changeset 0:bb5365381c8f draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
author bgruening
date Wed, 02 Oct 2019 12:57:54 -0400
parents
children 8eab6d2b7bdf
files sucos.py sucos_cluster.py sucos_macros.xml sucos_max.py sucos_max.xml test-data/cluster1.sdf test-data/cluster2.sdf test-data/cluster3.sdf test-data/cluster4.sdf test-data/cluster5.sdf test-data/cluster6.sdf test-data/split_1.sdf test-data/split_2.sdf test-data/split_3.sdf test-data/split_4.sdf test-data/sucos_cluster.sdf test-data/sucos_inputs.sdf test-data/sucos_refmol.mol utils.py
diffstat 19 files changed, 6258 insertions(+), 0 deletions(-) [+]
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/sucos.py	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,202 @@
+#!/usr/bin/env python
+"""
+Basic SuCOS scoring. Allows a set of molecules from a SD file to be overlayed to a reference molecule,
+with the resulting scores being written as properties in the output SD file.
+
+SuCOS is the work of Susan Leung.
+GitHub: https://github.com/susanhleung/SuCOS
+Publication: https://doi.org/10.26434/chemrxiv.8100203.v1
+"""
+
+from __future__ import print_function
+import argparse, os, sys, gzip
+import numpy as np
+from rdkit import Chem, rdBase, RDConfig
+from rdkit.Chem import AllChem, rdShapeHelpers
+from rdkit.Chem.FeatMaps import FeatMaps
+import utils
+
+
+### start function definitions #########################################
+
+# Setting up the features to use in FeatureMap
+fdef = AllChem.BuildFeatureFactory(os.path.join(RDConfig.RDDataDir, 'BaseFeatures.fdef'))
+
+fmParams = {}
+for k in fdef.GetFeatureFamilies():
+    fparams = FeatMaps.FeatMapParams()
+    fmParams[k] = fparams
+
+keep = ('Donor', 'Acceptor', 'NegIonizable', 'PosIonizable', 'ZnBinder',
+        'Aromatic', 'Hydrophobe', 'LumpedHydrophobe')
+
+def filterFeature(f):
+    result = f.GetFamily() in keep
+    # TODO - nothing ever seems to be filtered. Is this expected?
+    if not result:
+        utils.log("Filtered out feature type", f.GetFamily())
+    return result
+
+def getRawFeatures(mol):
+
+    rawFeats = fdef.GetFeaturesForMol(mol)
+    # filter that list down to only include the ones we're interested in
+    filtered = list(filter(filterFeature, rawFeats))
+    return filtered
+
+def get_FeatureMapScore(small_feats, large_feats, tani=False, score_mode=FeatMaps.FeatMapScoreMode.All):
+    """
+    Generate the feature map score.
+
+    :param small_feats:
+    :param large_feats:
+    :param tani:
+    :return:
+    """
+
+    featLists = []
+    for rawFeats in [small_feats, large_feats]:
+        # filter that list down to only include the ones we're interested in
+        featLists.append(rawFeats)
+    fms = [FeatMaps.FeatMap(feats=x, weights=[1] * len(x), params=fmParams) for x in featLists]
+    # set the score mode
+    fms[0].scoreMode = score_mode
+
+    try:
+        if tani:
+            c = fms[0].ScoreFeats(featLists[1])
+            A = fms[0].GetNumFeatures()
+            B = len(featLists[1])
+            if B != fms[1].GetNumFeatures():
+                utils.log("Why isn't B equal to number of features...?!")
+            tani_score = float(c) / (A+B-c)
+            return tani_score
+        else:
+            fm_score = fms[0].ScoreFeats(featLists[1]) / min(fms[0].GetNumFeatures(), len(featLists[1]))
+            return fm_score
+    except ZeroDivisionError:
+        utils.log("ZeroDivisionError")
+        return 0
+
+    if tani:
+        tani_score = float(c) / (A+B-c)
+        return tani_score
+    else:
+        fm_score = fms[0].ScoreFeats(featLists[1]) / min(fms[0].GetNumFeatures(), len(featLists[1]))
+        return fm_score
+
+
+def get_SucosScore(ref_mol, query_mol, tani=False, ref_features=None, query_features=None, score_mode=FeatMaps.FeatMapScoreMode.All):
+    """
+    This is the key function that calculates the SuCOS scores and is expected to be called from other modules.
+    To improve performance you can pre-calculate the features and pass them in as optional parameters to avoid having
+    to recalculate them. Use the getRawFeatures function to pre-calculate the features.
+
+    :param ref_mol: The reference molecule to compare to
+    :param query_mol: The molecule to align to the reference
+    :param tani: Whether to calculate Tanimoto distances
+    :param ref_features: An optional feature map for the reference molecule, avoiding the need to re-calculate it.
+    :param query_features: An optional feature map for the query molecule, avoiding the need to re-calculate it.
+    :return: A tuple of 3 values. 1 the sucos score, 2 the feature map score,
+        3 the Tanimoto distance or 1 minus the protrude distance
+    """
+
+    if not ref_features:
+        ref_features = getRawFeatures(ref_mol)
+    if not query_features:
+        query_features = getRawFeatures(query_mol)
+
+    fm_score = get_FeatureMapScore(ref_features, query_features, tani, score_mode)
+    fm_score = np.clip(fm_score, 0, 1)
+
+    if tani:
+        tani_sim = 1 - float(rdShapeHelpers.ShapeTanimotoDist(ref_mol, query_mol))
+        tani_sim = np.clip(tani_sim, 0, 1)
+        SuCOS_score = 0.5*fm_score + 0.5*tani_sim
+        return SuCOS_score, fm_score, tani_sim
+    else:
+        protrude_dist = rdShapeHelpers.ShapeProtrudeDist(ref_mol, query_mol, allowReordering=False)
+        protrude_dist = np.clip(protrude_dist, 0, 1)
+        protrude_val = 1.0 - protrude_dist
+        SuCOS_score = 0.5 * fm_score + 0.5 * protrude_val
+        return SuCOS_score, fm_score, protrude_val
+
+def process(refmol_filename, inputs_filename, outputs_filename, refmol_index=None,
+            refmol_format=None, tani=False, score_mode=FeatMaps.FeatMapScoreMode.All):
+
+    ref_mol = utils.read_single_molecule(refmol_filename, index=refmol_index, format=refmol_format)
+    #utils.log("Reference mol has", ref_mol.GetNumHeavyAtoms(), "heavy atoms")
+    ref_features = getRawFeatures(ref_mol)
+
+    input_file = utils.open_file_for_reading(inputs_filename)
+    suppl = Chem.ForwardSDMolSupplier(input_file)
+    output_file = utils.open_file_for_writing(outputs_filename)
+    writer = Chem.SDWriter(output_file)
+
+    count = 0
+    total = 0
+    errors = 0
+    for mol in suppl:
+        count +=1
+        if mol is None:
+            continue
+        #utils.log("Mol has", str(mol.GetNumHeavyAtoms()), "heavy atoms")
+        try:
+            sucos_score, fm_score, val3 = get_SucosScore(ref_mol, mol, tani=tani, ref_features=ref_features, score_mode=score_mode)
+            mol.SetDoubleProp("SuCOS_Score", sucos_score)
+            mol.SetDoubleProp("SuCOS_FeatureMap_Score", fm_score)
+            if tani:
+                mol.SetDoubleProp("SuCOS_Tanimoto_Score", val3)
+            else:
+                mol.SetDoubleProp("SuCOS_Protrude_Score", val3)
+            utils.log("Scores:", sucos_score, fm_score, val3)
+            writer.write(mol)
+            total +=1
+        except ValueError as e:
+            errors +=1
+            utils.log("Molecule", count, "failed to score:", e.message)
+
+    input_file.close()
+    writer.flush()
+    writer.close()
+    output_file.close()
+
+    utils.log("Completed.", total, "processed, ", count, "succeeded, ", errors, "errors")
+
+def parse_score_mode(value):
+    if value == None or value == 'all':
+        return FeatMaps.FeatMapScoreMode.All
+    elif value == 'closest':
+        return FeatMaps.FeatMapScoreMode.Closest
+    elif value == 'best':
+        return FeatMaps.FeatMapScoreMode.Best
+    else:
+        raise ValueError(value + " is not a valid scoring mode option")
+
+
+### start main execution #########################################
+
+def main():
+
+    parser = argparse.ArgumentParser(description='SuCOS with RDKit')
+    parser.add_argument('-i', '--input', help='Input file in SDF format. Can be gzipped (*.gz).')
+    parser.add_argument('-r', '--refmol', help='Molecule to compare against in Molfile (.mol) or SDF (.sdf) format')
+    parser.add_argument('--refmol-format', help="Format for the reference molecule (mol or sdf). " +
+                                                "Only needed if files don't have the expected extensions")
+    parser.add_argument('--refmolidx', help='Reference molecule index in SD file if not the first', type=int, default=1)
+    parser.add_argument('-o', '--output', help='Output file in SDF format. Can be gzipped (*.gz).')
+    parser.add_argument('--tanimoto', action='store_true', help='Include Tanimoto distance in score')
+    parser.add_argument('--score_mode', choices=['all', 'closest', 'best'],
+                        help="choose the scoring mode for the feature map, default is 'all'.")
+
+    args = parser.parse_args()
+    utils.log("SuCOS Args: ", args)
+
+    score_mode = parse_score_mode(args.score_mode)
+
+    process(args.refmol, args.input, args.output, refmol_index=args.refmolidx,
+            refmol_format=args.refmol_format, tani=args.tanimoto, score_mode=score_mode)
+
+
+if __name__ == "__main__":
+    main()
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/sucos_cluster.py	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,134 @@
+#!/usr/bin/env python
+"""
+Cluster a set of molecules based on their 3D overlays as determined by the SuCOS score.
