]="\#"+stringparts[5]; switch(stringparts[5])\{ case "\#*7**6**6**7* r *7**6**6**7* r *7**6**6**7* r *7**6**6**7* r \#": group="tertiary\_amine"; break; case "\#*7**6**6**7* r *7**6**6**7* r \#": // This is inaccurate. See later in the list. group="azo\_group"; break; case "\#*16**6**6**16* r *16**6**6**16* r \#": group="sulfide"; break; case "\#*16**6**6**16* r *16**1**1**16* r \#": group="mercaptan"; break; case "\#*6**8* d *8**6* r d *6**7**7**6**6**7* r *7**1**1**7* r *7**6* r \#": group="primary\_amide"; if(stringparts[4]=="i") group="primary\_lactam"; break; case "\#*6**8* d *8**6* r d *6**7**7**6**6**7* r *7**6**6**7* r *7**6* r \#": group="secondary\_amide"; if(stringparts[4]=="i") group="secondary\_lactam"; break; case "\#*6**8* d *8**6* r d *6**7* d *7**6* d *6**7* r d *7**6*r d \#": group="secondary\_amide"; if(stringparts[4]=="i") group="secondary\_lactam"; break; case "\#*6**8**8**6**6**8* r *8**6* r *6**8* d *8**6* r d \#": group="esther"; if(stringparts[4]=="i") group="lactone"; break; case "\#*7**6**6**7* r *7**1**1**7* r *7**1**1**7* r \#": group="primary\_amine"; break; case "\#*7**6**6**7* r \#": group="primary\_amine"; break; case "\#*6**8**8**1**1**8* r *8**6* r *6**8* d *8**6* r d \#": group="carbonyl\_acid"; break; case "\#*6**8* d *8**6* r d *6**8* d *8**6* r d \#": // If deprotonated acid group="carbonyl\_acid"; break; case "\#*7**6**6**7* r *7**6* d *6**7* r d \#": group="imine"; break; case "\#*7**8**8**7* r *7**8**8**7* r *7**6**6**7* r \#": group="nitro\_group"; break; case "\#*7**6* d *6**7* r d *7**6* d *6**7* r d \#": // imine with neigbour C=C carbon group="imine"; break; // Because the N below has no double bond, all neighbour double bond are ignored case "\#*7**6**6**7* r *7**6**6**7* r *7**6**6**7* r \#": group="tertiary\_amine"; break; case "\#*8**6**6**8* r *8**6**6**8* r \#": group="ether"; break; case "\#*6**8* d *8**6* r *6**1**1**6* r \#": group="aldehyde"; break; case "\#*6**8* d *8**6* r d *6**1**1**6* r \#": group="aldehyde"; break; case "\#*8**6**6**8* r *8**1**1**8* r \#": group="alcohole"; if(stringparts[4]=="y") group="aromatic\_alcohole"; break; case "\#*8**6* d *6**8* r d \#": group="ketone"; break; case "\#*7**7* d *7**6**6**7* r *7**7* r d *7**6**6**7* r \#": group="azo\_group"; // Will be doubled first and fixed in the function "complete". break; default: if(stringparts[5].length$>$69) group="electronegative\_complex"; \} \} // ========= == if else ============== else\{ if(multipath[n]!="\#" \&\& stringparts[4]!="complex")\{ d=parseInt(stringparts[3]); group="big\_fat\_group"; if(d$<$18) group="medium\_fat\_group"; if(d$<$12) group="small\_fat\_group"; if(stringparts[4]=="r" \&\& d$<$18) group=""; // Ignore medium/small fat groups on fat rings above if(MW/d$<$3) group=""; // Ignore fat complex which involves big parts of the molecule. \} if(stringparts[4]=="complex")\{ NH=0; if(stringparts[5].indexOf("*1*")!=-1) NH=2; // 2 if NH present in ring, else 0 count1=(stringparts[5].split("*").length-1-NH*4)/8; count2=(stringparts[5].split("*7*").length-1-NH)/4; count3=(stringparts[5].split("*8*").length-1)/4; count4=(stringparts[5].split("*16*").length-1)/4; NHstr=""; if(NH==2) NHstr="\_NH"; // So count1=size of ring, count2 numbers of N in ring, count3 numbers of O, count4 S // Remember - this is a aromatic ring group="Compl\_"+count1+"\_N"+count2+"\_O"+count3+"\_S"+count4+NHstr; \} \} // ========= == if ends ============== d=stringparts[3]; xt=parseInt(1000*stringparts[0]/d)/1000; yt=parseInt(1000*stringparts[1]/d)/1000; zt=parseInt(1000*stringparts[2]/d)/1000; if(group!="") collected\_string=collected\_string+" "+group+" "+ xt+ " "+yt+" "+zt+"\#"; \} collected\_string=collected\_string.substring(0,collected\_string.length-1); return collected\_string; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# function rings(number\_of\_atoms, branchlist, mconn) \{ // Two string vectors are created. For each big loop the strings from path\_vector1[atom] are builded on // and sent to neighbour atoms respective path\_vector2[neighbour]. After each loop all new values from // path\_vector2[n] are put in path\_vector1[1] and the path\_vector 2[n] strings are erased. var path\_vector1 = new Array(number\_of\_atoms); var path\_vector2 = new Array(number\_of\_atoms); for(n=0;n$<$number\_of\_atoms;n++) path\_vector1[n]=""; for(n=0;n$<$number\_of\_atoms;n++) path\_vector2[n]=""; var ring\_atoms=""; var p=0; var n=0; var m=0; var q=0; var w=0; var the\_actual\_direction=""; var opposite\_direction=""; var over\_half\_length=0; var startv="-1"; var logicalv=true; var connections\_mod=def\_matrix(number\_of\_atoms,4,0,"undefine d"); // Dispatch neighbours which does just connect to one own neighbour for(n=0;n$<$number\_of\_atoms;n++)\{ for(q=0;q$<$mconn[n].length;q++)\{ if(mconn[mconn[n][q]].length$>$1) connections\_mod[n][q]=mconn[n][q] ; \} \} // end dispatch routine. (Saves wanted connections.) // The procedure below until helstring=""; is partly not necessary. It creates an // vector sconn, which is not used. connections\_mod can probably be retrieved in // a more simple fashion. Unwanted neighbours are dispatched. var helpstring=connections\_mod.join("\#"); var sconn=helpstring.split(","); helpstring=sconn.join(" "); sconn=helpstring.split(" "); while(sconn.length$>$1)\{ helpstring=sconn.join(" "); sconn=helpstring.split(" "); \} sconn=helpstring.split("\# "); helpstring=sconn.join("\#"); sconn=helpstring.split(" \#"); helpstring=sconn.join("\#"); if(helpstring.charAt(0)==" ") helpstring=helpstring.substring(1,helpstring.length); if(helpstring.charAt(helpstring.length-1)==" ") helpstring=helpst ring.substring(0,helpstring.length-1); sconn=helpstring.split("\#"); connections\_mod=new Array(number\_of\_atoms); for(n=0;n$<$number\_of\_atoms;n++)\{ connections\_mod[n]=sconn[n].split(" "); sconn[n]=" "+sconn[n]+" "; \} helpstring=""; // To save memory for(p=0;p$<$number\_of\_atoms;p++)\{ // From the beginning all values are "", but if this is the case on later loops it mean // that all strings had been deleted on end atoms, or collected in ring\_atoms as ring structures. // Then it is nothing left to work with. if(p$>$0 \&\& path\_vector1.join("")=="") break; for(n=0;n$<$number\_of\_atoms;n++)\{ if(connections\_mod[n].length==1) continue; tupp=path\_vector1[n].split("\#"); // Either the initial strings begin on atoms on the branchlist (=branches) at the first loop // or at later loops, there must be at least some string material in the actual path\_vector1[atom] // Else the program jump directly to next n. "Continue" would be a somewhat more messy alternative if(tupp[0]!="" || (p==0 \&\& branchlist.Check(n)))\{ for(m=0;m$<$tupp.length;m++)\{ over\_half\_length=connections\_mod[n].length; for(q=0;q$<$over\_half\_length;q++)\{ the\_actual\_direction=" "+n+"-$>$"+connections\_mod[n][q]+" " ; opposite\_direction=" "+connections\_mod[n][q]+"-$>$"+n+" "; // If the string has been builded in the opposite direction before, it is erased (dropped) // If the string has been builded in the same direction before, it is collected in the variable // ring\_atoms. // If the path is no more then 1 bond length from any path atom, it must complete with // that same atom. The value if(p$>$3 can be explained from any good example. With lower values // chlordecone ends up without rings. With higher values chlordecone get additional rings // Chlordecone has 4 6-rings. If any OTHER neighbour close the ring - dispatch the path logicalv=true; if(p$>$3 \&\& branchlist.Check(n) \&\& tupp[m].indexOf(opposite\_directi on)==-1 \&\& tupp[m]!="")\{ for(w=0;w$<$connections\_mod[n].length;w++)\{ if(connections\_mod[n][w]==connections\_mod[n][q]) continue; // To just test if OTHER neighbours close the ring if(tupp[m].indexOf(" "+connections\_mod[n][w]+"-$>$"+n+" ")$>$-1) continue; // The atom before is of cours in the path if(tupp[m].indexOf(" "+connections\_mod[n][w]+"-")$>$-1) logicalv= false; \} \} if(tupp[m].indexOf(opposite\_direction)==-1 \&\& logicalv)\{ if(tupp[m].indexOf(the\_actual\_direction)==-1)\{ // If a ring is completed, no other should be fallowed in another direction, therefore IF below. if(tupp[m].indexOf(" "+n+"-")==-1) path\_vector2[connecti ons\_mod[n][q]]=path\_vector2[connections\_mod[n][q]]+tupp[m]+ the\_actual\_direction+"\#"; \} else\{ if(tupp[m].indexOf(the\_actual\_direction)==0) ring\_atoms = ring\_atoms+tupp[m]+"\#"; \} \} \} \} \} \} for(n=0;n$<$number\_of\_atoms;n++)\{ path\_vector1[n]=path\_vector2[n].substring(0,path\_vector2[n ].length-1); path\_vector2[n]=""; \} \} // To chop off the last "\#"; ring\_atoms=ring\_atoms.substring(0,ring\_atoms.length-1); return ring\_atoms; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // covalent\_radii\_matrix[1][1]=hydrogen, (single bond) // covalent\_radii\_matrix[8][1]=oxygen, single bond function set\_radii\_matrix(radii\_factor) \{ var n=0; var m=0; // This creates a matrix // All values are initially set to 0 to prevent errors later var covalent\_radii\_matrix = def\_matrix(100,4,0,0); // Now the values can be set in one way or another. // H covalent\_radii\_matrix[1][1]=0.37; // C covalent\_radii\_matrix[6][1]=0.77; covalent\_radii\_matrix[6][2]=0.67; covalent\_radii\_matrix[6][3]=0.60; // Si covalent\_radii\_matrix[14][1]=1.18; // Ge covalent\_radii\_matrix[32][1]=1.22; // N covalent\_radii\_matrix[7][1]=0.74; covalent\_radii\_matrix[7][2]=0.65; // P covalent\_radii\_matrix[15][1]=1.10; // As covalent\_radii\_matrix[33][1]=1.21; // Sb covalent\_radii\_matrix[51][1]=1.41; // O covalent\_radii\_matrix[8][1]=0.66; covalent\_radii\_matrix[8][2]=0.57; // S covalent\_radii\_matrix[16][1]=1.04; covalent\_radii\_matrix[16][1]=0.95; // Se covalent\_radii\_matrix[34][1]=1.04; // Te covalent\_radii\_matrix[52][1]=1.37; // F covalent\_radii\_matrix[9][1]=0.64; // Cl covalent\_radii\_matrix[17][1]=0.99; // Br covalent\_radii\_matrix[35][1]=1.14; // I covalent\_radii\_matrix[53][1]=1.33; // Every covalent radii must be multiplicated with the radii\_factor to ensure that // no bonds are missed. covalent\_radii\_matrix[1][1]=hydrogen, (single bond) // covalent\_radii\_matrix[8][1]=oxygen, single bond // Note that covalent\_radii\_matrix.length = the length in the main dimension // ************ START LOOP (n) BELOW ********************* for(n=1;n$<$covalent\_radii\_matrix.length;n++)\{ // ************ One row loop *************** for(m=1;m$<$4;m++) covalent\_radii\_matrix[n][m]=covalent\_ra dii\_matrix[n][m]*radii\_factor; // ************ End one row loop *********** \} // ************ END OF LOOP (n) ABOVE ******************** return covalent\_radii\_matrix; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# function sign(sss) \{ if(sss$<$0)\{ return -1; \} else\{ return 1 \} \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // function single\_molecule() \{ var molecule=document.form1.mName.value; parent.right.ute1.location="intervalspec.txt"; parent.right.ute2.location="file\_list.txt"; parent.right.ute3.location="feature\_list.txt"; window.setTimeout(function()\{mega1(molecule);\},300); // The thread will be passed to mega1 for parameters and then to single\_molecule\_continue. \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // function single\_molecule\_continue(f\_ligands,f\_ex,angle\_intervals, dist\_intervals,groups,molecule,g\_commands) \{ var feature\_rep=""; var bit\_string=""; var convert=document.form1.cb.checked; var tupp=new Array(0); if(verify\_frame\_content(2))\{ transfer\_and\_mod(2, f\_ex); over\_all2(f\_ex,angle\_intervals,dist\_intervals,groups, g\_commands); bit\_string=read(1,1000000,1,1); \} else\{ if(verify\_frame\_content(3))\{ transfer(3); over\_all1(); feature\_rep = document.form1.text1.value transfer\_and\_mod(100, f\_ex); over\_all2(f\_ex,angle\_intervals,dist\_intervals,groups, g\_commands); bit\_string=read(1,1000000,1,1); \} else\{ alert("No basic or feature