+
+This will generate a set of SD files, one for each cluster of molecules (presumably corresponding to a
+binding pocket in the protein target).
+
+
+SuCOS is the work of Susan Leung.
+GitHub: https://github.com/susanhleung/SuCOS
+Publication: https://doi.org/10.26434/chemrxiv.8100203.v1
+"""
+
+import sucos, utils
+import argparse, gzip
+from rdkit import Chem
+import numpy as np
+import pandas as pd
+from scipy.cluster.hierarchy import linkage, fcluster
+
+### start main execution #########################################
+
+
+def calc_distance_matrix(mols):
+    """
+    Calculate a full distance matrix for the given molecules. Identical molecules get a score of 0.0 with the maximum
+    distance possible being 1.0.
+    :param mols: A list of molecules. It must be possible to iterate through this list multiple times
+    :return: A NxN 2D array of distance scores, with N being the number of molecules in the input
+    """
+
+    # TODO - do we need to calculate both sides of the matrix? Tanimoto is supposed to be a symmetric distance measure,
+    #  but the matrix that is generated does not seem to be symmetric.
+
+    mol_fm_tuples = []
+    for mol in mols:
+        features = sucos.getRawFeatures(mol)
+        mol_fm_tuples.append((mol, features))
+
+    matrix = []
+    for tuple1 in mol_fm_tuples:
+        tmp = []
+        for tuple2 in mol_fm_tuples:
+            if tuple1[0] == tuple2[0]:
+                tmp.append(0.0)
+            else:
+                #utils.log("Calculating SuCOS between", mol1, mol2)
+                sucos_score, fm_score, tani_score = sucos.get_SucosScore(tuple1[0], tuple2[0],
+                    tani=True, ref_features=tuple1[1], query_features=tuple2[1])
+                tmp.append(1.0 - sucos_score)
+        matrix.append(tmp)
+
+
+    return matrix
+
+
+def cluster(matrix, threshold=0.8):
+    """
+    Cluster the supplied distance matrix returning an array of clusters.
+    :param matrix: the distance matrix, as calculated with the calc_distance_matrix function.
+    :param threshold: The clustering cuttoff. The default of 0.8 is a reasonable value to use.
+    :return: An array of clusters, each cluster being an array of the indices from the matrix.
+    """
+
+    indexes = [x for x in range(0, len(matrix))]
+    cols = [x for x in range(0, len(matrix[0]))]
+    #utils.log("indexes", indexes)
+    #utils.log("cols", cols)
+    df = pd.DataFrame(matrix, columns=cols, index=indexes)
+    utils.log("DataFrame:", df.shape)
+    #utils.log(df)
+    indices = np.triu_indices(df.shape[0], k=1)
+    #utils.log("Indices:", indices)
+    t = np.array(df)[indices]
+    Z = linkage(t, 'average')
+    lig_clusters = []
+    cluster_arr = fcluster(Z, t=threshold, criterion='distance')
+    for i in range(np.amax(cluster_arr)):
+        clus = df.columns[np.argwhere(cluster_arr==i+1)]
+        lig_clusters.append([x[0] for x in clus.tolist()])
+
+    utils.log("Clusters", lig_clusters)
+    return lig_clusters
+
+def write_clusters_to_sdfs(mols, clusters, basename, gzip=False):
+    """
+    Write the molecules to SDF files, 1 file for each cluster.
+    :param mols The molecules to write:
+    :param clusters The clusters, as returned by the cluster function:
+    :param basename The basename for the file name. e.g. if basename is 'output' then files like
+    output1.sdf, output2.sdf will be written:
+    :param gzip Whether to gzip the output
+    :return:
+    """
+
+    i = 0
+    for cluster in clusters:
+        i += 1
+        filename = basename + str(i) + ".sdf"
+        if gzip:
+            filename += ".gz"
+        utils.log("Writing ", len(cluster), "molecules in cluster", i, "to file", filename)
+        output_file = utils.open_file_for_writing(filename)
+        writer = Chem.SDWriter(output_file)
+        for index in cluster:
+            mol = mols[index]
+            writer.write(mol)
+        writer.flush()
+        writer.close()
+        output_file.close()
+
+
+
+def main():
+    parser = argparse.ArgumentParser(description='Clustering with SuCOS and RDKit')
+    parser.add_argument('-i', '--input', help='Input file in SDF format. Can be gzipped (*.gz).')
+    parser.add_argument('-o', '--output', default="cluster", help="Base name for output files in SDF format. " +
+                                               "e.g. if value is 'output' then files like output1.sdf, output2.sdf will be created")
+    parser.add_argument('--gzip', action='store_true', help='Gzip the outputs generating files like output1.sdf.gz, output2.sdf.gz')
+    parser.add_argument('-t', '--threshold', type=float, default=0.8, help='Clustering threshold')
+
+    args = parser.parse_args()
+    utils.log("SuCOS Cluster Args: ", args)
+
+    input_file = utils.open_file_for_reading(args.input)
+    suppl = Chem.ForwardSDMolSupplier(input_file)
+    mols = list(suppl)
+    matrix = calc_distance_matrix(mols)
+    clusters = cluster(matrix, threshold=args.threshold)
+    write_clusters_to_sdfs(mols, clusters, args.output, gzip=args.gzip)
+
+
+if __name__ == "__main__":
+    main()
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/sucos_macros.xml	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,19 @@
+<macros>
+    <xml name="citations">
+        <citations>
+            <citation type="doi">10.26434/chemrxiv.8100203.v1</citation>
+            <citation type="bibtex">
+                @article{rdkit,
+                author = {Greg Landrum and others},
+                title = {RDKit: Open-source cheminformatics},
+                url ={http://www.rdkit.org}
+                }</citation>
+        </citations>
+    </xml>
+    <xml name="requirements">
+        <requirements>
+            <requirement type="package" version="2019.03.2.0">rdkit</requirement>
+            <yield />
+        </requirements>
+    </xml>
+</macros>
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/sucos_max.py	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,154 @@
+#!/usr/bin/env python
+"""
+Assess ligands against a second set of molecules using SuCOS scores.
+This is a quite specialised function that is designed to take a set of potential follow up
+compounds and compare them to a set of clustered fragment hits to help identify which follow up
+ligands best map to the binding space of the hits.
+
+The clustering of the fragment hits is expected to be performed with the sucos_cluster.py module
+and will generate a set of SD files, one for each cluster of hits (presumably corresponding to a
+binding pocket in the protein target).
+
+Each molecule in the input ligands is then compared (using SuCOS) to each hit in the clusters. There
+ are different modes which determine how the ligand is assessed.
+
+In mode 'max' the hit with the best SuCOS score is identified. The output is a SD file with each of the ligands,
+with these additional fields for each molecule:
+Max_SuCOS_Score - the best score
+Max_SuCOS_FeatureMap_Score - the feature map score for the hit that has the best SuCOS score
+Max_SuCOS_Protrude_Score - the protrude volume for the hit that has the best SuCOS score
+Max_SuCOS_Cluster - the name of the cluster SD file that contains the best hit
+Max_SuCOS_Index - the index of the best hit in the SD file
+
+In mode 'cum' the sum of all the scores is calculated and reported as the following properties for each molecule:
+Cum_SuCOS_Score property: the sum of the SuCOS scores
+Cum_SuCOS_FeatureMap_Score: the sum of the feature map scores
+Cum_SuCOS_Protrude_Score: the sum of the protrude volume scores
+
+If a molecule has no alignment to any of the clustered hits (all alignment scores of zero) then it is not
+included in the results.
+
+
+SuCOS is the work of Susan Leung.
+GitHub: https://github.com/susanhleung/SuCOS
+Publication: https://doi.org/10.26434/chemrxiv.8100203.v1
+"""
+
+import sucos, utils
+import argparse, gzip, os
+from rdkit import Chem
+
+
+def process(inputfilename, clusterfilenames, outputfilename, mode):
+
+    all_clusters = {}
+    for filename in clusterfilenames:
+        cluster = []
+        cluster_file = utils.open_file_for_reading(filename)
+        suppl = Chem.ForwardSDMolSupplier(cluster_file)
+        i = 0
+        for mol in suppl:
+            i += 1
+            if not mol:
+                utils.log("WARNING: failed to generate molecule", i, "in cluster", filename)
+                continue
+            try:
+                features = sucos.getRawFeatures(mol)
+                cluster.append((mol, features))
+            except:
+                utils.log("WARNING: failed to generate features for molecule", i, "in cluster", filename)
+
+        cluster_file.close()
+        all_clusters[filename] = cluster
+
+    input_file = utils.open_file_for_reading(inputfilename)
+    suppl = Chem.ForwardSDMolSupplier(input_file)
+    output_file = utils.open_file_for_writing(outputfilename)
+    writer = Chem.SDWriter(output_file)
+
+    comparisons = 0
+    mol_num = 0
+
+    for mol in suppl:
+        mol_num += 1
+        if not mol:
+            utils.log("WARNING: failed to generate molecule", mol_num, "in input")
+            continue
+        try:
+            query_features = sucos.getRawFeatures(mol)
+        except:
+            utils.log("WARNING: failed to generate features for molecule", mol_num, "in input")
+            continue
+        scores = [0, 0, 0]
+        for clusterfilename in all_clusters:
+            cluster = all_clusters[clusterfilename]
+            index = 0
+            for entry in cluster:
+                hit = entry[0]
+                ref_features = entry[1]
+                index += 1
+                comparisons += 1
+                sucos_score, fm_score, vol_score = sucos.get_SucosScore(hit, mol,
+                    tani=False, ref_features=ref_features, query_features=query_features)
+                if mode == 'max':
+                    if sucos_score > scores[0]:
+                        scores[0] = sucos_score
+                        scores[1] = fm_score
+                        scores[2] = vol_score
+                        cluster_name = clusterfilename
+                        cluster_index = index
+                elif mode == 'cum':
+                    scores[0] += sucos_score
+                    scores[1] += fm_score
+                    scores[2] += vol_score
+                else:
+                    raise ValueError("Invalid mode: " + mode)
+
+        if scores[0] > 0:
+            if mode == 'max':
+                cluster_file_name_only = cluster_name.split(os.sep)[-1]
+                #utils.log("Max SuCOS:", scores[0], "FM:", scores[1], "P:", scores[2],"File:", cluster_file_name_only, "Index:", cluster_index)
+                mol.SetDoubleProp("Max_SuCOS_Score", scores[0])
+                mol.SetDoubleProp("Max_SuCOS_FeatureMap_Score", scores[1])
+                mol.SetDoubleProp("Max_SuCOS_Protrude_Score", scores[2])
+                mol.SetProp("Max_SuCOS_Cluster", cluster_file_name_only)
+                mol.SetIntProp("Max_SuCOS_Index", cluster_index)
+
+            else:
+                #utils.log("Cum SuCOS:", scores[0], "FM:", scores[1], "P:", scores[2])
+                mol.SetDoubleProp("Cum_SuCOS_Score", scores[0])
+                mol.SetDoubleProp("Cum_SuCOS_FeatureMap_Score", scores[1])
+                mol.SetDoubleProp("Cum_SuCOS_Protrude_Score", scores[2])
+
+            writer.write(mol)
+
+        else:
+            utils.log("Molecule", mol_num, "did not overlay. Omitting from results")
+
+
+    input_file.close()
+    writer.flush()
+    writer.close()
+    output_file.close()
+
+    utils.log("Completed", comparisons, "comparisons")
+
+
+### start main execution #########################################
+
+def main():
+    parser = argparse.ArgumentParser(description='Max SuCOS scores with RDKit')
+    parser.add_argument('-i', '--input', help='Input file to score in SDF format. Can be gzipped (*.gz).')
+    parser.add_argument('-o', '--output', help='Output file in SDF format. Can be gzipped (*.gz).')
+    parser.add_argument('-m', '--mode', choices=['max', 'cum'],
+                        default='max', help='Score mode: max = best score, cum = sum of all scores')
+    parser.add_argument('clusters', nargs='*', help="One or more SDF files with the clustered hits")
+
+    args = parser.parse_args()
+    utils.log("Max SuCOS Args: ", args)
+
+    process(args.input, args.clusters, args.output, args.mode)
+
+
+if __name__ == "__main__":
+    main()
\ No newline at end of file
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/sucos_max.xml	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,85 @@
+<tool id="sucos_max_score" name="Max SuCOS score" version="0.1">
+    <description>- determine maximum SuCOS score of ligands against clustered fragment hits</description>
+    <macros>
+        <import>sucos_macros.xml</import>
+    </macros>
+    <expand macro="requirements"/>
+    <command detect_errors="aggressive"><![CDATA[
+        python '$__tool_directory__/sucos_max.py'
+            -i '$input'
+            -o '$output'
+            -m $mode
+        #for $cluster in $clusters
+            '$cluster'
+        #end for
+    ]]></command>
+    <inputs>
+        <param name="input" type="data" format="sdf" label="Ligands to be scored" help="Input in SDF format." />
+        <param name="clusters" type="data" format="sdf" multiple="true" label="Set of clusters to score against" help="Clusters in SDF format." />
+        <param name="mode" type="select" value="max" label="Mode">
+            <option value="max">Max score</option>
+            <option value="cum">Cumulative score</option>
+        </param>
+    </inputs>
+    <outputs>
+        <data format="sdf" name="output" label="The scored ligands"/>
+    </outputs>
+    <tests>
+        <test>
+            <param name="input" ftype="sdf" value="sucos_cluster.sdf"/>
+            <param name="clusters" ftype="sdf" value="cluster1.sdf,cluster2.sdf,cluster3.sdf,cluster4.sdf,cluster5.sdf,cluster6.sdf"/>
+            <param name="mode" value="max"/>
+            <output name="output" ftype="sdf">
+                <assert_contents>
+                    <has_text text="Max_SuCOS_Score" />
+                </assert_contents>
+            </output>
+        </test>
+        <test>
+            <param name="input" ftype="sdf" value="sucos_cluster.sdf"/>
+            <param name="clusters" ftype="sdf" value="cluster1.sdf,cluster2.sdf,cluster3.sdf,cluster4.sdf,cluster5.sdf,cluster6.sdf"/>
+            <param name="mode" value="cum"/>
+            <output name="output" ftype="sdf">
+                <assert_contents>
+                    <has_text text="Cum_SuCOS_Score" />
+                </assert_contents>
+            </output>
+        </test>
+    </tests>
+    <help><![CDATA[
+
+.. class:: infomark
+
+**What it does**
+
+This tool determines the maximum SuCOS score of ligands, presumed to be potential follow on compounds, compared to a
+set of clustered reference compounds, presumed to be fragment screening hits. Each ligand to be scored is compared to
+all of the reference compounds with the highest score being recorded, along with the cluster it came from and the index
+of the molecule within that cluster.
+
+The original SuCOS code is on GitHub_ under a MIT license. The SuCOS work is described here_.
+
+.. _GitHub: https://github.com/susanhleung/SuCOS
+.. _here: https://chemrxiv.org/articles/SuCOS_is_Better_than_RMSD_for_Evaluating_Fragment_Elaboration_and_Docking_Poses/8100203
+
+.. class:: infomark
+
+**Input**
+
+The clustered reference compounds are likely to have been generated using the "Cluster ligands using SuCOS" tool and
+will comprise a SDF format file for each cluster. The ligands to be scored are supplied in a SDF file.
+
+.. class:: infomark
+
+**Output**
+
+The same SD file as the input ligands with a "Max_SuCOS_Score" property added containing the best (maximum) SuCOS score
+along with the "Max_SuCOS_FeatureMap_Score" and "Max_SuCOS_Tanimoto_Score" of that comparison.
+
+In addition, the "Max_SuCOS_Cluster" field shows the name of the cluster file that contained the molecule with this best 
+score and the "Max_SuCOS_Index" shows the index (first record is index 1) of that molecule in the file.
+
+    ]]></help>
+    <expand macro="citations"/>
+</tool>
+
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cluster1.sdf	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,77 @@
+
+     RDKit          3D
+
+ 16 18  0  0  0  0  0  0  0  0999 V2000
+   19.9510   12.4320   19.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.0820   11.0800   19.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.2110   12.9210   21.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.4730   10.2080   20.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.6070   12.0470   22.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.7310   10.6920   21.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.8690   12.5020   23.5750 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.1210    9.8120   22.9630 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.2630   11.6100   24.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.3860   10.2600   24.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.5170   12.0970   25.8880 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7700    9.2670   25.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
+   20.6720   13.9160   27.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.3000   12.6550   27.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7880   13.5100   26.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.8880   11.5200   27.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  1  1  0
+  4  2  1  0
+  5  3  2  0
+  6  4  2  0
+  6  5  1  0
+  7  5  1  0
+  8  6  1  0
+  9  7  2  0
+ 10  8  2  0
+ 10  9  1  0
+ 11  9  1  0
+ 12 10  1  0
+ 14 13  1  0
+ 15 13  1  0
+ 15 11  1  0
+ 16 11  1  0
+ 16 14  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 15 16  0  0  0  0  0  0  0  0999 V2000
+   18.6370   11.5460   19.0470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   19.3410   11.4910   20.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.1300   12.5410   21.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.1120   10.3920   20.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.7080   12.5060   22.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.6710   10.3800   22.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.4820   11.4070   23.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.4530    9.4460   22.7560 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7320    9.9040   23.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.1510   11.1000   24.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5310    9.1910   24.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.2170   11.9110   25.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.4620   11.2450   26.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.0350   11.5770   27.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.9480   12.9640   28.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  2  0
+  4  2  1  0
+  5  3  1  0
+  6  4  2  0
+  7  6  1  0
+  7  5  2  0
+  8  6  1  0
+  9  8  2  0
+ 10  9  1  0
+ 10  7  1  0
+ 11  9  1  0
+ 12 10  1  0
+ 13 12  1  0
+ 14 13  1  0
+ 15 14  1  0
+M  END
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cluster2.sdf	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,167 @@
+
+     RDKit          3D
+
+ 10 10  0  0  0  0  0  0  0  0999 V2000
+   24.4730   11.1990   19.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.5530   12.0600   20.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.9840   11.0460   18.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8330   10.4330   20.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.1360   12.7690   19.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.5550   11.7420   17.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3160   10.6870   21.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.6290   12.6010   17.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.6740   10.0940   22.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
+   26.1850   13.2880   16.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  1  1  0
+  4  1  1  0
+  5  2  1  0
+  6  3  2  0
+  7  4  1  0
+  8  6  1  0
+  8  5  2  0
+  9  7  1  0
+ 10  8  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 11 11  0  0  0  0  0  0  0  0999 V2000
+   23.8350   12.2020   19.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.4520   11.9220   18.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.0420   12.8700   19.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9370   11.8100   20.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.2680   12.2940   17.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.8750   13.2520   18.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.8350   10.2970   20.9620 C   0  0  1  0  0  0  0  0  0  0  0  0
+   25.4680   12.9560   17.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1570    9.7480   21.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7030    9.9910   21.9220 N   0  0  0  0  0  0  0  0  0  0  0  0
+   26.2630   13.3220   16.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  1  1  0
+  4  1  1  0
+  5  2  1  0
+  6  3  2  0
+  7  4  1  0
+  8  6  1  0
+  8  5  2  0
+  7  9  1  1
+ 10  7  1  0
+ 11  8  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 12 12  0  0  0  0  0  0  0  0999 V2000
+   26.5880   11.6480   19.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.9260   11.0670   20.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.8770   11.8420   17.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.0300   12.0720   19.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.5820   10.6900   20.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.5420   11.4720   17.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.4990   12.4120   16.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.9860   10.8940   19.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8950   10.8910   18.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8700   10.0590   21.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.8110   11.0000   21.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.6380   10.2010   22.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  1  1  0
+  4  1  1  0
+  5  2  1  0
+  6  3  2  0
+  7  3  1  0
+  8  4  1  0
+  9  5  2  0
+  9  6  1  0
+ 10  5  1  0
+ 11 10  1  0
+ 12 11  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+   26.3090   11.5670   19.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.7750   11.8580   19.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.5460   10.8930   20.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.6820   11.9660   17.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.9150   13.1100   20.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.4910   10.6030   19.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1900   10.6200   19.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.3290   11.7060   17.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.3920   12.6330   16.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.3630   13.3270   20.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.8080   10.8590   20.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.5890   11.0260   18.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3960    9.8840   20.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.7810   12.1210   21.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.0220   10.5180   21.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.2950    9.8120   22.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  1  2  0
+  4  1  1  0
+  5  2  1  0
+  6  2  1  0
+  7  3  1  0
+  8  4  2  0
+  9  4  1  0
+ 10  5  1  0
+ 11  6  1  0
+ 12  7  2  0
+ 12  8  1  0
+ 13  7  1  0
+ 14 11  1  0
+ 14 10  1  0
+ 15 13  1  0
+ 16 15  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 20  0  0  0  0  0  0  0  0999 V2000
+   28.6970   10.5240   20.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.9220   11.6800   20.9560 N   0  0  0  0  0  0  0  0  0  0  0  0
+   28.7880   12.6650   21.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.0810   12.2010   19.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.4190   13.2930   19.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
+   26.6450   13.8320   18.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.4810   13.2870   17.9980 N   0  0  0  0  0  0  0  0  0  0  0  0
+   25.0290   12.1840   18.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.7860   11.6150   18.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3430   10.5040   18.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1080    9.9180   19.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.3250   10.4360   20.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.8200   11.5870   19.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.1160   14.9710   17.6690 N   0  0  0  0  0  0  0  0  0  0  0  0
+   27.3480   16.1150   18.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.6660   17.2890   17.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.8670   16.9430   16.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.3130   15.5200   16.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  1  0
+  4  2  1  0
+  5  4  2  0
+  6  5  1  0
+  7  6  2  0
+  8  7  1  0
+  9  8  2  0
+ 10  9  1  0
+ 11 10  2  0
+ 12 11  1  0
+ 13 12  2  0
+ 13  8  1  0
+ 13  4  1  0
+ 14  6  1  0
+ 15 14  1  0
+ 16 15  1  0
+ 17 16  1  0
+ 18 14  1  0
+ 18 17  1  0
+M  END
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cluster3.sdf	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,1024 @@
+
+     RDKit          3D
+
+ 19 20  0  0  0  0  0  0  0  0999 V2000