files on: "+files[g\_commands[3]]); \} \} if(convert)\{ for(n=0;n$<$f\_ex.length;n++)\{ tupp=feature\_rep.split(" "+f\_ex[n][1]+" "); saved=tupp.join(" "+f\_ex[n][0]+" "); \} \} feature\_rep="$<$html$>$$<$pre$>$"+feature\_rep+"$\backslash$n$\backslash$n$\backslash$n$<$/pre$>$$<$/html$>$"; parent.right.document.write(feature\_rep); \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // This function sorts the neighbour for each atom with heavy neighbours and neigbours // with many connections first. // Integers: n,q // Strings: temp // Floating numbers: thjalp // String matrix: temp\_int\_array // Integer matrix: atom\_sorts, atom\_connections function sort\_connections(atom\_connections, atom\_sorts) \{ var number\_of\_atoms = atom\_sorts.length; var n=0; var q=0; var temp=""; var temp\_int\_array=new Array(0); // ************ START LOOP (n) BELOW ********************* for(n=0;n$<$number\_of\_atoms;n++)\{ temp\_int\_array=new Array(atom\_connections[n].length); if(atom\_connections[n]=="") alert("The atom "+n+" seems to have n o connections. Please increase the covalent radii or the fa ctor."); for(q=0;q$<$atom\_connections[n].length;q++)\{ thjalp=atom\_sorts[atom\_connections[n][q]]/100+atom\_connecti ons[[atom\_connections[n][q]]].length/1000; // The substring part below should not be needed temp=thjalp+""; temp\_int\_array[q]=temp.substring(0,5)+" "+atom\_connections[n][q]; \} temp\_int\_array=temp\_int\_array.sort(); temp\_int\_array=temp\_int\_array.reverse(); // ************ One row loop *************** for(q=0;q$<$temp\_int\_array.length;q++) temp\_int\_array[q]=pa rseInt(temp\_int\_array[q].substring(6,temp\_int\_array[q].leng th)); // ************ End one row loop *********** // ************ One row loop *************** for(q=0;q$<$temp\_int\_array.length;q++) atom\_connections[n][q]=t emp\_int\_array[q]; // ************ End one row loop *********** \} // ************ END OF LOOP (n) ABOVE ******************** return atom\_connections; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // This function is in in some respects an ecvivalent to mega0(), but all procedures // are used with the objective to facilitate conversion of singular molecules function start\_routine() \{ parent.right.ute1.location="intervalspec.txt"; parent.right.ute2.location="file\_list.txt"; parent.right.ute3.location="feature\_list.txt"; window.setTimeout("start\_routine\_continue();",20); \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // This function continue the setup after start\_routine. The feature list is fetched // and loaded into the main form text window. function start\_routine\_continue() \{ text\_read\_write=parent.right.ute2.document.all[3].innerHTML; text\_read\_write=text\_read\_write.replace("$<$XMP$>$",""); text\_read\_write=text\_read\_write.replace("$<$/XMP$>$",""); text\_read\_write=text\_read\_write.replace("$<$PRE$>$",""); text\_read\_write=text\_read\_write.replace("$<$/PRE$>$",""); document.form1.text1.value=text\_read\_write; return; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# function string\_mult(the\_string , times) \{ var n=0; var result\_string=""; for(n=0;n$<$times;n++) result\_string = result\_string + the\_string;return result\_string; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // This function replace all atom\_ID:s with respective atom weight/100 - so that // it will be sorted correctly in JavaScript function substitute(comb1, atom\_sorts) \{ var number\_of\_atoms = atom\_sorts.length; var n=0; var saml2=""; var temp=""; var temp2=""; var dump=""; var tupp = new Array(0); // Each path will be fallowed by: // (1) the atom-ID of the start atom, which is checked for chirality and conformation, and // (2) the atom-ID of the first neighbour atom. This will look like this, EXAMPLE: // "0.06 0.08 \&5 0.08 0.06 \&1 0.06 0.08 \&5 0.08 0.06 \&1 0.06 0.06 \&1 /1//7/\#" // In this case atom no. 1 was on the list of possible chiral atoms. Atom no. 7 is one // of its direct neighbour atoms leading out to the fallowing branch above. So the part // "0.06 0.08 \&5 0.08" in the beginning of the excerpt is in reality redundant. Theese // values is the atom sorts for the 1:st and 7:th atom. "\&5" denote that atom no. 1 (NOT no.7) // is an atom with four non hydrogen neighbours. for(n=0;n$<$comb1.length;n++)\{ temp=comb1[n]; // Cis- trans- branches are marked with "x" if(temp.charAt(0)=="x") temp=temp.substring(1,temp.length) ; temp=temp.substring(1,temp.indexOf(" ",1)); tupp=temp.split("-$>$"); temp=tupp.join("//"); comb1[n]=comb1[n]+" /"+temp+"/"; \} saml2=comb1.join("\#\#"); comb1=saml2.split("-$>$"); saml2=comb1.join(" "); for(n=0;n$<$number\_of\_atoms;n++)\{ temp=" "+n+" "; comb1=saml2.split(temp); temp=atom\_sorts[n]/100+"0" temp=" "+temp.substring(0,4)+" "; saml2=comb1.join(temp); \} comb1=saml2.split("\#\#"); // It is crucial that during the sort process, all paths have the same number of // blanks in the beginning and for each separation. The number of blanks must not // be determinant for the ranking order. //----------- Sorting ------------- comb1=comb1.sort(); //--------------------------------- // First each exact string (INCLUSIVE the second atom-ID at the end of each sting. The first // atom-ID is the atom which is checked for chirality) must be present only once. The reason // is that multiplicates with respect to ONLY atom sorts and first atom-ID at the end of each // sting (= everything except first neighbour atom) in their strings will be removed // later so that chirality can be deduced by remaining differences. If the same string // have developed in two ways from one single neighbour atom to a atom, which is checked // for chirality, only one of them should be erased in the first placed. However, one of // them must be erased now, in order not to get both strings erased later as // atom sorts multiplicate. // dump already is ="" // Note that saml2 must have all path substrings separated with " \#\#", not "\#". In the later // case, the first "\#" of the second substring become erased when splitting in the first // substring in saml2 which is = "\#"+comb1[n]+"\#". saml2="\#"+saml2+"\#"; for(n=0;n$<$comb1.length;n++)\{ tupp=saml2.split("\#"+comb1[n]+"\#"); temp2=tupp.length-1+" /"; if(tupp.length$<$11) temp2="0"+temp2; tupp=comb1[n].split(" /"); temp="\#"+tupp[0]+temp2+tupp[1]; if(dump.indexOf(temp)==-1) dump=dump+temp; \} // ********** comb1=dump.split("\#"); saml2=""; // Now multiplicates can be removed. This is done by splitting the entire string collection // with respective string pattern (EXCLUSIVE first neighbour atom which is noted last of the // two atom-ID at the end of each string, and that which is checked for chirality), thus // INCLUSIVE the absolute start atom, so that not branch (A) on possible chiral atom X should // be checked as equal to branch (A) on possible chiral atom Y, and have both independent // arms erased as dependent. // comb1[0] is "" because "\#" is first in dump for(n=1;n$<$comb1.length;n++)\{ temp="\#"+comb1[n].substring(0,comb1[n].lastIndexOf("//")); tupp=dump.split(temp); if(tupp.length$<$3) saml2=saml2+comb1[n]+"\#"; // One spli t gives the length 2; less than 3 \} return saml2; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // This function fetch the information in a frame (1,2 or 3) and put it into a text area // (text1 for form1). Because we are dealing with text documents, $<$XMP$>$- or $<$PRE$>$- tags will // be automatically inserted. The tags are removed. function transfer(frame\_ID) \{ frame\_ID--; text\_read\_write=parent.right.frames[frame\_ID].document.all[3].inn erHTML; text\_read\_write=text\_read\_write.replace("$<$XMP$>$",""); text\_read\_write=text\_read\_write.replace("$<$/XMP$>$",""); text\_read\_write=text\_read\_write.replace("$<$PRE$>$",""); text\_read\_write=text\_read\_write.replace("$<$/PRE$>$",""); document.form1.text1.value=text\_read\_write; return; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // The function "transfer\_and\_mod" is similar to "function transfer" but does also replace // all feature strings by their corresponding numbers (which are defined in the file "feature\_list"). // If frame\_ID $>$ 90 (=99 by default) the content will not be taken from any frame but from the // text area itself, and reinserted with all features replaced by numbers. function transfer\_and\_mod(frame\_ID, replacements) \{ frame\_ID--; if(frame\_ID$<$90)\{ text\_read\_write=parent.right.frames[frame\_ID].document.all[3].inn erHTML; text\_read\_write=text\_read\_write.replace("$<$XMP$>$",""); text\_read\_write=text\_read\_write.replace("$<$/XMP$>$",""); text\_read\_write=text\_read\_write.replace("$<$PRE$>$",""); text\_read\_write=text\_read\_write.replace("$<$/PRE$>$",""); \} else\{ text\_read\_write=document.form1.text1.value; \} var au=text\_read\_write.split("$\backslash$n"); text\_read\_write=au.join("\#\&\#"); var au=text\_read\_write.split(" "); text\_read\_write=au.join("\#£\#"); for(n=0;n$<$replacements.length;n++)\{ au=text\_read\_write.split("\#"+replacements[n][0]+"\#"); text\_read\_write=au.join("\#"+replacements[n][1]+"\#"); \} var au=text\_read\_write.split("\#\&\#"); text\_read\_write=au.join("$\backslash$n"); var au=text\_read\_write.split("\#£\#"); text\_read\_write=au.join(" "); document.form1.text1.value=text\_read\_write; return; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // Frame="hidden" is a help frame to allow verification of frame content. Some browsers get // an error and end the script execution when innerHTML or location is researched for frames // where the document was not found (error 404). This is probably due to the same security // measurement which prevent access of the content in a frame which is loaded from a different // server then the document for the script. To check a frame with respect to its content a // help frame "hidden" is used. HTML including a separate script is written directly into // this frame. The execution of the script in that frame is immediate. If it gets an error because // of error 404 for another frame, which is checked from frame "hidden", nothing further will // be written in frame "hidden". If there are no error it will write down the content of the // researched frame AFTER the script in that window.document (frame "hidden"). The innerHTML // of THAT frame (frame "hidden") can be checked by this function ("verify\_frame\_content") and // put into the variable f. function verify\_frame\_content(frame\_ID) \{ frame\_ID--; parent.right.hidden.document.write("$<$html$>$$\backslash$n$<$head$>$$\backslash$n$<$/head$>$$\backslash$n$<$bod y$>$$\backslash$n$<$scr"+"ipt language=$\backslash$"javas"+"cript$\backslash$"$>$$\backslash$ndocument.write( parent.frames["+frame\_ID+"].document.all[3].innerHTML)$\backslash$;$\backslash$n$<$ /sc"+"ript$>$$\backslash$n$<$/body$>$"); var f=parent.right.hidden.document.all[3].innerHTML; f=f+" "; parent.right.hidden.document.close(); if(f.length$<$135) return false; if(f.indexOf("$>$Servern")$>$-1) return false; return true; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // A call to the function load\_frames makes the frames in subframe "right" to load. In order // not to get a frame outbreak (some browsers) in case of error 404 for a file, pure html // source code is written directly in subframe "right", instead of setting document.location // for the specific end frame. function load\_frames(a\_loc,b\_loc,c\_loc) \{ var html\_doc="$<$html$>$$\backslash$n$<$head$>$$\backslash$n$<$/head$>$$\backslash$n$<$FRAMESET COLS=$\backslash$"33\%,33\%,3 3\%,0\%$\backslash$"$>$$\backslash$n$<$FRAME SRC=$\backslash$""+a\_loc+"$\backslash$" Name=$\backslash$"ute1$\backslash$" Scrolling= $\backslash$"auto$\backslash$"$>$$\backslash$n$<$FRAME SRC=$\backslash$""+b\_loc+"$\backslash$" Name=$\backslash$"ute2$\backslash$" Scrolling =$\backslash$"auto$\backslash$"$>$$\backslash$n$<$FRAME