+   25.8690   10.6750   17.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.7660   11.4770   18.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1650   12.4880   17.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1480   13.2570   18.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7300   13.0010   19.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.6190   13.8450   20.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3280   11.9670   20.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9000   11.7560   21.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1990   10.4520   22.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3800   10.3250   23.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
+   22.7510    9.1510   24.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5930   11.5910   24.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.2540   11.3630   25.7760 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5710   12.5910   26.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.1760   12.4110   28.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.7810   12.0710   28.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
+   20.5060   10.8660   27.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.8170   11.0700   25.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.3600   11.2090   19.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  2  0
+  4  3  1  0
+  5  4  2  0
+  6  5  1  0
+  7  5  1  0
+  8  7  1  0
+  9  8  1  0
+ 10  9  1  0
+ 10 11  1  1
+ 12 10  1  0
+ 13 12  1  0
+ 14 13  1  0
+ 15 14  1  0
+ 16 15  1  0
+ 17 16  1  0
+ 18 17  1  0
+ 18 13  1  0
+ 19  7  2  0
+ 19  2  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 11 12  0  0  0  0  0  0  0  0999 V2000
+   22.8090    9.2070   24.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4710   10.1080   23.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.8900    9.6340   22.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.5680   10.5170   21.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7580   11.8790   21.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3130   12.3920   22.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5210   13.7530   22.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.0810   14.2110   23.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.4470   13.3190   24.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.2450   11.9700   24.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6750   11.4850   23.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  2  0
+  4  3  1  0
+  5  4  2  0
+  6  5  1  0
+  7  6  2  0
+  8  7  1  0
+  9  8  2  0
+ 10  9  1  0
+ 11  2  1  0
+ 11 10  2  0
+ 11  6  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 11 12  0  0  0  0  0  0  0  0999 V2000
+   22.7770    9.1670   24.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4280   10.0140   24.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6770   11.3690   24.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.2930   12.2600   23.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.6430   11.7880   22.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.2220   12.6270   21.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.5740   12.1120   20.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.3400   10.7540   19.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.7580    9.9010   20.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.4090   10.3980   22.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7960    9.5320   23.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  2  0
+  4  3  1  0
+  5  4  2  0
+  6  5  1  0
+  7  6  2  0
+  8  7  1  0
+  9  8  2  0
+ 10  9  1  0
+ 10  5  1  0
+ 11 10  2  0
+ 11  2  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 15 16  0  0  0  0  0  0  0  0999 V2000
+   22.4510    9.0090   24.4670 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5180   10.3550   24.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9990   11.2350   24.9790 N   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1030   12.5320   24.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7060   13.0330   23.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.1940   12.1570   22.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.0810   10.8000   22.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.5800    9.9040   21.8960 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.5550   10.3020   20.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9570   10.4800   19.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.0930   10.2030   20.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.3650   10.3660   20.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.5090   10.8070   18.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.3830   11.0830   18.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1090   10.9240   18.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  2  0
+  4  3  1  0
+  5  4  2  0
+  6  5  1  0
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+  8  7  1  0
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+ 11 10  2  0
+ 12 11  1  0
+ 13 12  2  0
+ 14 13  1  0
+ 15 10  1  0
+ 15 14  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 14 15  0  0  0  0  0  0  0  0999 V2000
+   25.2210   12.3240   18.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.2950   10.9960   18.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.3010   10.4520   19.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.2220   11.2280   19.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   21.7420    9.8660   24.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1460    9.4340   24.4920 N   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1030   10.3610   23.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8510   10.3500   22.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1570   12.5620   19.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1500   13.1090   18.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.1900   12.8500   17.2940 F   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  2  1  0
+  4  3  2  0
+  5  4  1  0
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+ 11 10  1  0
+ 11  6  1  0
+ 12  4  1  0
+ 13 12  2  0
+ 13  1  1  0
+ 14  1  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 20  0  0  0  0  0  0  0  0999 V2000
+   22.7740    9.2060   24.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6730   10.1680   23.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.5410   12.4950   23.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4360   12.1560   21.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4390   10.8180   21.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3390   10.4160   20.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.4770    9.5130   19.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.8250   10.1870   19.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.0890   11.2540   18.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.3260   11.8750   18.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   28.6590   11.7950   19.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.1750   10.9440   20.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.2120   10.0690   21.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
+   27.0680   10.3360   20.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.8240    9.7170   20.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5470    9.8480   22.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  2  0
+  4  3  1  0
+  5  4  2  0
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+ 16 15  1  0
+ 16 12  1  0
+ 17 16  2  0
+ 17  9  1  0
+ 18  6  2  0
+ 18  2  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 21 23  0  0  0  0  0  0  0  0999 V2000
+   22.6900    9.3460   24.4820 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7870   10.6500   24.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   28.4890    9.9800   21.3850 N   0  0  0  0  0  0  0  0  0  0  0  0
+   27.2660   10.0830   20.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
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+ 17 16  2  0
+ 18 17  1  0
+ 19 18  2  0
+ 20 19  1  0
+ 21 16  1  0
+ 21 20  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 11 11  0  0  0  0  0  0  0  0999 V2000
+   22.7740   12.1470   21.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7850   10.8240   21.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.9020   10.2670   20.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.2600   10.6130   19.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.6380   13.7910   23.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
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+  8  2  1  0
+  9  8  1  0
+ 10  9  1  0
+ 11  3  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 22 25  0  0  0  0  0  0  0  0999 V2000
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+   22.7070    8.9480   24.6890 N   0  0  0  0  0  0  0  0  0  0  0  0
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+  3  1  2  0
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+ 18 17  2  0
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+ 20 19  2  0
+ 21 20  1  0
+ 22 17  1  0
+ 22 21  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 17 17  0  0  0  0  0  0  0  0999 V2000
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+  4  2  1  0
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+ 17  3  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
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+  3  2  2  0
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+ 13 12  1  0
+ 14 13  2  0
+ 15  1  1  0
+ 15 14  1  0
+ 16 15  2  0
+ 16 11  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 17 18  0  0  0  0  0  0  0  0999 V2000
+   25.3290   10.4220   19.4450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   21.8630   10.2850   24.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7910   10.8780   25.7630 N   0  0  0  0  0  0  0  0  0  0  0  0
+   19.3810   12.4340   23.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
+   20.2730   11.7550   24.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.9910   10.7760   23.6530 N   0  0  0  0  0  0  0  0  0  0  0  0
+   20.7520   11.8870   25.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7100    9.3050   24.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
+   19.5480   11.5280   26.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.3220   13.3140   25.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.8570   10.3260   22.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.8180   11.0860   21.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.5520   12.4460   21.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4570   13.1680   20.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.6300   12.5320   19.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.9010   11.1800   20.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9980   10.4540   20.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
+  3  2  1  0
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+ 14 13  1  0
+ 15 14  2  0
+ 16  1  1  0
+ 16 15  1  0
+ 17 16  2  0
+ 17 12  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 20 21  0  0  0  0  0  0  0  0999 V2000
+   18.0360   15.1780   25.0870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   22.1580    9.9560   23.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   21.2400   10.5640   21.5800 C   0  0  1  0  0  0  0  0  0  0  0  0
+   22.6590    9.2240   24.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.0010   10.7000   20.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.7110   10.4760   21.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3150   12.0980   24.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.0470   12.4840   25.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.6470   11.7740   26.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.4310   12.1180   27.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
+   18.6170   13.1760   26.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.0220   13.8920   25.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.2380   13.5470   25.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.3110    9.9210   20.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.0210   11.7480   19.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.4670   11.0980   20.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
+  3  2  1  0
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+ 16  1  1  0
+ 17 16  2  0
+ 17 12  1  0
+ 20 18  1  0
+ 20  9  1  0
+ 20 19  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 18  0  0  0  0  0  0  0  0999 V2000
+   20.6710   12.3670   19.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.3560   11.0080   19.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   20.2040   13.2140   18.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   18.9460   13.0790   18.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.8500   14.9600   16.8550 S   0  0  0  0  0  0  0  0  0  0  0  0
+   20.8860   14.2450   18.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
+   18.5460   13.9340   17.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.9520    9.8170   22.5630 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6670   10.2610   23.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.0100   11.6160   23.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5970   12.5050   22.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.0640    9.3990   24.5550 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  2  1  0
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+ 14 13  1  0
+ 15  5  1  0
+ 15 14  2  0
+ 16 13  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 14 16  0  0  0  0  0  0  0  0999 V2000
+   22.5850   11.1260   22.4670 C   0  0  1  0  0  0  0  0  0  0  0  0
+   22.4650   13.2910   21.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.5180   12.9300   23.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1760   11.1930   21.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   23.5010   10.6150   23.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.0740   12.4520   20.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   23.5150   12.7690   19.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.2170   10.4950   19.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1050   11.7710   18.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