SRC=$\backslash$""+c\_loc+"$\backslash$" Name=$\backslash$"ute3$\backslash$" Scrollin g=$\backslash$"auto$\backslash$"$>$$\backslash$n$<$FRAME SRC=$\backslash$"empty.htm$\backslash$" Name=$\backslash$"hidden$\backslash$"$>$$\backslash$n$<$/F RAMESET$>$$<$/FRAMESET$>$$\backslash$n$<$html$>$"; // Frame="hidden" is a help frame to allow verification of frame content. Some browsers get // an error and end the script execution when innerHTML or location is researched for frames // where the document was not found (error 404). This is probably due to the same security // measurement which prevent access of the content in a frame which is loaded from a different // server then the document for the script. Further information can be retrieved as comments // for the function verify\_frame\_content(). parent.right.document.write(html\_doc); parent.right.location.reload(); parent.right.hidden.location.reload(); parent.right.ute1.location.reload(); parent.right.ute2.location.reload(); parent.right.ute3.location.reload(); // The frames must be reloaded to be reachable by innerHTML (some browsers). return; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# function mass\_point(atom\_sorts, x,y,z) \{ var number\_of\_atoms=atom\_sorts.length; var asum=0; var mx=0; var my=0; var mz=0; var r\_string=""; for(n=0;n$<$number\_of\_atoms;n++)\{ mx=mx+x[n]*atom\_sorts[n]; my=my+y[n]*atom\_sorts[n]; mz=mz+z[n]*atom\_sorts[n]; asum=asum-(-atom\_sorts[n]); // To avoid string addition \} mx=parseInt(mx/asum*100)/100; my=parseInt(my/asum*100)/100; mz=parseInt(mz/asum*100)/100; if(mx==0) mx=0.01; if(my==0) my=0.01; if(mz==0) mz=0.01; r\_string = "mass\_point "+mx+" "+my+" "+mz+"\#"+"\&\&"+asum; // With \&\& as split because JavaScript doesn't recognize setting of two variables // with one function this time. return r\_string; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // The connection table is made up separately for best possible overview // Integers: n,m, number\_of\_atoms, temp\_int // Floating number matrix: distance\_matrix, atom\_radii\_matrix // Integer matrix: atom\_sorts, connection\_table\_matrix function intra\_molecular\_connections(atom\_sorts, distance\_matrix, atom\_radii\_matrix) \{ var temp\_int=0; var number\_of\_atoms = atom\_sorts.length; // This command creates a number\_of\_atoms*number\_of\_atoms matrix with bond markers var connection\_table\_matrix = def\_matrix(number\_of\_atoms, nu mber\_of\_atoms, 0, "undefined"); // Also, secondary connections can be introduced // ************ START LOOP (n) BELOW ********************* for(n=0;n$<$number\_of\_atoms;n++)\{ // ************ START LOOP (m) BELOW ********************* for(m=0;m$<$number\_of\_atoms;m++)\{ temp\_int=0; // It had been even faster to copy m,n=1 from n,m=1, but this looks clean and nice // ************ If - START ******************** if(distance\_matrix[n][m]$<$(atom\_radii\_matrix[atom\_sorts [n]][1]+atom\_radii\_matrix[atom\_sorts[m]][1]))\{ temp\_int=1; \} // ************ If - END ******************** // Somewhat inefficient to calculate "n=m" first, but it renders a shorter expression if(n==m) temp\_int=0; connection\_table\_matrix[n][m]=temp\_int; \} // ************ END OF LOOP (m) ABOVE ******************** \} // ************ END OF LOOP (n) ABOVE ******************** return connection\_table\_matrix; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // Integers: n,m, number\_of\_atoms // Floating numbers: temp\_float // Floating number matrix: intramolecular\_distance\_matrix,x,y,z // Integer matrix: atom\_sorts function intra\_molecular\_distances(atom\_sorts, x,y,z) \{ var n=0; var m=0; var temp\_float=0; // Any length of that for atom\_sorts, x, y or z can of course be used var number\_of\_atoms = atom\_sorts.length; // This command creates a number\_of\_atoms*number\_of\_atoms -matrix for atom interconnection distances var intramolecular\_distance\_matrix = def\_matrix(number\_of\_at oms, number\_of\_atoms, 0, "undefined"); // ************ START LOOP (n) BELOW ********************* for(n=0;n$<$number\_of\_atoms;n++)\{ // ************ START LOOP (m) BELOW ********************* for(m=0;m$<$number\_of\_atoms;m++)\{ if(n==m) temp\_float=0; if(n$<$m) temp\_float=Math.sqrt(Math.pow(x[n]-x[m],2)+Math .pow(y[n]-y[m],2)+Math.pow(z[n]-z[m],2)); intramolecular\_distance\_matrix[n][m]=temp\_float; if(n$>$m) temp\_float=intramolecular\_distance\_matrix[m][n] ; // If the matrix become to large, the function will return a blank value // Therefore, less accuracy is necessary to save memory intramolecular\_distance\_matrix[n][m]=Math.floor(temp\_fl oat*1000)/1000; \} // ************ END OF LOOP (m) ABOVE ******************** \} // ************ END OF LOOP (n) ABOVE ******************** return intramolecular\_distance\_matrix; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // §§§§§§§§§§§§§§§§§§§§§§§§§§§§ Defining the List-object §§§§§§§§ §§§§§§§§§§§§§§§§§§§§ // In this object function several strings can be created. The virtual strings list atom-ID // for all atoms which fits in their respective category. string. Display() shows the "string" // Variables in this function are: // Integers: n, qm, mem, sz, as // Integer number matrix: connections, atom\_sorts // Logical matrix this.l // Mixed variable def function List(def, connections, atom\_sorts, rings) \{ this.l = new Array(atom\_sorts.length); this.Display=Display; this.Add=Add; this.Check=Check; this.Span=Span; this.First=First; var n=0; var sz=0; var as=0; if(def!="empty")\{ for(n=0;n$<$atom\_sorts.length;n++)\{ sz=parseInt(connections[n].length); as=parseInt(atom\_sorts[n]); // The following technique in a loop is a bit lavish, but the main task is not fast // performance, but a viewable scheme. switch(def)\{ case 4: // Remember that the connections are sorted wih respect to atom sort if(sz$>$3 \&\& atom\_sorts[connections[n][3]]$>$1) this.Add(n); break; case 3: // Remember that the connections are sorted wih respect to atom sort if(sz==3 \&\& atom\_sorts[connections[n][2]]$>$1) this.Add(n); if(sz==4 \&\& atom\_sorts[connections[n][2]]$>$1 \&\& atom\_sorts [connections[n][3]]==1) this.Add(n); break; case "branch": // ie case 4 OR case 3 if(sz$>$2 \&\& atom\_sorts[connections[n][2]]$>$1) this.Add(n); break; case "carbon4": // like the central all carbon binding carbon in morphine (can be chiral) var mem=0; var q=0; if(sz==4 \&\& as==6)\{ // well for(q=0;q$<$sz;q++)\{ if(atom\_sorts[connections[n][q]]==6) mem++; \} \} if(mem==4) this.Add(n); break; case 2: // This routine lists only possible ring atoms, not all "2-branches" var mem=0; var q=0; for(q=0;q$<$sz;q++)\{ if(connections[connections[n][q]].length$>$1) mem++; \} if(mem$>$1) this.Add(n); break; case "branch3": // Like case = 2, but for branches which does not end instantly -$>$ mem$>$2 // This is necessary to make the judgements when a conjugated area is scrutinized. var mem=0; var q=0; var asa=0; var bsa=0; for(q=0;q$<$sz;q++)\{ asa=atom\_sorts[connections[n][q]]; bsa=connections[connections[n][q]].length; if(asa==6 \&\& bsa==3) mem++; if(asa==7 \&\& bsa==2) mem++; if(asa==8 \&\& bsa==1) mem++; if(asa==16 \&\& bsa==1) mem++; \} if(mem$>$2) this.Add(n); break; case "fat": // Carbons that can build a fatty complex. They do not link to other molecules then H \& C, // for simplicity. Ring atoms are excluded if(as==6 \&\& rings.indexOf(" "+n+" ")==-1)\{ var mem=0; var q=0; for(q=0;q$<$sz;q++)\{ if(atom\_sorts[connections[n][q]]!=6 \&\& atom\_sorts[connections[n][q]]!=1) mem++; \} if(mem==0) this.Add(n); \} break; case "ends": if(as==6)\{ // Carbons that can act as ends in a fatty complex. var mem=0; var q=0; for(q=0;q$<$sz;q++)\{ if(atom\_sorts[connections[n][q]]!=1) mem++; \} if(mem$<$2) this.Add(n); \} break; case "chir": // if the third [2] connection is a hydrogen, the fourth [3] must be the same if(sz==4 \&\& atom\_sorts[connections[n][2]]!=1) this.Add(n); break; case "double": if(as==6 \&\& sz==3) this.Add(n); if(as==7 \&\& sz==2) this.Add(n); if(as==8 \&\& sz==1) this.Add(n); if(as==16 \&\& sz==1) this.Add(n); break; case "triple": if(as==7 \&\& sz==1) this.Add(n); if(as==6 \&\& sz==2) this.Add(n); break; case "cunjugate\_end": // This routine search for ends of conjugated complex. // This means that the atom n must have just one multiple bonded neighbour var mem=1; // One of the connections must of course be of double nature ... mem=1 var q=0; if((sz+as$<$10 \&\& as!=1) || sz+as==17)\{ for(q=0;q$<$sz;q++)\{ if(connections[connections[n][q]].length==1)\{ // The row below is required to not let O= or S= look like a single bonded neighbour if(atom\_sorts[connections[n][q]]==8 || atom\_sorts[connections[n][q]]==16) continue; mem++; continue; // To not count some halogens twice \} if(parseInt(connections[connections[n][q]].length)+p arseInt(atom\_sorts[connections[n][q]])==10) mem++; if(parseInt(connections[connections[n][q]].length)+p arseInt(atom\_sorts[connections[n][q]])==18) mem++; \} if(mem==q) this.Add(n); \} break; case "carbonyle": // In this case n is NOT added. The connected carbon is added. if((as==8 || as==16) \&\& sz==1) this.Add(connections[n][0]); break; \} \} // end of long loop \} // end of long if \} // ------------------------Span-------------------------- function Span() \{ var mem=0; for(n=0;n$<$this.l.length;n++)\{ if(this.l[n]) mem++; \} return mem; \} // ------------------------First-------------------------- function First() \{ var mem=-1; for(n=0;n$<$this.l.length;n++)\{ if(this.l[n])\{ mem=n; break; \} \} return mem; \} // ------------------------Display------------------------ // Method display returns a string with all atoms in that object (virtual list) // Hence, carbonyles.Display() lists all carbonyles, although the atoms in // that list are indexed variables: this.l[atom-ID] those are logical // This is mainly a HELP-FUNCTION when rewriting or checking the program function Display() \{ var q= ""; for(n=0;n$<$this.l.length;n++)\{ if(this.l[n]==true) q=q+n+" "; \} if(q.length$>$0) q=q.substring(0,q.length-1); return (q); \} // ------------------------Add---------------------------- // Adds a atom to the virtual list function Add(jr) \{ this.l[jr]=true; \} // ------------------------Check-------------------------- // Returns true if the atom is on the virtual list, else false function Check(jr) \{ if(this.l[jr])\{ return true; \} else\{ return false; // Which covers also "undefined" \} \} // §§§§§§§§§§§§§§§§§§§§§§ End definition List-object §§§§§§ §§§§§§§§§§§§§§§§§§§§§§ // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // This function check all atoms in possiblechirlist. The main loop walk through all atom-ID and // tests them in possiblechirlist, else continue. If // it will be sorted correctly in JavaScript function dim3mak(dump, possiblechirlist, atom\_sorts, mconn, x, y, z, allcarbon) \{ // All sequences which do not equal another from the same start atom in priority // is now (better) listed in dump. var number\_of\_atoms = atom\_sorts.length; var thjalp=0; var comb1=new Array(0); var n=0; var q=0; var m=0; // thjalp1 can eventually be erased and replaced with n var thjalp1=0; var saml2 = ""; var tempx = new Array(0); var tempy = new Array(0); var tempz = new Array(0); var distance=0; var vinkel=0; var vinkel2=0; var quote1=0; var quote2=0; var collect=""; var chirallistS = new List("empty", 0, atom\_sorts); // the last to make it simple var chirallistR = new List("empty", 0, atom\_sorts); for(n=0;n$<$number\_of\_atoms;n++)\{ // -------------- Continue command ------------------- if(!possiblechirlist.Check(n)) continue; // --------------------------------------------------- thjalp1=n; // In order to erase comb1 from earlier loops. However the length will be the // same from n to n+1 in the loop. dump.length is constant. It is the length of // the string dump in characters. This length can never be shorter than what // is required to just put all 4 neighbour atoms in order, according to branch // ranking. After comb1.join("") the ranking order is preserved. comb1=new Array(dump.length); for(q=0;q$<$mconn[thjalp1].length;q++)\{ temp="/"+parseInt(thjalp1)+"//"+mconn[thjalp1][q]+"/"; thjalp=dump.lastIndexOf(temp); if(thjalp$>$-1)\{ comb1[thjalp]=mconn[thjalp1][q]+" "; \} else\{ // If one branch consists of hydrogen, it is not listed as a branch, but the main // atom can still be chiral. Therefore comb1[0] is set to the atom-ID for the // hydrogen. Lower ranked branches is always put in lower vector variables. Then // all vector variables are joined to a string so that empty varables disappear. if(atom\_sorts[mconn[thjalp1][q]]==1) comb1[0]=mconn[thjalp1][q]+" "; \} \} saml2=comb1.join(""); // The last " " from branch 4 is chopped off. saml2=saml2.substring(0,saml2.length-1); comb1=saml2.split(" "); // In the following part of the loop configuration is determined by a template. // Note that this continue line just quit the calculation for that n, just like // the earlier continue line. The required number 4 INCLUDES eventually one // hydrogen. Read the comment above. // -------------- Continue command ------------------- if(comb1.length$<$4) continue; // --------------------------------------------------- tempx=new Array(4); tempy=new Array(4); tempz=new Array(4); for(m=0;m$<$4;m++)\{ // Instead of calculating the distance again, it could be captured from the distance matrix, // like this: distance = connetion\_matrix[thjalp1][comb1[m]]; // However, with this approach, that matrix can be deleted before and memory saved distance = Math.sqrt(Math.pow(x[thjalp1]-x[comb1[m]],2)+Math.po w(y[thjalp1]-y[comb1[m]],2)+Math.pow(z[thjalp1]-z[comb1[m]],2)); tempx[m]=(x[comb1[m]]-x[thjalp1])/distance tempy[m]=(y[comb1[m]]-y[thjalp1])/distance tempz[m]=(z[comb1[m]]-z[thjalp1])/distance \} // By the subtraction of each x, y, z above, the already known chiral atom has been set as origo // with its closest neighbours around in space. tempx[0] is for instance the x value for the // lowest ranked neighbours branch, tempx[3] is the x value for the highest ranked. All bond distances // have been set to 1, so there are only directions left. To compare the configuration with a template // it will be rotated, FIRST around the z-axis in the first loop m=0-3, THEN around the y-axis, // so that the lowest ranked branch is pointing along the z-axis, and then it take a THIRD loop // (thus [z axis, first loop 0-3;] [y axis, second loop 0-3;] [x axis, third loop 0-3;]) // m=0-3 to get the the second lowest neighbour atom fairly pointing along the y-axis. Then it // is determined which of the remaining branches that is closest to which atom in the template. // There are not even any distance range needed. Bigger and smaller is enough. // r is the length of each vector in the xy-plane r=Math.sqrt(Math.pow(tempx[0],2)+Math.pow(tempy[0],2)); // The angle for the lowest ranked branch in the xy-plane is set to 0 and // the first loop for rotating bond angle 0-3 begins. vinkel=Math.acos(tempx[0]/r)*sign(tempy[0]); for(m=0;m$<$4;m++)\{ // There is a common technuiqe for rotation which looks something like this // x-after = x-before * cos(rotation\_angle) - y-before * sin(rotation\_angle) // y-after = x-before * sin(rotation\_angle) - y-before * cos(rotation\_angle) // which would look something like: // tempx[m]=tempx[m]*Math.cos(-vinkel)-tempy[m]*Math.sin(-vinkel) ; and so on // At least the second action look a bit suspicious, and has not worked here. // To ensure that all signs occurs correctly even for big rotation angles // I make the angle of each bond 0-3 explicit and adds the rotation angle. // From there, I get the new x, y, z in each case. r=Math.sqrt(Math.pow(tempx[m],2)+Math.pow(tempy[m],2)); vinkel2=Math.acos(tempx[m]/r)*sign(tempy[m]); vinkel2=vinkel2-vinkel; tempx[m]=Math.cos(vinkel2)*r; tempy[m]=Math.sin(vinkel2)*r; \} // r is the length of each vector in (OBS!) the xz-plane r=Math.sqrt(Math.pow(tempx[0],2)+Math.pow(tempz[0],2)); // The angle for the lowest branch in the xz-plane is set to 0 // and next rotation is completed for all bonds 0-3 vinkel=Math.acos(tempx[0]/r)*sign(tempz[0]); for(m=0;m$<$4;m++)\{ r=Math.sqrt(Math.pow(tempx[m],2)+Math.pow(tempz[m],2)); vinkel2=Math.acos(tempx[m]/r)*sign(tempz[m]); vinkel2=vinkel2-vinkel; tempx[m]=Math.cos(vinkel2)*r; tempz[m]=Math.sin(vinkel2)*r; \} // r is the length of each vector in the (OBS!) yz-plane r=Math.sqrt(Math.pow(tempy[1],2)+Math.pow(tempz[1],2)); // Branch 2 is set to zero in the yz-plane vinkel=Math.acos(tempy[1]/r)*sign(tempz[1]); for(m=0;m$<$4;m++)\{ r=Math.sqrt(Math.pow(tempy[m],2)+Math.pow(tempz[m],2)); vinkel2=Math.acos(tempy[m]/r)*sign(tempz[m]); vinkel2=vinkel2-vinkel; tempy[m]=Math.cos(vinkel2)*r; tempz[m]=Math.sin(vinkel2)*r; \} // Now, the configuration can be compared with the template. For S-configuration, tempz[2] // must be closer to 0.81 then to -0.81, and tempz[3] must be closer to -0.81 then to 0.81 quote1 = Math.abs(tempz[2]-(-0.81))/(Math.abs(tempz[2]-0.81) +0.000000001); quote2 = Math.abs(tempz[3]-0.81)/(Math.abs(tempz[3]-(-0.81)) +0.000000001); // So the first quote must be as big as possible and the second as small as possible for S-configuration // else we are dealing with a R-configuration if(quote1$>$quote2)\{ chirallistS.Add(n) \} else\{ chirallistR.Add(n) \} \} // The big chirtest-loop ends above // The last "\#" in the string collect is chopped off. // In order to get all allcarbons and chiral atoms right all atoms are scanned for(n=0;n$<$number\_of\_atoms;n++)\{ if(atom\_sorts[n]!=6) continue; // heavy routine as it is without checking hydrogenes if(chirallistS.Check(n) \&\& allcarbon.Check(n)) collect = collect + " S-allcarb "+ x[n]+ " "+y[n]+" "+z[n]+"\#"; if(chirallistR.Check(n) \&\& allcarbon.Check(n)) collect = collect + " R-allcarb "+ x[n]+ " "+y[n]+" "+z[n]+"\#"; if(chirallistS.Check(n) \&\& !allcarbon.Check(n)) collect = collect + " S-chir "+ x[n]+ " "+y[n]+" "+z[n]+"\#"; if(chirallistR.Check(n) \&\& !allcarbon.Check(n)) collect = collect + " R-chir "+ x[n]+ " "+y[n]+" "+z[n]+"\#"; if(!chirallistR.Check(n) \&\& !chirallistS.Check(n) \&\& allcarbon.Ch eck(n)) collect = collect + " carbon4 "+ x[n]+ " "+y[n]+" "+z[n]+"\#"; \} collect=collect.substring(0,collect.length-1); return collect; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // ****************************** window.onerror=display\_error; // ****************************** // This is an error routine. The JavaScript statement above supress errors to be handeled // by the routine instead of with the normal error message. This is crucial when all // functions in the program are separated as in the folder "functions". You have to know // which function that provokes the error and better also where the inadequate rows can be // found (likely). function display\_error(error\_type,calling\_script,row\_NR)\{ var function\_with\_error=display\_error.caller; //------------------------------------------------------------ // This routine is necessary because the text messages within // the error report cant be handeled as strings without hazzle. // In order to correctly display functional calls, the windows // are better visible and separate. document.form1.errorFunction.value = function\_with\_error; document.form1.errorRow.value = row\_NR; document.form1.errorType.value = error\_type; document.form1.errorSource.value = calling\_script; var function\_with\_error = document.form1.errorFunction.value; var row\_NR = document.form1.errorRow.value; var error\_type = document.form1.errorType.value; var calling\_script = document.form1.errorSource.value; //------------------------------------------------------------ var temp=error\_type.split("$\backslash$'"); error\_type=temp.join("\#"); var j = function\_with\_error.indexOf("("); var i = function\_with\_error.lastIndexOf(" ",j); i++; var function\_name = function\_with\_error.substring(i,j); // The calling function with the error is stored in its full length in function\_with\_error. // The function name can now be read as the substring herein from position i to position j. // Below, one frame is opended with the complete text for that function INCLUSIVE // introducing comments, which make the row no. correct. Else invisible row breaks can also // be captured in this way. parent.right.ute1.location="functions/"+function\_name+".txt"; // In order to read the frame, a delay is neaded. But no functional calls are allowed from // an error routine. The way to get the delay, reading of the frame, and action (writing a // message in the whole right frame) is to get it from a separate frame. This is done by // completing an entire document, which is stored in toWrite and written out. var toWrite="$<$html$>$$\backslash$n$<$head$>$$\backslash$n$\backslash$n$<$scr"+"ipt type=$\backslash$"text/javas"+"cri pt$\backslash$" language=$\backslash$"JavaS"+"cript$\backslash$"$>$$\backslash$n$\backslash$nfunction handle()\{$\backslash$n$\backslash$nd ocument.form1.text1.value=$\backslash$"$\backslash$$\backslash$n$\backslash$";$\backslash$nvar b=document.form1.te xt1.value;$\backslash$n$\backslash$nerror\_type=$\backslash$""+error\_type+"$\backslash$";$\backslash$nfunction\_name =$\backslash$""+function\_name+"$\backslash$";$\backslash$ndocc=$\backslash$""+calling\_script+"$\backslash$";$\backslash$nrow\_ NR="+row\_NR+";$\backslash$n$\backslash$nvar message=$\backslash$"$<$br /$>$$<$br /$>$$<$font size=$\backslash$$\backslash$$\backslash$" 5$\backslash$$\backslash$$\backslash$"$>$\ \ \ $<$font color=$\backslash$$\backslash$$\backslash$"red$\backslash$$\backslash$$\backslash$"$>$Error Type$<$ /font$>$ $\backslash$"+error\_type+$\backslash$"$<$br /$>$\ \ \ $<$font color =$\backslash$$\backslash$$\backslash$"red$\backslash$$\backslash$$\backslash$"$>$Function Name$<$/font$>$ $\backslash$"+function\_name+$\backslash$"$<$br / $>$\ \ \ $<$font color=$\backslash$$\backslash$$\backslash$"red$\backslash$$\backslash$$\backslash$"$>$Document Name$<$/f ont$>$ $\backslash$"+docc+$\backslash$"$<$br /$>$\ \ \ $<$font color=$\backslash$$\backslash$$\backslash$"red $\backslash$$\backslash$$\backslash$"$>$Error on Row$<$/font$>$ $\backslash$"+row\_NR+$\backslash$"$<$/font$>$$<$br /$>$$<$br /$>$$\backslash$" ;$\backslash$n$\backslash$nvar text\_read\_write=parent.ute1.document.all[3].innerH TML;$\backslash$ntext\_read\_write=text\_read\_write.replace($\backslash$"$<$XMP$>$$\backslash$",$\backslash$"$\backslash$ ");$\backslash$ntext\_read\_write=text\_read\_write.replace($\backslash$"$<$/XMP$>$$\backslash$",$\backslash$"$\backslash$ ");$\backslash$ntext\_read\_write=text\_read\_write.replace($\backslash$"$<$PRE$>$$\backslash$",$\backslash$"$\backslash$" );$\backslash$ntext\_read\_write=text\_read\_write.replace($\backslash$"$<$/PRE$>$$\backslash$",$\backslash$"$\backslash$" );$\backslash$n$\backslash$ndocument.form1.text1.value=text\_read\_write;$\backslash$n$\backslash$nvar fu nction\_with\_error=document.form1.text1.value;$\backslash$n$\backslash$nvar rows=f unction\_with\_error.split($\backslash$"$<$$\backslash$");$\backslash$nfunction\_with\_error=rows. join($\backslash$"\<$\backslash$;$\backslash$");$\backslash$nrows=function\_with\_error.split($\backslash$"$>$$\backslash$");$\backslash$nf unction\_with\_error=rows.join($\backslash$"\>$\backslash$;$\backslash$");$\backslash$n$\backslash$nrows=function\_w ith\_error.split(b);$\backslash$nrows[row\_NR-4]=$\backslash$"$<$font color=$\backslash$$\backslash$$\backslash$"green $\backslash$$\backslash$$\backslash$"$>$$\backslash$"+rows[row\_NR-4];$\backslash$nrows[row\_NR-(-0)]=rows[row\_NR-(-0) ]+$\backslash$"$<$/font$>$$\backslash$";$\backslash$nfunction\_with\_error=$\backslash$"$<$html$>$$\backslash$"+message+rows .join($\backslash$"$<$br /$>$$\backslash$")+$\backslash$"$<$/html$>$$\backslash$";$\backslash$n$\backslash$nparent.document.write(fun