+  4  1  1  0
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+ 12  9  1  0
+ 13 10  2  0
+ 14 13  1  0
+ 14 12  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 20  0  0  0  0  0  0  0  0999 V2000
+   23.0640   11.1570   21.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4100   11.1460   22.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
+   23.7250   10.1530   20.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   24.2690   10.4280   19.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.5300   12.6970   19.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.1960    9.6620   23.8710 C   0  0  2  0  0  0  0  0  0  0  0  0
+   24.1850   11.6950   18.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.4560   10.4360   24.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6380    9.6050   24.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
+   19.1900   10.7600   24.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
+   20.9280   10.7000   26.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3740   10.6570   23.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.0160   12.5960   22.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.3330   13.2670   21.4050 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9950   12.4010   20.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
+   18.6260   11.5710   25.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
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+  5  3  1  0
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+ 15 14  2  0
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+ 17 16  1  0
+ 17  6  2  0
+ 17  1  1  0
+ 18 11  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 20  0  0  0  0  0  0  0  0999 V2000
+   22.3040   13.8190   23.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
+   22.1100   12.5920   23.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.9440    9.3390   24.6410 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4280   10.2710   23.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.4620   12.1740   25.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.8520   11.5900   18.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.2190   11.8770   18.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   24.7320    9.8880   19.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3660    9.6010   19.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
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+  2  1  2  0
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+ 17 16  2  0
+ 17 12  1  0
+ 18 11  1  0
+ 18 10  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 19  0  0  0  0  0  0  0  0999 V2000
+   21.7710   13.6180   23.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
+   20.4480    9.9120   20.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.9580    9.7750   22.5930 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.4410   10.6590   21.5600 C   0  0  2  0  0  0  0  0  0  0  0  0
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+   23.3020   12.1300   25.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7010   12.4110   23.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.7420   11.8240   22.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5740   11.2210   20.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.6120   10.1510   20.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.8600   10.7440   19.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.0870   10.6220   20.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.2630   11.1540   19.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.2020   11.8150   18.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.9830   11.9410   17.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.8150   11.4010   18.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
+  4  2  1  6
+  4  3  1  0
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+ 15 14  1  0
+ 16 15  2  0
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+ 18 13  1  0
+ 18 17  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 19 21  0  0  0  0  0  0  0  0999 V2000
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+   20.3830    9.5620   20.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   21.4940   10.3980   21.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
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+   22.5000   11.5100   23.6070 N   0  0  0  0  0  0  0  0  0  0  0  0
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+   21.8820   12.3070   22.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.9130   11.7030   21.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5070   10.7290   20.1430 C   0  0  1  0  0  0  0  0  0  0  0  0
+   23.9330   10.4550   20.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
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+   24.8290   11.4040   19.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   25.7300   12.3320   17.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.5150   13.2000   18.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.4580   13.1710   20.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.6130   12.2730   20.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
+  4  2  1  6
+  4  3  1  0
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+  7  6  1  0
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+ 15 14  2  0
+ 16 15  1  0
+ 17 16  2  0
+ 18 17  1  0
+ 19 18  2  0
+ 19 14  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+   21.3640   10.5720   21.8100 C   0  0  1  0  0  0  0  0  0  0  0  0
+   22.5260   10.7940   20.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7650    9.7570   22.9510 N   0  0  0  0  0  0  0  0  0  0  0  0
+   20.8520   11.9280   22.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.2790    9.8280   21.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8090   10.3570   21.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3130   11.4350   19.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4050   10.1940   23.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.0020   12.7140   22.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.8880   10.5560   20.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3940   11.6280   18.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6430   11.8420   24.2920 S   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9320    9.2680   24.7800 N   0  0  0  0  0  0  0  0  0  0  0  0
+   24.6750   11.1950   19.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.7040   11.4130   18.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
+   27.1050   11.3380   18.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  1  1  0
+  4  1  1  0
+  1  5  1  6
+  6  2  2  0
+  7  2  1  0
+  8  3  2  0
+  9  4  1  0
+ 10  6  1  0
+ 11  7  2  0
+ 12  8  1  0
+ 12  9  1  0
+ 13  8  1  0
+ 14 10  2  0
+ 14 11  1  0
+ 15 14  1  0
+ 16 15  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 20 22  0  0  0  0  0  0  0  0999 V2000
+   21.9670   12.1590   22.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.0870    9.7810   22.3570 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7990   13.3470   22.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7250   10.9910   21.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4050   11.6040   23.7520 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4510   10.1860   23.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.8260    9.3810   24.5860 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7290   12.3950   24.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.2460   10.8230   21.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.8630    9.8830   20.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   18.5290    9.7390   19.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
+   17.5600   10.5330   20.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   17.9210   11.4590   21.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.2540   11.6030   21.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6070   11.2230   20.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4200   12.3320   19.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.2410   12.5470   18.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.2630   11.6640   18.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.4610   10.5600   18.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.6360   10.3370   20.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
+  3  1  2  0
+  4  2  1  0
+  4  1  1  0
+  5  1  1  0
+  6  2  1  0
+  6  5  1  0
+  7  6  2  0
+  8  5  1  0
+  4  9  1  0
+ 10  9  2  0
+ 11 10  1  0
+ 12 11  2  0
+ 13 12  1  0
+ 14  9  1  0
+ 14 13  2  0
+ 15  4  1  0
+ 16 15  2  0
+ 17 16  1  0
+ 18 17  2  0
+ 19 18  1  0
+ 20 19  2  0
+ 20 15  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 22 25  0  0  0  0  0  0  0  0999 V2000
+   23.9890   11.5960   18.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.3210   11.4640   18.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.6630   11.0960   20.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.6490   10.8840   21.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3190   11.0270   20.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9880   11.3810   19.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.2440   10.8070   21.7330 C   0  0  2  0  0  0  0  0  0  0  0  0
+   20.8520   10.8680   21.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.8540   10.6460   22.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.0450   11.6270   23.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   20.9870   12.6610   22.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3270   11.9770   22.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
+   22.7770   11.3400   23.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7260   10.0020   23.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4730    9.6360   22.5540 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9310    9.1250   24.7980 N   0  0  0  0  0  0  0  0  0  0  0  0
+   27.0780   10.9870   20.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.5170    9.9760   21.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.7840    9.9640   21.7630 N   0  0  0  0  0  0  0  0  0  0  0  0
+   29.6370   10.8810   21.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.2680   11.8600   20.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
+   28.0170   11.9450   20.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  2  1  0
+  4  3  2  0
+  5  4  1  0
+  6  5  2  0
+  6  1  1  0
+  7  5  1  6
+  8  7  1  0
+  9  8  1  0
+ 10  9  1  0
+ 11 10  1  0
+ 12 11  1  1
+ 12  7  1  0
+ 13 12  1  0
+ 14 13  1  0
+ 15  7  1  0
+ 15 14  2  0
+ 16 14  1  0
+ 17  3  1  0
+ 18 17  2  0
+ 19 18  1  0
+ 20 19  2  0
+ 21 20  1  0
+ 22 17  1  0
+ 22 21  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 19 21  0  0  0  0  0  0  0  0999 V2000
+   18.6790   10.8940   21.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.8760    9.6220   22.6190 N   0  0  0  0  0  0  0  0  0  0  0  0
+   19.3450    9.6270   21.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4790   11.8080   24.2920 S   0  0  0  0  0  0  0  0  0  0  0  0
+   19.5140   11.7630   22.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7100    9.2150   24.7670 N   0  0  0  0  0  0  0  0  0  0  0  0
+   20.5550    9.7530   20.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.8590   10.7120   20.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1020   10.1890   21.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.2620   10.3730   20.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.8630   11.5080   19.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.5800   10.5280   21.4490 C   0  0  2  0  0  0  0  0  0  0  0  0
+   20.9500   11.9060   21.9290 C   0  0  2  0  0  0  0  0  0  0  0  0
+   21.9600   12.7150   22.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3230   10.0930   23.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.0040   11.6730   18.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.2010   11.1170   19.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7570   12.0240   18.8700 F   0  0  0  0  0  0  0  0  0  0  0  0
+   26.3200   11.2980   18.4090 F   0  0  0  0  0  0  0  0  0  0  0  0
+  3  1  1  0
+  5  1  1  0
+  7  3  1  0
+  9  8  2  0
+ 10  9  1  0
+ 11  8  1  0
+ 12  7  1  0
+ 12  8  1  6
+ 12  2  1  0
+ 13 12  1  0
+ 13  5  1  1
+ 14 13  1  0
+ 14  4  1  0
+ 15  6  1  0
+ 15  2  2  0
+ 15  4  1  0
+ 16 11  2  0
+ 17 10  2  0
+ 17 16  1  0
+ 18 11  1  0
+ 19 17  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+   20.6950    9.9560   20.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.2050    9.8930   22.6900 N   0  0  0  0  0  0  0  0  0  0  0  0
+   23.0060   12.0970   24.2220 S   0  0  0  0  0  0  0  0  0  0  0  0
+   21.8910   10.6980   21.5060 C   0  0  2  0  0  0  0  0  0  0  0  0
+   22.8690    9.5480   24.8150 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.4800   12.1250   21.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5630   12.8770   22.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6270   10.3910   23.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1060   10.7640   20.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.3720   10.2320   20.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.4690   10.3640   20.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.3420   11.0350   18.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1030   11.5640   18.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.0130   11.4340   19.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.8840   12.0230   18.8800 F   0  0  0  0  0  0  0  0  0  0  0  0
+   26.4280   11.2380   18.0020 F   0  0  0  0  0  0  0  0  0  0  0  0
+  4  1  1  6
+  4  2  1  0
+  6  4  1  0
+  7  6  1  0
+  7  3  1  0
+  8  5  1  0
+  8  2  2  0
+  8  3  1  0
+  9  4  1  0
+ 10  9  2  0
+ 11 10  1  0
+ 12 11  2  0
+ 13 12  1  0
+ 14  9  1  0
+ 14 13  2  0
+ 15 14  1  0
+ 16 12  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 11 12  0  0  0  0  0  0  0  0999 V2000