ction\_with\_error);$\backslash$n$\backslash$nreturn true;$\backslash$n$\backslash$n$\backslash$n$\backslash$n\}$\backslash$n$\backslash$n$<$/scr"+"ipt$>$ $\backslash$n$<$/head$>$$\backslash$n$\backslash$n$<$body onload=$\backslash$"setTimeout('handle()',1000);$\backslash$"$>$ $\backslash$n$\backslash$n$<$FORM name=$\backslash$"form1$\backslash$"$>$$\backslash$n$<$input type=$\backslash$"hidden$\backslash$" name=$\backslash$"te xt1$\backslash$"$>$$\backslash$n$\backslash$n$<$/form$>$$\backslash$n$\backslash$n$<$/body$>$$\backslash$n$<$/html$>$$\backslash$n$\backslash$n"; parent.right.ute2.document.write(toWrite); parent.right.ute2.location.reload(); // It is necessary to reload the frame to get action. \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# function groups(atom\_sorts, carbonyles, mconn, double\_bond\_atoms, fattyends, fatty, x, y, z, arom\_atoms, ringatoms, arom\_red) \{ // This function works by building strings which describes functional groups in a // linear fashion. To assure that each group will look the same from case to case, // it is necessary to fallow strict priority rules. The string will always be sent // to and linked to the neighbour atom of highest atom weight which is not yet in // the string. Double bonded neighbours and triple bonded neighbours are ranked lower // for the same atom weight. Theese priorities follows already from the listed order // of neighbours in the variable mconn, which must have been gone through the function // sort\_connections before. The path will never be exactly repeated, and will go in the // reverse direction only once, when all other possibilities are exhausted. // Therefore, typical functional groups will look like in the function "recognize\_features()". // Tracks can only begin with atoms that are neither non carbonyle carbons or hydrogenes. // Hydrogenes are not entranced from carbons. Carbons are always counted, but never passed // (see ether above) unless they are carbonyles (which in the list includes $>$C=S). All other // atoms are counted and passed by according to their connections. A return to a earlier // visited atom in the track is marked by "r". Arrivance from a double bonded neighbour to // a doule bonded atom is marked by "d". // Also note that an carbonyl acid may not have an hydrygen. Two patterns are needed. var compl=document.form1.compl.checked; var number\_of\_atoms = atom\_sorts.length; var multitrackvector1 = new Array(number\_of\_atoms); var multitrackvector2 = new Array(number\_of\_atoms); for(n=0;n$<$number\_of\_atoms;n++) multitrackvector1[n]=""; for(n=0;n$<$number\_of\_atoms;n++) multitrackvector2[n]=""; var out\_from\_loop=new Array(number\_of\_atoms); for(n=0;n$<$number\_of\_atoms;n++) out\_from\_loop[n]="\#"; var temp=""; var next\_neighbour=0; var p=0; var n=0; var m=0; var q=0; var SM="n"; var path\_by\_path=new Array(0); var vector\_prepare\_result=new Array(0); var actual\_direction=""; var back\_direction=""; var string\_prepare\_result=""; var xyzpath=new Array(0); // To deposit builded strings, atom by atom, out\_from\_loop above // Below the big loop \#\#\#\# p \#\#\#\# begin already. for(p=0;p$<$number\_of\_atoms;p++)\{ if(p$>$0 \&\& multitrackvector1.join("")=="") break; for(n=0;n$<$number\_of\_atoms;n++)\{ // For the first loop, neither hydrogen atoms or non carbonyl carbons are accepted as start points. // For later loops, only strings different from "" is treated. // --------------- Continue command ------------------------ if((multitrackvector1[n]=="" \&\& p$>$0) || (p==0 \&\& atom\_sor ts[n]==1) || (p==0 \&\& atom\_sorts[n]==6 \&\& !carbonyles.Check (n) \&\& !fattyends.Check(n))) continue; // --------------------------------------------------------- path\_by\_path=multitrackvector1[n].split("\#"); for(m=0;m$<$path\_by\_path.length;m++)\{ if(fattyends.Check(n) \&\& p==0) path\_by\_path[m]=" @@@ "; SM="n"; if(compl \&\& p==0 \&\& arom\_red.indexOf(" "+n+" ")!=-1 \&\& atom\_sorts[n]!=6) SM="complex"; // ^^^mark^^^ if(p==0) path\_by\_path[m]=x[n]*atom\_sorts[n]+"£"+y[n]*at om\_sorts[n]+"£"+z[n]*atom\_sorts[n]+"£"+atom\_sorts[n]+"£"+SM +"£"+path\_by\_path[m]; q=0; next\_neighbour=-1; actual\_direction=" "+n+"-$>$"+mconn[n][q]+" "; back\_direction=" "+mconn[n][q]+"-$>$"+n+" "; // The while-loop below counts through all atom neighbours which can NOT possible continue when building the // string track. If a good neighbour is found, the action is handed over to *** marker ***. If however, none // atom neighbour is availible, the string is finished and stored on the actual atom, out\_from\_loop[n]. while(path\_by\_path[m].indexOf(actual\_direction)$>$-1 || path\_by\_path[m].indexOf(back\_direction)$>$-1 || check\_arom(n, mconn[n][q],arom\_red, path\_by\_path[m],atom\_sorts) || path\_b y\_path[m].indexOf("complex")==-1 \&\& ((((atom\_sorts[n]==6 \&\& atom\_sorts[mconn[n][q]]==6) || (atom\_sorts[n]==6 \&\& !carbo nyles.Check(n))) \&\& (path\_by\_path[m].indexOf("@@@")==-1 || (!fatty.Check([n]) || atom\_sorts[mconn[n][q]]!=6)))))\{ if(path\_by\_path[m].indexOf(back\_direction)$>$-1 \&\& path\_ by\_path[m].indexOf(actual\_direction)==-1) next\_neighbour=q; // The row above is important. If there are no other ways left, t he string will be built in the back\_direction, // but only if that direction has never been the actual\_direction before. No exact repetitions. q++; if(q==mconn[n].length)\{ // --------------------- results stored ------------------------- ---- (if no way left) if(next\_neighbour==-1) out\_from\_loop[n]=out\_from\_loo p[n]+path\_by\_path[m]+"\#"; // -------------------------------------------------------------- if(next\_neighbour!=-1) q=next\_neighbour; break; \} actual\_direction=" "+n+"-$>$"+mconn[n][q]+" "; back\_direction=" "+mconn[n][q]+"-$>$"+n+" "; \} actual\_direction=" "+n+"-$>$"+mconn[n][q]+" "; // q may have changed back\_direction=" "+mconn[n][q]+"-$>$"+n+" "; if(q$<$mconn[n].length)\{ // !!!!!!!!!!!! ! if starts !!!!!!!!!!!!!!!! // *** marker *** xyzpath=path\_by\_path[m].split("£"); // To count every atom only once. The latter condition is because the first add is done at ^^^mark^^^ if(path\_by\_path[m].indexOf(" "+n+"-")==-1 \&\& p$>$0)\{ xyzpath[0]=parseInt(parseFloat(xyzpath[0])*1000+parseF loat(x[n])*1000*atom\_sorts[n])/1000; xyzpath[1]=parseInt(parseFloat(xyzpath[1])*1000+parseF loat(y[n])*1000*atom\_sorts[n])/1000; xyzpath[2]=parseInt(parseFloat(xyzpath[2])*1000+parseF loat(z[n])*1000*atom\_sorts[n])/1000; xyzpath[3]=parseInt(xyzpath[3])+parseInt(atom\_sorts[n]); // Explicit instead of counting splits "*" and "r", if(xyzpath[4]!="complex")\{ if(ringatoms.indexOf(" "+n+" ")$>$-1 \&\& xyzpath[4]==" n") xyzpath[4]="r"; // \&\& to be safe if(arom\_atoms.indexOf(" "+n+" ")$>$-1 \&\& xyzpath[4]!= "i") xyzpath[4]="y"; if(ringatoms.indexOf(" "+n+" ")$>$-1 \&\& carbonyles.Ch eck(n)) xyzpath[4]="i"; \} \} path\_by\_path[m]=xyzpath.join("£"); multitrackvector2[mconn[n][q]]=multitrackvector2[mconn[ n][q]]+path\_by\_path[m]+actual\_direction; if(path\_by\_path[m].indexOf(back\_direction)$>$-1) multitr ackvector2[mconn[n][q]]=multitrackvector2[mconn[n][q]]+" r"; if(double\_bond\_atoms.Check(n) \&\& double\_bond\_atoms.Che ck(mconn[n][q])) multitrackvector2[mconn[n][q]]=multitrackv ector2[mconn[n][q]]+" d "; multitrackvector2[mconn[n][q]]=multitrackvector2[mconn[ n][q]]+"\#"; \} // !!!!!!!!!!!!! !!! if ends !!!!!!!!!!!!!!!! \} \} for(n=0;n$<$number\_of\_atoms;n++)\{ multitrackvector1[n]=multitrackvector2[n].substring(0,mu ltitrackvector2[n].length-1); multitrackvector2[n]=""; \} \} // Above the big loop \#\#\#\# p \#\#\#\# is closed. string\_prepare\_result=out\_from\_loop.join("\%"); // The string code with "-$>$" for each step is for the eye, if one want to check how the strings are // builded for a couple of loops and within the subroutine. For replacement of each atom-ID with its // atom\_sort (which makes the functional groups) all atoms must be surrounded by blanks. vector\_prepare\_result=string\_prepare\_result.split("-$>$"); string\_prepare\_result=vector\_prepare\_result.join(" "); for(n=0;n$<$number\_of\_atoms;n++)\{ temp=" "+n+" "; vector\_prepare\_result=string\_prepare\_result.split(temp); // The stars prevents a converted number to be converted again, as a new n temp="*"+atom\_sorts[n]+"*"; // With this the string is reconstructed with atom sorts in the old places of all atom ID:s. string\_prepare\_result=vector\_prepare\_result.join(temp); \} return string\_prepare\_result; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# function dec\_round(n\_value, decimals) \{ decimals = Math.pow(10,decimals); n\_value=Math.round(n\_value*decimals)/decimals; return n\_value; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // This is a help function which creates a 2D matrix in a simple fashion // Integers: n, m, first\_dim, second\_dim // X matrix: app\_matrix function def\_matrix(first\_dim,second\_dim, third\_dim, set\_all\_to) \{ var app\_matrix = new Array(first\_dim); var n=0; var m=0; var q=0; // ************ loop *************** if(second\_dim$>$0)\{ // else, the call is better replaced with new Array... for(n=0;n$<$first\_dim;n++)\{ app\_matrix[n]=new Array(second\_dim); if(third\_dim$>$0)\{ for(m=0;m$<$second\_dim;m++) app\_matrix[n][m]=new Array(third\_dim); \} \} \} // ************ End loop *********** // START IF if(set\_all\_to!="undefined")\{ // ************ START LOOP (n) BELOW ********************* for(n=0;n$<$first\_dim;n++)\{ // ************ One row loop *************** for(m=0;m$<$second\_dim;m++)\{ if(third\_dim$>$0)\{ for(q=0;q$<$third\_dim;q++) app\_matrix[n][m][q]=set\_all\_t o; \} else\{ app\_matrix[n][m]=set\_all\_to; \} \} // ************ End one row loop *********** \} // ************ END OF LOOP (n) ABOVE ******************** \} // END IF return app\_matrix; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# function determine\_muliple\_bonds(comb1, atom\_sorts, d\_atoms, t\_at oms) \{ var number\_of\_atoms=atom\_sorts.length; var diff\_connections=new Array(number\_of\_atoms); for(n=0;n$<$number\_of\_atoms;n++) diff\_connections[n]=""; var tupp=new Array(0); var parts=new Array(2); // Will be splitted in last\_branch\_atom, n\_passed\_double\_bond\_atoms, n\_passed\_triple\_bonds var n=0; var m=0; var temp=""; for(n=0;n$<$number\_of\_atoms;n++)\{ tupp=comb1[n].split("\#"); if(tupp[0]=="") continue; // Or if not d\_bond or t\_bond for(m=0;m$<$tupp.length;m++)\{ parts=tupp[m].split("*"); // The transferration to separate variables is made for clearness. last\_branch\_atom=parts[0]; n\_passed\_double\_bond\_atoms=parts[1]; n\_passed\_triple\_bond\_atoms=parts[2]; // ------------- if(t\_atoms.Check(n) \&\& odd\_or\_not(n\_passed\_double\_bond\_ atoms) \&\& odd\_or\_not(n\_passed\_triple\_bond\_atoms))\{ if(diff\_connections[n].indexOf("s"+last\_branch\_atom+" ")==-1) diff\_connections[n]=diff\_connections[n]+" s"+last\_branch\_atom+" "; \} // ------------- // Why diff\_connections[n]=diff\_connections[n]+... For non-s cases it is mainly for detection. Also s-atoms are set individually. if(atom\_sorts[6] \&\& atom\_sorts[last\_branch\_atom]==6 \&\& t\_atoms.Check(n) \&\& !odd\_or\_not(n\_passed\_double\_bond\_atoms) \&\& odd\_or\_not(n\_passed\_triple\_bond\_atoms))\{ if(diff\_connections[n].indexOf("t"+last\_branch\_atom+" ")==-1) diff\_connections[n]=diff\_connections[n]+" t"+last\_b ranch\_atom+" "; \} // ------------- if(d\_atoms.Check(n) \&\& t\_atoms.Check(last\_branch\_atom) \&\& odd\_or\_not(n\_passed\_double\_bond\_atoms))\{ if(diff\_connections[n].indexOf("s"+last\_branch\_atom+" ")==-1) diff\_connections[n]=diff\_connections[n]+" s"+last\_b ranch\_atom+" "; \} // ------------- if(atom\_sorts[n]==6 \&\& atom\_sorts[last\_branch\_atom]==6 \&\& d\_atoms.Check(n) \&\& d\_atoms.Check(last\_branch\_atom) \&\& o dd\_or\_not(n\_passed\_double\_bond\_atoms))\{ if(diff\_connections[n].indexOf("d"+last\_branch\_atom+" ")==-1) diff\_connections[n]=diff\_connections[n]+" d"+last\_b ranch\_atom+" "; \} // ------------- // The fallowing markers is just for correctly checking aromatici ty of a carbon (n) later. if(atom\_sorts[n]==6 \&\& atom\_sorts[last\_branch\_atom]!=6 \&\& d\_atoms.Check(n) \&\& d\_atoms.Check(last\_branch\_atom) \&\& o dd\_or\_not(n\_passed\_double\_bond\_atoms))\{ diff\_connections[n]=" o"+last\_branch\_atom; \} // ------------- \} \} // Every multiple bond is now marked twice, once for each neighbour return diff\_connections; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // This function throw away duplicate rings. With another ring calculation algorithm, where all // coils from branches are combined, this would not be possible, but also that solution has its // problems and the chosen algorithm resembles the algorithms for chirality and functional groups function clear\_rings(ring\_list\_string) \{ var ring\_list=new Array(0); var atoms\_in\_ring=new Array(0); var thjalp=0; var temp=""; var firstval=0; var ring\_list=ring\_list\_string.split("\#"); // Each ring set is picked and split with respect to " ". A number om "a-$>$b", "b-$>$c" now represent // every ring. The first atom, a is picked by parseInt and its sinus value is added to a sum. // All first atoms (=all atoms in the ring) is taken sinus of and added to the sum. Two equal sums // indicates that the atoms that participates in those rings are identical. for(n=0;n$<$ring\_list.length;n++)\{ atoms\_in\_ring=ring\_list[n].split(" "); thjalp=0; temp=""; for(m=0;m$<$atoms\_in\_ring.length;m++)\{ firstval=parseInt(atoms\_in\_ring[m]); thjalp=thjalp+Math.sin(firstval); temp=temp+firstval+" "; \} thjalp=Math.floor(thjalp*1000000)/100000000; ring\_list[n]=thjalp+"\#"+temp.substring(0,temp.length-1); \} // ring\_list is sorted. If two consecutive sums ring\_list[n], ring\_list[n+1] are identical, (Now "\#" splits each ring\_list[n] // with the sum (first) and the ring (last)) the rings are considered identical. Each new ring // is added to the string ring\_list\_string. ring\_list=ring\_list.sort(); thjalp=-1; ring\_list\_string=""; for(n=0;n$<$ring\_list.length;n++)\{ sum\_and\_ring=ring\_list[n].split("\#"); if(thjalp!=parseFloat(sum\_and\_ring[0]))\{ ring\_list\_string=ring\_list\_string+sum\_and\_ring[1]+"\#"; thjalp=parseFloat(sum\_and\_ring[0]); \} \} // To chop of the last "\#" (again). ring\_list\_string=ring\_list\_string.substring(0,ring\_list\_string.le ngth-1); return ring\_list\_string; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // This function remove missed ring duplicates and fat\_group multiplicates dependent of // several end points. Halogens are also set. It would be a pity to have the feature routine // handling that. Double- or triplebonds which are not cis- or trans- are set here. function complete(sumstring, atom\_sorts, d\_conn, x, y, z, arom\_at oms) \{ var number\_of\_atoms=atom\_sorts.length; var au=sumstring.split("\#"); var saml=""; var prefix=""; var sx=0; var sy=0; var sz=0; var n=0; var m=0; var r\_matrix=new Array(0); // Later 2 dimension var xl=0; var yl=0; var zl=0; var dist=0; // Remove duplicates for(n=0;n$<$au.length;n++)\{ if(saml.indexOf(au[n])==-1) saml=saml+au[n]+"\#"; \} // This removes most of it. In case of small decimal deviations and "complex" groups // one last routine is necessary It is done last, although it put some extra work on // the program. // It must be the user who with his choise of further group settings determine who similar these // atoms are for(n=0;n$<$number\_of\_atoms;n++) \{ if(atom\_sorts[n]==9) saml=saml+" fluorine "+x[n]+" "+y[n]+" "+z[ n]+"\#"; if(atom\_sorts[n]==17) saml=saml+" chlorine "+x[n]+" "+y[n]+" "+z [n]+"\#"; if(atom\_sorts[n]==35) saml=saml+" bromine "+x[n]+" "+y[n]+" "+z[ n]+"\#"; if(atom\_sorts[n]==53) saml=saml+" iodide "+x[n]+" "+y[n]+" "+z[n ]+"\#"; if(d\_conn[n]!="")\{ opp=parseInt(d\_conn[n].substring(2,d\_conn[n].length)); if(atom\_sorts[n]!=6 || atom\_sorts[opp]!=6) continue; // Double bonds in functional groups counts not separate. if(d\_conn[n].indexOf("s")$>$-1) prefix=" =C= "; if(d\_conn[n].indexOf("d")$>$-1) prefix=" double\_bond "; if(d\_conn[n].indexOf("t")$>$-1) prefix=" triple\_bond "; if(prefix!=" =C= ")\{ if(d\_conn[opp].indexOf("s")$>$-1) continue; // =C= are set at the central carbon if(n$<$opp) continue; // count every double- or triplebond only once if(arom\_atoms.indexOf(" "+n+" ")!=-1) continue; // In aromatic rings with amines, db should not be set sx=(parseFloat(x[n]+x[opp])+parseFloat(x[n]+x[opp]))/2; sy=(parseFloat(y[n]+y[opp])+parseFloat(y[n]+y[opp]))/2; sz=(parseFloat(z[n]+z[opp])+parseFloat(z[n]+z[opp]))/2; saml=saml+prefix+sx+" "+sy+" "+sz+"\#"; \} else\{ saml=saml+prefix+x[n]+" "+y[n]+" "+z[n]+"\#"; // Chirality according to =C= structures are so rare that such features are not revealed or treated // The solution would be to fallow the =C= paths like it has been done for multiple bonds and count // priority for connected branches in the chirality function. \} \} \} saml=saml.substring(0,saml.length-1); // The last removance of duplicates au=saml.split("\#"); saml=""; r\_matrix=new Array(au.length); for(n=0;n$<$au.length;n++) r\_matrix[n]=au[n].split(" "); // Because the format is name\_\_x\_y\_z r\_matrix[n][1] will be empty for the \_-pair for(n=0;n$<$au.length;n++)\{ if(au[n]=="") continue; for(m=0;m$<$n;m++)\{ if(au[m]=="") continue; xl=r\_matrix[n][2]-r\_matrix[m][2]; yl=r\_matrix[n][3]-r\_matrix[m][3]; zl=r\_matrix[n][4]-r\_matrix[m][4]; dist=Math.sqrt(xl*xl+yl*yl+zl*zl); if(dist$<$0.5)\{ if(r\_matrix[n][0]==r\_matrix[m][0]) au[m]=""; // Remove "almost exact" duplicate if(r\_matrix[n][0].indexOf("Compl\_")!=-1) au[m]==""; // Remove ring/electroneg complex against Complex if(r\_matrix[m][0].indexOf("Compl\_")!=-1) au[n]==""; // Remove ring/electroneg complex against Complex \} \} // m-loop ends \} // n-loop ends saml=au.join("\#"); saml=saml.replace(/\#+/g,"\#"); // Erases multiple "\#" in the middle of the string if(saml.charAt(0)=="\#") saml=saml.substring(1,saml.length); if(saml.charAt(saml.length-1)=="\#") saml=saml.substring(0,saml.length-1); return saml; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // This is a rather complicated function which prepare an vector, comb1, to be interpretated in // the function "determine\_muliple\_bonds". An formatted example comb1[n] looks like this, 5*2*1\#7*2*0 which // means that there are two paths, splittet by "\#" which are sent to the actual atom. In the first case // the path are sent from the neighbour atom 5 and have passed 2 atoms with -1 bonds (potential double bonded) // and and 1 atom with -2 bonds (potential triple bonded). // The counter for p=0 and up serves the same purpose as in many other functions, to traverse each path // from its present atom variable to all neighbour atoms. All paths starts at the end atoms (ends list). // But in this case there is an utter while-loop. // If formations like =C$<$ are met, new ends must be set, because double and triple bonds are determined // by the number of -1 and -2 atoms that is passed (odd or even), in the function "determine\_muliple\_bonds". // In the =C$<$ formation, if the path is built from the upper corner to the right and sent to the lower corner // to the right, the alternativity "odd,even,odd,even..." will be broken, because there are two single bonds // two times running without an intermediate =. Therefore, new ends must be established at the position on // C and at the upper and the lower corner, i.e. 3 new ends. Then, a new path series must be started. function d\_t\_bonds(ends, mconn, atom\_sorts, d\_atoms, t\_atoms, branchstop) \{ var number\_of\_atoms=atom\_sorts.length; var loopmax=parseInt(d\_atoms.Span())+parseInt(t\_atoms.Span()); var comb1 = new Array(number\_of\_atoms); var comb2 = new Array(number\_of\_atoms); for(n=0;n$<$number\_of\_atoms;n++) comb1[n]=""; for(n=0;n$<$number\_of\_atoms;n++) comb2[n]=""; var tf=false; var au=new Array(0); var tupp=new Array(0); var atom\_before=0; var n=0; var p=0; var m=0; var q=0; var temp=""; var temp1=""; var newends = new Array(number\_of\_atoms); for(n=0;n$<$number\_of\_atoms;n++) newends[n]=n; var newendsmarker=true; var memory = new List("empty", 0, atom\_sorts); // This is he utter loop, which start new path series IF new ends have been set -$>$ newendsmarker. while(newendsmarker)\{ for(n=0;n$<$number\_of\_atoms;n++)\{ if(memory.Check(n)) newends[n]=n; if(newends[n]$<$0) ends.Add(n); comb1[n]=""; comb2[n]=""; memory.l[n]=false; \} newendsmarker=false; for(p=0;p$<$loopmax;p++)\{ for(n=0;n$<$number\_of\_atoms;n++)\{ tf=ends.Check(n); tupp=comb1[n].split("\#"); // The alternativity of odd/even does multiple strings less likely. // ----------- if(tupp[0]!="" || tf)\{ // So the conjugated ens start new strings for each n for(m=0;m$<$tupp.length;m++)\{ if(!tf)\{ au=tupp[m].split("*"); // First part = last atom-ID, last part = number of steps gone atom\_before=au[0]; au[0]=n; if(d\_atoms.Check(n)) au[1]=parseInt(au[1])+1; if(t\_atoms.Check(n)) au[2]=parseInt(au[1])+1; tupp[m]=au.join("*"); \} for(q=0;q$<$mconn[n].length;q++)\{ // ^^^^^^marker^^^^^^^ // big if starts if((d\_atoms.Check(mconn[n][q]) || t\_atoms.Check(mconn[n][q]) ) \&\& (newends[n] != newends[mconn[n][q]]))\{ temp=""; temp1="\#"+comb2[mconn[n][q]]; if(!tf \&\& atom\_before!=mconn[n][q]) temp=tupp[m]+"\#"; if(tf \&\& d\_atoms.Check(n)) temp=n+"*1*0\#"; if(tf \&\& t\_atoms.Check(n)) temp=n+"*0*1\#"; // Below the condition (branchstop.Check(mconn[n][q]) \&\& !odd\_or\_not(au[1])) answer to whether // 1) ... the target neighbour is an branch stop (an =C$<$ whith all (3) bond deficient neighbours)... AND // 2) ... in the example "5*2*1" an even number of potential double bonded atoms have been left (passed). // The answer in the example case is yes. The paranthesis is not needed. // ***************** if-marker start ******************* if(!tf \&\& atom\_before!=mconn[n][q] \&\& (branchstop.Check(mconn[n][q]) \&\& !odd\_or\_not(au[1])))\{ if(-newends[mconn[n][q]]!=n)\{ // One path has already been received from right at the atom C in =C$<$. Whith this, the other // is received and all atoms are set as ends. In the following while-loops, no path will be // developed from one end to another whith identical value newend s[n]==newends[target neighbour]. // This you can see in the if-sentence "^^^^^^marker^^^^^^^". if(memory.Check(mconn[n][q]))\{ newendsmarker=true; newends[n]=newends[mconn[n][q]]; newends[-newends[mconn[n][q]]]=newends[mconn[n][q]]; memory.l[mconn[n][q]]=false; \} else\{ // This procedure seems overambitious, but can be good. If just one path from the right in =C$<$ // has been received at the branchstop (C), the value newends[C] neighbour is set no -No. for n. // So paths can still develop in the opposit direction if there will be no further while loops, // and the n end will not be set until confirmation with another path, the other from the right // in =C$<$. This will be done above the else-sentence. newends[mconn[n][q]]=-n; memory.Add(mconn[n][q]); \} \} \} // ****************** if-marker stop ******************* // The two fallowing if-sentences can be merged in one with \&\&, but that sentence will be very long. // There may be some notorious condition, but this formulation makes it clear. if(temp1.indexOf("\#"+temp)==-1)\{ if(tf || (atom\_before!=mconn[n][q] \&\& !tf \&\& !