+   23.8920   10.9750   19.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1430    9.6540   19.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.7820   11.7530   20.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.6770    9.8870   20.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.1750   12.7870   22.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3660   10.1400   23.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3180   11.9530   21.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
+   21.5250   10.6490   21.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
+   22.7380    9.3100   24.6900 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.9210    9.6990   22.5310 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5620   11.8400   24.1130 S   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  1  1  0
+  4  2  1  0
+  7  3  1  1
+  7  5  1  0
+  8  4  1  6
+  8  7  1  0
+  9  6  1  0
+ 10  8  1  0
+ 10  6  2  0
+ 11  6  1  0
+ 11  5  1  0
+M  END
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cluster4.sdf	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,47 @@
+
+     RDKit          3D
+
+ 20 21  0  0  0  0  0  0  0  0999 V2000
+   21.2480   11.2160   24.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.1020   11.0880   25.9790 N   0  0  0  0  0  0  0  0  0  0  0  0
+   20.1520   11.7400   26.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.2750   12.3940   26.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
+   20.2050   11.6230   28.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.1270   12.9990   28.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.9520   13.0380   30.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6540   13.4720   29.6460 S   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7090   11.4410   24.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.8180   11.5780   22.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3510   10.3050   22.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
+   20.9200   10.1140   22.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.7360    9.9660   23.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5750   10.2440   20.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.9890   10.6020   20.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.0820    9.9220   20.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.3780   10.2710   20.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.5780   11.2950   19.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.4840   11.9720   18.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1890   11.6250   19.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0
+  3  2  1  0
+  4  3  2  0
+  5  3  1  0
+  6  5  1  0
+  7  6  1  0
+  8  7  1  0
+  9  1  1  0
+ 10  9  1  0
+ 11 10  1  0
+ 12 11  1  0
+ 13 12  1  0
+ 13  1  1  0
+ 14 11  1  0
+ 15 14  1  0
+ 16 15  2  0
+ 17 16  1  0
+ 18 17  2  0
+ 19 18  1  0
+ 20 15  1  0
+ 20 19  2  0
+M  END
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cluster5.sdf	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,47 @@
+
+     RDKit          3D
+
+ 20 21  0  0  0  0  0  0  0  0999 V2000
+   23.0110   10.6350   19.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.2670   11.1650   19.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.2960   11.1360   20.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
+   24.9890   12.0920   21.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.7420   11.5350   21.9210 C   0  0  2  0  0  0  0  0  0  0  0  0
+   22.6410   11.4290   20.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
+   26.6000   11.4040   19.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.7300   10.8900   20.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.6290    9.6500   21.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.6700    9.1850   21.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.8180    9.9600   22.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.9260   11.1970   21.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.8800   11.6630   20.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3760   12.3720   23.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.0930   12.1770   24.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4610   13.1780   23.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8850   12.9460   25.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.7100   14.2290   25.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.3830   13.8570   26.0370 S   0  0  0  0  0  0  0  0  0  0  0  0
+   30.8240    9.5080   22.7950 F   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  1  0
+  4  3  1  0
+  5  4  1  0
+  6  1  1  0
+  6  5  1  0
+  7  3  1  0
+  8  7  1  0
+  9  8  2  0
+ 10  9  1  0
+ 11 10  2  0
+ 12 11  1  0
+ 13  8  1  0
+ 13 12  2  0
+  5 14  1  1
+ 15 14  1  0
+ 16 14  2  0
+ 17 15  1  0
+ 18 17  1  0
+ 19 18  1  0
+ 20 11  1  0
+M  END
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/cluster6.sdf	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,22 @@
+
+     RDKit          3D
+
+  8  8  0  0  0  0  0  0  0  0999 V2000
+   43.2120    1.2010   21.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
+   42.0970    1.7030   22.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
+   41.2120    2.6840   21.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
+   41.4260    2.9540   20.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
+   42.6930    2.1910   23.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   44.2130    1.9390   23.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
+   44.4930    1.6950   21.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
+   40.1570    3.2440   21.9570 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  2  3  1  6
+  4  3  2  0
+  5  2  1  0
+  6  5  1  0
+  7  1  1  0
+  7  6  1  0
+  8  3  1  0
+M  END
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split_1.sdf	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,389 @@
+
+     RDKit          3D
+
+ 19 20  0  0  0  0  0  0  0  0999 V2000
+   25.8690   10.6750   17.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.7660   11.4770   18.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1650   12.4880   17.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1480   13.2570   18.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7300   13.0010   19.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.6190   13.8450   20.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3280   11.9670   20.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9000   11.7560   21.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1990   10.4520   22.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3800   10.3250   23.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
+   22.7510    9.1510   24.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5930   11.5910   24.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.2540   11.3630   25.7760 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5710   12.5910   26.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.1760   12.4110   28.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.7810   12.0710   28.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
+   20.5060   10.8660   27.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.8170   11.0700   25.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.3600   11.2090   19.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  2  0
+  4  3  1  0
+  5  4  2  0
+  6  5  1  0
+  7  5  1  0
+  8  7  1  0
+  9  8  1  0
+ 10  9  1  0
+ 10 11  1  1
+ 12 10  1  0
+ 13 12  1  0
+ 14 13  1  0
+ 15 14  1  0
+ 16 15  1  0
+ 17 16  1  0
+ 18 17  1  0
+ 18 13  1  0
+ 19  7  2  0
+ 19  2  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 11 12  0  0  0  0  0  0  0  0999 V2000
+   22.8090    9.2070   24.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4710   10.1080   23.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.8900    9.6340   22.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.5680   10.5170   21.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7580   11.8790   21.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3130   12.3920   22.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5210   13.7530   22.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.0810   14.2110   23.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.4470   13.3190   24.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.2450   11.9700   24.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6750   11.4850   23.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  2  0
+  4  3  1  0
+  5  4  2  0
+  6  5  1  0
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+  8  7  1  0
+  9  8  2  0
+ 10  9  1  0
+ 11  2  1  0
+ 11 10  2  0
+ 11  6  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 11 12  0  0  0  0  0  0  0  0999 V2000
+   22.7770    9.1670   24.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4280   10.0140   24.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6770   11.3690   24.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.2930   12.2600   23.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.6430   11.7880   22.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.2220   12.6270   21.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.5740   12.1120   20.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.3400   10.7540   19.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.7580    9.9010   20.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.4090   10.3980   22.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7960    9.5320   23.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  2  0
+  4  3  1  0
+  5  4  2  0
+  6  5  1  0
+  7  6  2  0
+  8  7  1  0
+  9  8  2  0
+ 10  9  1  0
+ 10  5  1  0
+ 11 10  2  0
+ 11  2  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 15 16  0  0  0  0  0  0  0  0999 V2000
+   22.4510    9.0090   24.4670 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5180   10.3550   24.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9990   11.2350   24.9790 N   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1030   12.5320   24.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.0810   10.8000   22.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.5800    9.9040   21.8960 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.5550   10.3020   20.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9570   10.4800   19.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.0930   10.2030   20.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.3650   10.3660   20.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.5090   10.8070   18.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.3830   11.0830   18.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1090   10.9240   18.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  2  0
+  4  3  1  0
+  5  4  2  0
+  6  5  1  0
+  7  2  1  0
+  7  6  2  0
+  8  7  1  0
+  9  8  1  0
+ 10  9  1  0
+ 11 10  2  0
+ 12 11  1  0
+ 13 12  2  0
+ 14 13  1  0
+ 15 10  1  0
+ 15 14  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 14 15  0  0  0  0  0  0  0  0999 V2000
+   25.2210   12.3240   18.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.2950   10.9960   18.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.3010   10.4520   19.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.2220   11.2280   19.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.1370   10.6280   20.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4080   10.7370   21.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.4270    9.8630   22.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7420    9.8660   24.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1460    9.4340   24.4920 N   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1030   10.3610   23.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8510   10.3500   22.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1570   12.5620   19.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1500   13.1090   18.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.1900   12.8500   17.2940 F   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  2  1  0
+  4  3  2  0
+  5  4  1  0
+  6  5  1  0
+  7  6  1  0
+  8  7  1  0
+  9  8  1  0
+ 10  9  1  0
+ 11 10  1  0
+ 11  6  1  0
+ 12  4  1  0
+ 13 12  2  0
+ 13  1  1  0
+ 14  1  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 20  0  0  0  0  0  0  0  0999 V2000
+   22.7740    9.2060   24.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6730   10.1680   23.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6480   11.5040   24.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.4390   10.8180   21.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3390   10.4160   20.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.4770    9.5130   19.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.8250   10.1870   19.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.0890   11.2540   18.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.3260   11.8750   18.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.3220   11.4120   19.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.6590   11.7950   19.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.1750   10.9440   20.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.2120   10.0690   21.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
+   27.0680   10.3360   20.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.8240    9.7170   20.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5470    9.8480   22.5050 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  2  0
+  4  3  1  0
+  5  4  2  0
+  6  5  1  0
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+  8  7  1  0
+  9  8  1  0
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+ 16 15  1  0
+ 16 12  1  0
+ 17 16  2  0
+ 17  9  1  0
+ 18  6  2  0
+ 18  2  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 21 23  0  0  0  0  0  0  0  0999 V2000