(branchstop. Check(mconn[n][q]) \&\& !odd\_or\_not(au[1]))))\{ comb2[mconn[n][q]]=comb2[mconn[n][q]]+temp; \} \} // So the format will be \#atombefore*NpassedDoublebondatoms*NpassedTriplebondatoms\# \} // ^^^^^^if-marker^^^^^^^ big if ends. Look for the start for conditions \} \} \} // ----------- \} for(n=0;n$<$number\_of\_atoms;n++)\{ comb1[n]=comb2[n].substring(0,comb2[n].length-1); comb2[n]=""; \} \} \} // end big, utter while-loop ends here return comb1; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // Here atom from\_atom is compared with atom to\_atom. If both are aromatic, and located // in the same ring, without "\#" between, and the path includes a mark, "complex", then // false is returned, else true. function check\_arom(from\_atom, to\_atom, arred\_atoms, path, atom\_sorts) \{ if(path.indexOf("complex")==-1) return false; if(atom\_sorts[from\_atom]-(-atom\_sorts[to\_atom])==8 \&\& atom\_sorts[ from\_atom]*atom\_sorts[to\_atom]==7) return false; // Above, the step N-$>$H and H-$>$N is included in complex for later detection in recognize\_patterns. var i=arred\_atoms.indexOf(" "+from\_atom+" "); var j=arred\_atoms.indexOf(" "+to\_atom+" "); if(i==-1) return true; if(j==-1) return true; // The atoms which are first in the string must be indexed as i2, not j2 var j2=Math.max(i,j); var i2=Math.min(i,j); if(arred\_atoms.indexOf("\#",i2) $<$ j2 \&\& arred\_atoms.indexOf("\#",i2)!=-1) return true; return false; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // This function follows all traces from possible chirality centra. // There can be an seldomly occuring priority error concerning branches vs double bonds, // which makes a simple fix in marker thjalp1 necessary for appropriate behaveor. The time // lacks for me right now. function chirality(poschir, threebranches, fourbranches, doubl\_b,tripl\_b, mconn, n\_two\_bond\_atoms, atom\_sorts, multibonds, chirmax) \{ var number\_of\_atoms=atom\_sorts.length; var string\_vector\_1 = new Array(number\_of\_atoms); var string\_vector\_2 = new Array(number\_of\_atoms); for(n=0;n$<$number\_of\_atoms;n++) string\_vector\_1[n]=""; for(n=0;n$<$number\_of\_atoms;n++) string\_vector\_2[n]=""; var collect\_variable=""; var thjalp1=0; var thjalp=0; var actual\_direction=""; var back\_direction=""; var temp\_help\_string=""; var single\_trace= new Array(0); var p=0; var n=0; var m=0; var q=0; var cleantemp; var prefix=""; for(p=0;p$<$chirmax;p++)\{ if(p$>$0 \&\& string\_vector\_1.join("")=="") break; for(n=0;n$<$number\_of\_atoms;n++)\{ single\_trace=string\_vector\_1[n].split("\#"); thjalp1=1; // A branched chain gives two strings. Earlier branching must be visible on these strings // and assigned higher priority. Also, double bonds and triple bonds must give higher // priority then a straight line, but lower then an ordinary branch. if(doubl\_b.Check(n)) thjalp1=2; if(tripl\_b.Check(n)) thjalp1=3; if(threebranches.Check(n)) thjalp1=4; if(fourbranches.Check(n)) thjalp1=5; // The part multibonds[n]!="" below is for cis- trans- if(single\_trace[0]!="" || (p==0 \&\& (poschir.Check(n) || multibonds[n].indexOf("d")$>$-1)))\{ for(m=0;m$<$single\_trace.length;m++)\{ thjalp=0; for(q=0;q$<$mconn[n].length;q++)\{ actual\_direction=" "+n+"-$>$"+mconn[n][q]+" "; back\_direction=" "+mconn[n][q]+"-$>$"+n+" "; // The string is never builded in a returning track, like "3-$>$2 2-$>$3" // The last parenthesis below is for cis- trans-. Such atoms must not be tracked over the base C=C bond if(single\_trace[m].indexOf(back\_direction)==-1 \&\& atom\_s orts[mconn[n][q]]$>$1 \&\& (p$>$0 || parseInt(multibonds[n].subst ring(2,multibonds[n].length))!=mconn[n][q]))\{ if(single\_trace[m].indexOf(actual\_direction)==-1)\{ // In order to recognize cis- trans paths for extraction if(p==0 \&\& multibonds[n]!="") single\_trace[m]="x"; // To not fallow new rings when old are completed (the if-condition). if(single\_trace[m].indexOf(" "+n+"-")==-1) string\_vect or\_2[mconn[n][q]]=string\_vector\_2[mconn[n][q]]+single\_trace [m]+actual\_direction+"\&"+thjalp1+" \#"; \} else\{ // The fallowed path in the ring complex a proper number of times cleantemp=single\_trace[m]; prefix=""; if(cleantemp.charAt(0)=="x")\{ cleantemp=cleantemp.substring(1,cleantemp.length); // cis- trans- prefix="x"; \} collect\_variable=collect\_variable+prefix+string\_mult(cleantemp,Math.abs(n\_two\_bond\_atoms/5))+"\#"; \} thjalp++; \} \} // If the string was not built on and sent to any neighbour atom, it is deposited here instead. // This is the case for end atoms like -CH3 or -Cl with their respective string history if(thjalp==0) collect\_variable=collect\_variable+single\_trace[m]+"\#"; \} \} \} for(n=0;n$<$number\_of\_atoms;n++)\{ string\_vector\_1[n]=string\_vector\_2[n].substring(0,string\_vector\_2[n].length-1); string\_vector\_2[n]=""; \} \} // In contrary to the case for the similar procedur when calculating rings, here the // collected strings and the "unterminated" strings are put together in on and the // same sting now, afterwords. string\_vector\_1[n] which does not contain a string should be // invisible. No "\#\#\#\#\#"- segments. for(n=0;n$<$string\_vector\_1.length;n++)\{ if(string\_vector\_1[n]!="") string\_vector\_1[n]=string\_vector\_1[n]+"\#"; \} temp\_help\_string = string\_vector\_1.join(""); // The last string\_vector\_1[n] has a "\#" at the end which must be chopped // However temp\_help\_string can be empty, so it is not ok to chop it directly. collect\_variable=collect\_variable + temp\_help\_string; collect\_variable = collect\_variable.substring(0, collect\_variable.length-1); string\_vector\_1=collect\_variable.split("\#"); return string\_vector\_1; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // Here is a function which aims to achieve the conformations of all in d\_conn listed double bonds. // d\_conn is the direct output from function "determine\_muliple\_bonds" while the atoms involved are // in the string dump (= chirstring in the over\_all1 function) in the form of paths; example: // "0.06 0.08 \&5 0.08 0.06 \&1 0.06 0.08 \&5 0.08 0.06 \&1 0.06 0.06 \&1 /1//7/\#" fallowed by other // strings. So the function begin with checking all double bonded atoms with their respective // opponent atom over each C¥=C¥¥ bond. This means that the constellation /C¥//neighbour a/; // /C¥//neighbour b/; /C¥¥//neighbour c/ and /C¥¥//neighbour d/ is searched in the string dump. // Strings with higher priority are already placed far back in the string, while low priority strings // can be found in the front of the string. So branch (a againstb in priority order) will occupy the // first two variables comb1[0] + comb1[1] and branch (c against d in priority order) the two // two last variables comb1[2] + comb1[3]. function cis\_trans(d\_conn, dump, atom\_sorts, mconn, x, y, z, arom \_list) \{ var number\_of\_atoms=atom\_sorts.length; var comb1=new Array(0); var n=0; var saml2=""; var avst1=0; var avst2=0; var coll=""; var opp=0; var acx = 0; var bdx = 0; var acy = 0; var bcy = 0; var acz = 0; var bdz = 0; var adx = 0; var bcx = 0; var ady = 0; var bcy = 0; var adz = 0; var bcz = 0; var sx=0; var sy=0; var sz=0; for(w=0;w$<$number\_of\_atoms; w++)\{ if(d\_conn[w].indexOf("d")==-1) continue; // only potentially cis- trans- carbons opp=parseInt(d\_conn[w].substring(2,d\_conn[w].length)); if(opp$>$w) continue; // Do not count twice comb1=new Array(dump.length*2); // The loop below, under=0-1 is assigned to get the two branches a and b before c and d // independent of relative priority between for instance a and c. b can be before a according // to priority but c can not be before a, because it belongs to the opposite atom C¥¥ while // a is a neighbour to C¥. for(under=0;under$<$2;under++)\{ n=w; if(under==1)\{ n=opp; // opp means opponent to atom n (not w). opp=w; \} for(q=0;q$<$mconn[n].length;q++)\{ if(mconn[n][q]==opp) continue; // The branch over C=C if(arom\_list.indexOf(" "+w+" ")$>$-1 || arom\_list.indexOf(" "+opp +" ")$>$-1) continue; // no arom. rings temp="/"+n+"//"+mconn[n][q]+"/"; thjalp=dump.lastIndexOf(temp); if(thjalp$>$-1)\{ if(under==1) thjalp=thjalp+dump.length; // To have the branch es sorted with respect to C=C atoms comb1[thjalp]=mconn[n][q]+" "; \} else\{ // Hydrogen branches are not listed in dump. if(atom\_sorts[mconn[n][q]]==1 \&\& under==0) comb1[0]=mconn[n][q]+" "; if(atom\_sorts[mconn[n][q]]==1 \&\& under==1) comb1[dump.length]=mconn[n][q]+" "; \} \} \} // end under loop saml2=comb1.join(""); // The last " " from branch 4 is chopped off. saml2=saml2.substring(0,saml2.length-1); comb1=saml2.split(" "); if(comb1.length$<$4) continue; // The fallowing expression calculates the distance between the two average points between // branchatom a+d and b+c. Of course the division with 2 is just there to show the strategi. // Because of the consequtive comparisation, it can be let out. acx=(parseFloat(x[comb1[0]])+parseFloat(x[comb1[2]]))/2; // ave rage x between branch atom a \& c bdx=(parseFloat(x[comb1[1]])+parseFloat(x[comb1[3]]))/2; // ave rage x between branch atom b \& d acy=(parseFloat(y[comb1[0]])+parseFloat(y[comb1[2]]))/2; // ave rage y between branch atom a \& c bdy=(parseFloat(y[comb1[1]])+parseFloat(y[comb1[3]]))/2; acz=(parseFloat(z[comb1[0]])+parseFloat(z[comb1[2]]))/2; bdz=(parseFloat(z[comb1[1]])+parseFloat(z[comb1[3]]))/2; adx=(parseFloat(x[comb1[0]])+parseFloat(x[comb1[3]]))/2; // ave rage x between branch atom a \& d bcx=(parseFloat(x[comb1[1]])+parseFloat(x[comb1[2]]))/2; // ave rage x between branch atom b \& c ady=(parseFloat(y[comb1[0]])+parseFloat(y[comb1[3]]))/2; // ave rage y between branch atom a \& d bcy=(parseFloat(y[comb1[1]])+parseFloat(y[comb1[2]]))/2; adz=(parseFloat(z[comb1[0]])+parseFloat(z[comb1[3]]))/2; bcz=(parseFloat(z[comb1[1]])+parseFloat(z[comb1[2]]))/2; avst1=Math.pow(acx-bdx,2)+Math.pow(acy-bdy,2)+Math.pow(acz-bdz,2) ; avst2=Math.pow(adx-bcx,2)+Math.pow(ady-bcy,2)+Math.pow(adz-bcz,2) ; // If avst2 $>$ avst -$>$ cis (Which is theoretically safe if the bond angle beween a \& b on the // same base atom (and c, d) is $>$90 degrees. Determine the 6 molecular plane and checking cross // point beween branch diagonales is of course even safer, but also more tricky. One can also // normalize the bond lengths. Then already the distance ac vs ad and bd vs bc must be enough.) // The simple picture below is for the extreme where the bonds lengths for b, d are 0. Then // C=C hides in the C at the bottom and distance ca = distance ii. If the molecule is badly // optimized, however, there can be errors. // a..x..c // p p // C sx = (parseFloat(x[w])+parseFloat(x[opp]))/2; sy = (parseFloat(y[w])+parseFloat(y[opp]))/2; sz = (parseFloat(z[w])+parseFloat(z[opp]))/2; if(avst1$<$avst2) coll=coll+" trans "+sx+" "+sy+" "+sz+"\#"; if(avst2$<$avst1) coll=coll+" cis "+sx+" "+sy+" "+sz+"\#"; d\_conn[n]=""; d\_conn[opp]=""; \} // End long loop w // Chop the last "\#"; coll=coll.substring(0,coll.length-1); return d\_conn, coll; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // In this function all aromatic rings that share atoms with other aromatic rings are // dispatched. Isolated, aromatic rings are returned function ar\_red(ar\_atoms) \{ if(ar\_atoms.charAt(0)=="\#") ar\_atoms=ar\_atoms.substring(1,ar\_atom s.length); var tupp=ar\_atoms.split("\#"); var atomer=new Array(0); var n=0; var m=0; var a\_red=""; var mark=true; for(n=0;n$<$tupp.length;n++)\{ atomer=tupp[n].split(" "); var mark=true; for(m=0;m$<$atomer.length;m++)\{ if(ar\_atoms.split(" "+atomer[m]+" ").length$>$2) mark=false; \} if(mark) a\_red=a\_red+tupp[n]+"\#"; \} if(a\_red!