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+   22.7870   10.6500   24.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.5360   11.0880   22.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.2030   10.1450   21.8580 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.9100   10.4610   20.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1110   10.8820   19.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9310   11.3890   18.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.0150   11.7690   17.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.2920   11.6680   18.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.5080   11.1670   19.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.4040   10.7800   20.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   27.8330   12.0650   19.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   29.3740   10.9330   21.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.4890    9.9800   21.3850 N   0  0  0  0  0  0  0  0  0  0  0  0
+   27.2660   10.0830   20.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  2  0
+  4  3  1  0
+  5  4  2  0
+  6  5  1  0
+  7  2  1  0
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+  8  7  1  0
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+ 18 17  1  0
+ 19 18  2  0
+ 20 19  1  0
+ 21 16  1  0
+ 21 20  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 20 21  0  0  0  0  0  0  0  0999 V2000
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+   19.2750   12.3940   26.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
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+   20.1270   12.9990   28.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.9520   13.0380   30.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6540   13.4720   29.6460 S   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7090   11.4410   24.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.8180   11.5780   22.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3510   10.3050   22.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
+   20.9200   10.1140   22.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   26.3780   10.2710   20.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.5780   11.2950   19.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.4840   11.9720   18.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1890   11.6250   19.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0
+  3  2  1  0
+  4  3  2  0
+  5  3  1  0
+  6  5  1  0
+  7  6  1  0
+  8  7  1  0
+  9  1  1  0
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+ 11 10  1  0
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+ 14 11  1  0
+ 15 14  1  0
+ 16 15  2  0
+ 17 16  1  0
+ 18 17  2  0
+ 19 18  1  0
+ 20 15  1  0
+ 20 19  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 20 21  0  0  0  0  0  0  0  0999 V2000
+   23.0110   10.6350   19.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   24.9890   12.0920   21.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.7420   11.5350   21.9210 C   0  0  2  0  0  0  0  0  0  0  0  0
+   22.6410   11.4290   20.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
+   26.6000   11.4040   19.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.7300   10.8900   20.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.6290    9.6500   21.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.6700    9.1850   21.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.8180    9.9600   22.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.9260   11.1970   21.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.8800   11.6630   20.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3760   12.3720   23.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.0930   12.1770   24.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4610   13.1780   23.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8850   12.9460   25.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.7100   14.2290   25.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.3830   13.8570   26.0370 S   0  0  0  0  0  0  0  0  0  0  0  0
+   30.8240    9.5080   22.7950 F   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  1  0
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+  5  4  1  0
+  6  1  1  0
+  6  5  1  0
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+  9  8  2  0
+ 10  9  1  0
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+ 12 11  1  0
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+  5 14  1  1
+ 15 14  1  0
+ 16 14  2  0
+ 17 15  1  0
+ 18 17  1  0
+ 19 18  1  0
+ 20 11  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 10 10  0  0  0  0  0  0  0  0999 V2000
+   24.4730   11.1990   19.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.5530   12.0600   20.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.9840   11.0460   18.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8330   10.4330   20.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.1360   12.7690   19.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.5550   11.7420   17.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3160   10.6870   21.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.6290   12.6010   17.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.6740   10.0940   22.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
+   26.1850   13.2880   16.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  1  1  0
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+  5  2  1  0
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+  7  4  1  0
+  8  6  1  0
+  8  5  2  0
+  9  7  1  0
+ 10  8  1  0
+M  END
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split_2.sdf	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,385 @@
+
+     RDKit          3D
+
+ 11 11  0  0  0  0  0  0  0  0999 V2000
+   23.8350   12.2020   19.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.4520   11.9220   18.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.0420   12.8700   19.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9370   11.8100   20.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.2680   12.2940   17.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.8750   13.2520   18.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.8350   10.2970   20.9620 C   0  0  1  0  0  0  0  0  0  0  0  0
+   25.4680   12.9560   17.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1570    9.7480   21.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7030    9.9910   21.9220 N   0  0  0  0  0  0  0  0  0  0  0  0
+   26.2630   13.3220   16.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  1  1  0
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+  5  2  1  0
+  6  3  2  0
+  7  4  1  0
+  8  6  1  0
+  8  5  2  0
+  7  9  1  1
+ 10  7  1  0
+ 11  8  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 12 12  0  0  0  0  0  0  0  0999 V2000
+   26.5880   11.6480   19.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.9260   11.0670   20.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.8770   11.8420   17.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.0300   12.0720   19.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.5820   10.6900   20.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.5420   11.4720   17.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.4990   12.4120   16.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.9860   10.8940   19.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8950   10.8910   18.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8700   10.0590   21.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.8110   11.0000   21.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.6380   10.2010   22.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  1  1  0
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+  7  3  1  0
+  8  4  1  0
+  9  5  2  0
+  9  6  1  0
+ 10  5  1  0
+ 11 10  1  0
+ 12 11  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+   26.3090   11.5670   19.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.7750   11.8580   19.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   29.8080   10.8590   20.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.5890   11.0260   18.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   29.7810   12.1210   21.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.0220   10.5180   21.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.2950    9.8120   22.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  1  2  0
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+ 12  8  1  0
+ 13  7  1  0
+ 14 11  1  0
+ 14 10  1  0
+ 15 13  1  0
+ 16 15  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 11 11  0  0  0  0  0  0  0  0999 V2000
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+   22.7850   10.8240   21.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.9020   10.2670   20.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.6380   13.7910   23.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
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+  7  6  1  0
+  8  2  1  0
+  9  8  1  0
+ 10  9  1  0
+ 11  3  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 18  0  0  0  0  0  0  0  0999 V2000
+   19.9510   12.4320   19.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.0820   11.0800   19.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   21.1210    9.8120   22.9630 N   0  0  0  0  0  0  0  0  0  0  0  0
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+   20.6720   13.9160   27.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   21.7880   13.5100   26.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.8880   11.5200   27.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  1  1  0
+  4  2  1  0
+  5  3  2  0
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+ 12 10  1  0
+ 14 13  1  0
+ 15 13  1  0
+ 15 11  1  0
+ 16 11  1  0
+ 16 14  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 22 25  0  0  0  0  0  0  0  0999 V2000
+   24.9160   11.0760   18.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.7140   11.3770   19.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4280    9.4120   22.3750 N   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1210   10.7880   20.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7070    8.9480   24.6890 N   0  0  0  0  0  0  0  0  0  0  0  0
+   24.4530   10.3520   20.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.3350   10.4940   19.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.1050   10.6670   21.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.7070   13.9200   23.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   17.9950   10.2990   20.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
+   18.3670   11.3850   20.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.6840   11.5160   21.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
+  3  1  2  0
+  5  3  1  0
+  7  5  2  0
+  9  7  1  0
+ 10  9  2  0
+ 10  1  1  0
+ 11  7  1  0
+ 11  6  1  0
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+ 18 17  2  0
+ 19 18  1  0
+ 20 19  2  0
+ 21 20  1  0
+ 22 17  1  0
+ 22 21  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 17 17  0  0  0  0  0  0  0  0999 V2000
+   23.0570   13.6990   19.0590 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   24.3800   11.5110   19.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   20.3420   10.7790   23.4160 S   0  0  0  0  0  0  0  0  0  0  0  0
+   24.4650   10.2680   20.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7190   11.1360   25.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3180    9.7250   21.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.0710   10.4120   21.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.9780   11.6500   20.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1280   12.1890   19.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.6060   11.2010   19.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.7570   11.6720   20.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.5900   10.5000   20.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.4190   10.8450   21.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.8490    9.8150   21.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.5960   10.2440   24.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
+  4  2  1  0
+  6  2  2  0
+  8  6  1  0
+  9  8  2  0
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+ 11  2  1  0
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+ 15 14  1  0
+ 16  5  1  0
+ 16  9  1  0
+ 17  5  1  0
+ 17  7  1  0
+ 17  3  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+   20.7710   13.9090   17.3950 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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+   21.8900   13.3170   18.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.6410   12.0820   19.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
+  3  2  2  0
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+ 15  1  1  0
+ 15 14  1  0
+ 16 15  2  0
+ 16 11  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 17 18  0  0  0  0  0  0  0  0999 V2000
+   25.3290   10.4220   19.4450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   21.8630   10.2850   24.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   20.7520   11.8870   25.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7100    9.3050   24.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
+   19.5480   11.5280   26.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   21.5520   12.4460   21.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4570   13.1680   20.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.6300   12.5320   19.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.9010   11.1800   20.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 15 14  2  0
+ 16  1  1  0
+ 16 15  1  0
+ 17 16  2  0
+ 17 12  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 20 21  0  0  0  0  0  0  0  0999 V2000
+   18.0360   15.1780   25.0870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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+   23.4670   11.0980   20.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
+  3  2  1  0
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+ 17 12  1  0
+ 20 18  1  0
+ 20  9  1  0
+ 20 19  1  0
+M  END
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split_3.sdf	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,399 @@
+
+     RDKit          3D
+
+ 15 16  0  0  0  0  0  0  0  0999 V2000