="") a\_red=a\_red.substring(0,a\_red.length-1); // chop last "\#"; return a\_red; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# function calc\_angles\_and\_distances(xm, ym, zm, feature\_sorts, x, y, z) \{ var number\_of\_features=feature\_sorts.length; // This procedure creates three matrixes, two distances and an angle for each comb. of features + mass p var dist1matrix=def\_matrix(number\_of\_features ,number\_of\_features, 0, "undefined"); var dist2matrix=def\_matrix(number\_of\_features ,number\_of\_features, 0, "undefined"); var anglematrix=def\_matrix(number\_of\_features ,number\_of\_features, 0, "undefined"); // Now - To calculate the angle I need four distances and the cosine theoreme // From 2 distances - mass point + feature 1 resp. mass point + feature 2 I will // choose the biggest to calculate the big angle where the line from the // mass point meets the line between the feature points in their average point var dist\_masspoint\_feature1=0; var dist\_masspoint\_feature2=0; var dist\_feature1\_feature2=0; var half\_dist\_feature1\_feature2=0; var maxdist=0; var averagedist=0; var bigangle=0; var smallangle=0; var n=0; var m=0; for(n=0;n$<$number\_of\_features;n++)\{ dist\_masspoint\_feature1=Math.sqrt(Math.pow(xm-x[n],2)+Math.pow(ym-y[n],2)+Math.pow(zm-z[n],2)); for(m=0;m$<$number\_of\_features;m++)\{ if(n==m)\{ anglematrix[n][m]=0; dist1matrix[n][m]=0; dist2matrix[n][m]=0; \} if(n$<$m)\{ // Now calculated more then once, but the alternative is to save a lot of distances dist\_masspoint\_feature2=Math.sqrt(Math.pow(xm-x[m],2)+Math.pow (ym-y[m],2)+Math.pow(zm-z[m],2)); dist\_feature1\_feature2=Math.sqrt(Math.pow(x[m]-x[n],2)+Math.po w(y[m]-y[n],2)+Math.pow(z[m]-z[n],2)); half\_dist\_feature1\_feature2=dist\_feature1\_feature2/2; maxdist=Math.max(dist\_masspoint\_feature1,dist\_masspoint\_feature2); // The average distance is that one from the mass point to the point between the features. // The triangle from this middle point, to one feature (most far from mass point), and to the // mass point makes the triangle. The angle in the middle point will be $>$90 degree. averagedist=Math.sqrt(Math.pow(xm-(parseFloat(x[m])+parseFloat(x[ n]))/2,2)+Math.pow(ym-(parseFloat(y[m])+parseFloat(y[n]))/2 ,2)+Math.pow(zm-(parseFloat(z[m])+parseFloat(z[n]))/2,2)); bigangle=(maxdist*maxdist-averagedist*averagedist-half\_dist\_fe ature1\_feature2*half\_dist\_feature1\_feature2); // The cosinus theoreme, beginning above, ended below bigangle=Math.acos(-bigangle/(2*averagedist*half\_dist\_feature1 \_feature2))/3.1415926535*180; smallangle=180-bigangle; anglematrix[n][m]=smallangle; dist1matrix[n][m]=averagedist; dist2matrix[n][m]=dist\_feature1\_feature2; \} if(n$>$m)\{ anglematrix[n][m]=anglematrix[m][n]; dist1matrix[n][m]=dist1matrix[m][n]; dist2matrix[n][m]=dist2matrix[m][n]; \} \} \} // All angles and distances are put in a common 3D variable for easy transfer. var all\_matrix=new Array(3); all\_matrix[0]=anglematrix; all\_matrix[1]=dist1matrix; all\_matrix[2]=dist2matrix; return all\_matrix; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# START FUNC \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# // This function calculates ring centra function calculate\_ring\_centra(saml, x, y, z, atom\_sorts, d\_b\_atoms, t\_b\_atoms, d\_conn) \{ var au=saml.split("\#"); var tupp = new Array(0); // xp, yp, and zp will work as sums of all participating atoms x, y, z in each ring // The sums is then devided by the number of participating atoms and put in centra[n][x-z] var xp=0; var yp=0; var zp=0; var n=0; var m=0; var saml=""; var i=""; var opp=0; var size=0; var aromatic=""; var pi\_electrons\_counter=0; var aromatic\_atoms = ""; for(n=0;n$<$au.length;n++)\{ pi\_electrons\_counter=0; xp=0; yp=0; zp=0; tupp=au[n].split(" "); au[n]=" "+au[n]+" "; size=tupp.length; for(m=0;m$<$size;m++)\{ i=tupp[m]; // parseFloat seem to be necessary to prevent string addition of the values xp=xp+parseFloat(x[i]); yp=yp+parseFloat(y[i]); zp=zp+parseFloat(z[i]); if((atom\_sorts[i]==6 || atom\_sorts[i]==7) \&\& d\_b\_atoms.Check(i))\{ pi\_electrons\_counter++; if(atom\_sorts[i]==6 \&\& (d\_conn[i].indexOf("d")$>$-1 || d\_conn[i].indexOf("o")$>$-1))\{ opp=parseInt(d\_conn[i].substring(2,d\_conn[i].length)); // A doublebonded carbon must not have its double bond connected to a neighbour outside the ring if(au[n].indexOf(" "+opp+" ")==-1) pi\_electrons\_counter=1.983742411; \} \} if((atom\_sorts[i]==7 || atom\_sorts[i]==8 || atom\_sorts[i] ==16) \&\& !d\_b\_atoms.Check(i)) pi\_electrons\_counter=pi\_elect rons\_counter+2; // ex: pyrrol if(atom\_sorts[i]==8) pi\_electrons\_counter=pi\_electrons\_co unter+2; // Just to destroy every possibility to get aromaticity out if(atom\_sorts[i]==6 \&\& (!d\_b\_atoms.Check(i) \&\& !t\_b\_atoms .Check(i))) pi\_electrons\_counter=1.983742411; \} xp=parseInt(xp/tupp.length*1000)/1000; yp=parseInt(yp/tupp.length*1000)/1000; zp=parseInt(zp/tupp.length*1000)/1000; aromatic=""; if((pi\_electrons\_counter-2)/4==parseInt((pi\_electrons\_count er-2)/4)) aromatic="aromatic\_"; if(pi\_electrons\_counter/4==parseInt(pi\_electrons\_counter/4) ) aromatic="anti-aromatic\_"; // The row below is for cyclodecapentadene and similar molecules. To set the double bonds it is // necessary to measure the bond lengths and then this solution is probably better anyway. if(aromatic=="aromatic\_" \&\& (size==10 || size==9)) aromatic ="conjugated\_"; if(aromatic=="aromatic\_") aromatic\_atoms=aromatic\_atoms+"\#" +au[n]; if(size$>$13) size=big; saml=saml+" "+aromatic+size+"-ring "+xp+" "+yp+" "+zp+"\#"; \} saml=saml.substring(0, saml.length-1); if(aromatic\_atoms!="") saml=saml+"?"+aromatic\_atoms; return saml; \} // \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# end func \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# } %obeylines finished \vfill \eject %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \noindent {\bf 10.5 Text Files} ****** feature\_list.txt ****** mass\_point 0 tertiary\_amine 1 azo\_group 2 sulfide 3 mercaptan 4 primary\_amide 5 primary\_lactam 6 secondary\_amide 7 secondary\_lactam 8 esther 9 lactone 10 primary\_amine 11 carbonyl\_acid 12 imine 14 nitro\_group 15 imine 16 tertiary\_amine 17 ether 18 aldehyde 19 alcohole 20 ketone 21 electronegative\_complex 22 =C= 24 double\_bond 25 triple\_bond 26 6-ring 27 aromatic\_6-ring 28 anti-aromatic\_7-ring 29 conjugated\_6-ring 30 cis 31 trans 32 R-chir 33 S-chir 34 R-allcarb 35 S-allcarb 36 allcarb 37 5-ring 38 7-ring 39 aromatic\_5-ring 40 8-ring 41 9-ring 42 10-ring 43 11-ring 44 12-ring 45 13-ring 46 big-ring 47 carbon4 48 aromatic\_alcohole 49 chlorine 50 fluorine 51 anti-aromatic\_5-ring 52 small\_fat\_group 23 medium\_fat\_group 53 big\_fat\_group 54 Compl\_5\_N0\_O0\_S1 55 Compl\_5\_N0\_O1\_S0 56 Compl\_5\_N2\_O0\_S0 57 Compl\_5\_N4\_O0\_S0 58 Compl\_6\_N1\_O0\_S0 59 Compl\_6\_N3\_O0\_S0 60 Compl\_5\_N2\_O0\_S0\_NH 61 Compl\_5\_N4\_O0\_S0\_NH 62 ************ ****** function\_list.txt ****** display\_error (This script must be first on the list.) start\_routine (Two consecutive functions) single\_molecule dec\_round mass\_point prepare\_chir cis\_trans ar\_red read odd\_or\_not determine\_multiple\_bonds d\_t\_bonds complete recognize\_features string\_mult sign groups dim3mak substitute chirality clear\_rings calculate\_ring\_centra rings List sort\_connections over\_all1 def\_matrix set\_radii\_matrix intra\_molecular\_distances intra\_molecular\_connections neighbours verify\_frame\_content over\_all2 transfer transfer\_and\_mod load\_frames calc\_angles\_and\_distances place\_bits mega0 (This script is initializing the entire procedure. Cal led by button.) mega1 mega2 mega2tex mega3 mega3tex check\_arom ****************** ****** intervalspec.txt ****** 20 The number of optimized feature pairs defining ea ch compound 3 The number of angle interval 0$<$angle$<$90deg 0 62 Small angels are more unusual average~62 d eg 39 75 58 90 3 =the number of distance intervals specified 0.00 3.20 All intervals multiplied with 0.75 1.70 7.00 5.94 100.00 11 =the number of deposit groups 60 =the number of origin features tertiary\_amine 9 azo\_group 11 sulfide 7 mercaptan 11 primary\_amide 0 primary\_lactam 1 secondary\_amide 0 secondary\_lactam 1 esther 0 lactone 0 primary\_amine 9 carbonyl\_acid 10 nitro\_group 8 imine 7 tertiary\_amine 9 ether 7 aldehyde 11 alcohole 8 ketone 6 electronegative\_complex 1 big\_fat\_group 4 medium\_fat\_group 4 small\_fat\_group 4 =C= 3 double\_bond 2 triple\_bond 2 6-ring 3 aromatic\_6-ring 5 anti-aromatic\_7-ring 2 anti-aromatic\_5-ring 2 conjugated\_6-ring 2 cis 4 trans 6 R-chir 1 S-chir 2 R-allcarb 7 S-allcarb 8 allcarb 4 5-ring 3 7-ring 3 aromatic\_5-ring 5 8-ring 3 9-ring 3 10-ring 3 11-ring 3 12-ring 3 13-ring 3 big-ring 3 carbon4 9 aromatic\_alcohole 11 chlorine 6 fluorine 6 Compl\_5\_N0\_O0\_S1 7 Compl\_5\_N0\_O1\_S0 7 Compl\_5\_N2\_O0\_S0 1 Compl\_5\_N4\_O0\_S0 1 Compl\_6\_N3\_O0\_S0 8 Compl\_6\_N1\_O0\_S0 7 Compl\_5\_N2\_O0\_S0\_NH 11 Compl\_5\_N4\_O0\_S0\_NH 11 REMEMBER TO CHANGE "The number of feat ures" above IF BIGGER LIST ****************** ****** file\_list.txt ****** Phenol Piperonal prazikvantel R-Seudenol R-Sulcatol S-6-Methyl santene simanneal spirodioxaundecane terfenadin tiazotienol 2-chloro-4,6-diamino-1,3,5-triazine 2-chloro-4-hydroxy-6-amino-1,3,5-triazine 2-chloroethanol 2-hydroxy-4,6-diamino-1,3,5-triazine 2-hydroxyglutarate 4-Methylheptan-3-ol Amphetamine ar0016 atrazine Benalcohol Benalcohol bensatropin Benzaldehyde Benzoic-acid beta-D-Gal budesonid bupivakain Coniine D-3-hydroxyproline Disulfiram Dopamine D-tartarate Epinaphrine exo-Brevicomin flumazenil Frontalin fysostigmin Ibuprofen isopropylammelide karbamazepin kokain S-sulcatol benzocaine alpha\_d\_galactase tyrosine 2,4-dihydroxy-6-amino-1,3,5-triazine linoleate lofepramin losartan maprotilin m-Cresol meklozin Mescaline metadon morfin myo-inositol Nicotine Nicotine2 noskapin oxotremorin Pentachlorophenol ****************** ****** READ\_ME.txt ****** \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# A \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# One common error is for the function "verify\_frame\_content". Ofte n it is enough to just click "run" again (some browsers). But the time delay for frame r eloading must also be less then the time parameter in the r ow: window.setTimeout(function()\{mega2(bitstrings,f\_ligands,f\_ex,ang le\_intervals,dist\_intervals,groups,files,g\_commands, saved) ;\},200); ...in the document functions/mega2.txt 200 msek is probably enough on a fast browser and when all files are loaded offline. In other cases, it can be a good idea t o use higher values. Other functions which use this kind of deley is the JavaScript in the reloaded alt.htm, and file functions/mega0.txt and functions/mega1.txt. \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# B \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# In order to introduce a new feature or functional group, you have to make changes at three locations. If you have forgot to make theese changes, the fallowing error wi ll typically occur: Error Type \#undefined\# ‰r null eller inte ett objekt Function Name place\_bits Document Name file://C:WINDOWSSkrivbordspecial-saml-manipalt.h tm Error on Row 91 " tupp2=temp.split(" "); temp=slutmatrix[n][m][3]; tupp3=temp.split(" "); temp=slutmatrix[n][m][4]; tupp4=temp.split(" "); " The changes you have to make is: 1) In intervalspec.txt at two places: a) X =the number of origin features b) Put the feature in the list with a GROUP number $<$= "the number of deposit groups" 2) In the file "feature\_list.txt" with a FEATURE number $<$= "the n umber of origin features" according to intervalspec.txt 3) In functions/recognize\_features.txt you must define the group for a unique pattern. If you want to know a pattern in a mo lecule, put in parent.right.document.write(patterns) as row 1 in the function and make a run as "single molecule" to retr ieve all patterns. \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# C \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# If "the number of origin features" in the file "feature\_list.txt" is set higher then the fallowing number of rows beneath (w hich must not happen), this error occurs: Error Type \#0\# ‰r null eller inte ett objekt Function Name mega1 Document Name file://C:WINDOWSSkrivbordspecial-saml-manipalt.h tm Error on Row 40 " for(n=startrow;n$<$endrow;n++)\{ maxg=Math.max(maxg,rmatrix[n][0]); \} " \#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\#\# ****************** \bye \bye