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+ 12 10  1  0
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+ 14 13  1  0
+ 15 14  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 18  0  0  0  0  0  0  0  0999 V2000
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+ 15  5  1  0
+ 15 14  2  0
+ 16 13  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 14 16  0  0  0  0  0  0  0  0999 V2000
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+ 14 12  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 20  0  0  0  0  0  0  0  0999 V2000
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+ 18 11  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 20  0  0  0  0  0  0  0  0999 V2000
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+ 18 11  1  0
+ 18 10  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 19  0  0  0  0  0  0  0  0999 V2000
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+ 14 13  2  0
+ 15 14  1  0
+ 16 15  2  0
+ 17 16  1  0
+ 18 13  1  0
+ 18 17  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 19 21  0  0  0  0  0  0  0  0999 V2000
+   22.0940   13.5060   22.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
+   20.3830    9.5620   20.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   23.9330   10.4550   20.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
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+   24.8820   11.4350   18.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.7300   12.3320   17.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.5150   13.2000   18.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.4580   13.1710   20.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.6130   12.2730   20.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
+  4  2  1  6
+  4  3  1  0
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+ 15 14  2  0
+ 16 15  1  0
+ 17 16  2  0
+ 18 17  1  0
+ 19 18  2  0
+ 19 14  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+   21.3640   10.5720   21.8100 C   0  0  1  0  0  0  0  0  0  0  0  0
+   22.5260   10.7940   20.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.9320    9.2680   24.7800 N   0  0  0  0  0  0  0  0  0  0  0  0
+   24.6750   11.1950   19.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.7040   11.4130   18.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
+   27.1050   11.3380   18.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  1  1  0
+  4  1  1  0
+  1  5  1  6
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+ 13  8  1  0
+ 14 10  2  0
+ 14 11  1  0
+ 15 14  1  0
+ 16 15  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 20 22  0  0  0  0  0  0  0  0999 V2000
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+   23.6360   10.3370   20.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
+  3  1  2  0
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+ 17 16  1  0
+ 18 17  2  0
+ 19 18  1  0
+ 20 19  2  0
+ 20 15  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+  8  8  0  0  0  0  0  0  0  0999 V2000
+   43.2120    1.2010   21.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
+   42.0970    1.7030   22.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
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+   40.1570    3.2440   21.9570 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
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+  5  2  1  0
+  6  5  1  0
+  7  1  1  0
+  7  6  1  0
+  8  3  1  0
+M  END
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/split_4.sdf	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,211 @@
+
+     RDKit          3D
+
+ 22 25  0  0  0  0  0  0  0  0999 V2000
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+   20.9870   12.6610   22.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
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+  2  1  2  0
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+ 20 19  2  0
+ 21 20  1  0
+ 22 17  1  0
+ 22 21  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 19 21  0  0  0  0  0  0  0  0999 V2000
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+   21.7570   12.0240   18.8700 F   0  0  0  0  0  0  0  0  0  0  0  0
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+  3  1  1  0
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+ 15  4  1  0
+ 16 11  2  0
+ 17 10  2  0
+ 17 16  1  0
+ 18 11  1  0
+ 19 17  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
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+  4  1  1  6
+  4  2  1  0
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+ 14  9  1  0
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+ 15 14  1  0
+ 16 12  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 11 12  0  0  0  0  0  0  0  0999 V2000
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+   21.9210    9.6990   22.5310 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5620   11.8400   24.1130 S   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  1  1  0
+  4  2  1  0
+  7  3  1  1
+  7  5  1  0
+  8  4  1  6
+  8  7  1  0
+  9  6  1  0
+ 10  8  1  0
+ 10  6  2  0
+ 11  6  1  0
+ 11  5  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 20  0  0  0  0  0  0  0  0999 V2000
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+   23.7860   11.6150   18.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3430   10.5040   18.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1080    9.9180   19.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   25.8200   11.5870   19.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.1160   14.9710   17.6690 N   0  0  0  0  0  0  0  0  0  0  0  0
+   27.3480   16.1150   18.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.6660   17.2890   17.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.8670   16.9430   16.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.3130   15.5200   16.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  1  0
+  4  2  1  0
+  5  4  2  0
+  6  5  1  0
+  7  6  2  0
+  8  7  1  0
+  9  8  2  0
+ 10  9  1  0
+ 11 10  2  0
+ 12 11  1  0
+ 13 12  2  0
+ 13  8  1  0
+ 13  4  1  0
+ 14  6  1  0
+ 15 14  1  0
+ 16 15  1  0
+ 17 16  1  0
+ 18 14  1  0
+ 18 17  1  0
+M  END
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sucos_cluster.sdf	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,1384 @@
+
+     RDKit          3D
+
+ 19 20  0  0  0  0  0  0  0  0999 V2000
+   25.8690   10.6750   17.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   23.3280   11.9670   20.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9000   11.7560   21.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1990   10.4520   22.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3800   10.3250   23.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
+   22.7510    9.1510   24.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.2540   11.3630   25.7760 N   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.1760   12.4110   28.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.7810   12.0710   28.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
+   20.5060   10.8660   27.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.8170   11.0700   25.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.3600   11.2090   19.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  2  0
+  4  3  1  0
+  5  4  2  0
+  6  5  1  0
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+  9  8  1  0
+ 10  9  1  0
+ 10 11  1  1
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+ 16 15  1  0
+ 17 16  1  0
+ 18 17  1  0
+ 18 13  1  0
+ 19  7  2  0
+ 19  2  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 11 12  0  0  0  0  0  0  0  0999 V2000
+   22.8090    9.2070   24.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4710   10.1080   23.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.5210   13.7530   22.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.0810   14.2110   23.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.4470   13.3190   24.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.2450   11.9700   24.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6750   11.4850   23.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
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+ 10  9  1  0
+ 11  2  1  0
+ 11 10  2  0
+ 11  6  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 11 12  0  0  0  0  0  0  0  0999 V2000
+   22.7770    9.1670   24.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
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+ 10  9  1  0
+ 10  5  1  0
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+ 11  2  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 15 16  0  0  0  0  0  0  0  0999 V2000
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+   23.1090   10.9240   18.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
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+ 11 10  2  0
+ 12 11  1  0
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+ 14 13  1  0
+ 15 10  1  0
+ 15 14  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 14 15  0  0  0  0  0  0  0  0999 V2000
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+   24.1500   13.1090   18.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.1900   12.8500   17.2940 F   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
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+ 13  1  1  0
+ 14  1  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 20  0  0  0  0  0  0  0  0999 V2000
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+  2  1  1  0
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+ 16 12  1  0
+ 17 16  2  0
+ 17  9  1  0
+ 18  6  2  0
+ 18  2  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 21 23  0  0  0  0  0  0  0  0999 V2000
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+  2  1  1  0
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+ 20 19  1  0
+ 21 16  1  0
+ 21 20  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
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+   24.1890   11.6250   19.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  1
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+ 20 15  1  0
+ 20 19  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 20 21  0  0  0  0  0  0  0  0999 V2000
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+   23.7420   11.5350   21.9210 C   0  0  2  0  0  0  0  0  0  0  0  0
+   22.6410   11.4290   20.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
+   26.6000   11.4040   19.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.7300   10.8900   20.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.6290    9.6500   21.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.6700    9.1850   21.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.8180    9.9600   22.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.9260   11.1970   21.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.8800   11.6630   20.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3760   12.3720   23.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.0930   12.1770   24.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4610   13.1780   23.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8850   12.9460   25.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.7100   14.2290   25.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.3830   13.8570   26.0370 S   0  0  0  0  0  0  0  0  0  0  0  0
+   30.8240    9.5080   22.7950 F   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  1  0
+  4  3  1  0
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+ 13  8  1  0
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+  5 14  1  1
+ 15 14  1  0
+ 16 14  2  0
+ 17 15  1  0
+ 18 17  1  0
+ 19 18  1  0
+ 20 11  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 10 10  0  0  0  0  0  0  0  0999 V2000
+   24.4730   11.1990   19.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.5530   12.0600   20.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.9840   11.0460   18.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8330   10.4330   20.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.1360   12.7690   19.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.5550   11.7420   17.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3160   10.6870   21.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.6290   12.6010   17.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.6740   10.0940   22.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
+   26.1850   13.2880   16.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  1  1  0
+  4  1  1  0
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+  7  4  1  0
+  8  6  1  0
+  8  5  2  0
+  9  7  1  0
+ 10  8  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 11 11  0  0  0  0  0  0  0  0999 V2000
+   23.8350   12.2020   19.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.4520   11.9220   18.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.9370   11.8100   20.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   25.4680   12.9560   17.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1570    9.7480   21.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7030    9.9910   21.9220 N   0  0  0  0  0  0  0  0  0  0  0  0
+   26.2630   13.3220   16.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
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+  8  6  1  0
+  8  5  2  0
+  7  9  1  1
+ 10  7  1  0
+ 11  8  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 12 12  0  0  0  0  0  0  0  0999 V2000
+   26.5880   11.6480   19.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.9260   11.0670   20.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.8770   11.8420   17.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.0300   12.0720   19.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.5820   10.6900   20.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.5420   11.4720   17.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.4990   12.4120   16.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.9860   10.8940   19.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8950   10.8910   18.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8700   10.0590   21.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.8110   11.0000   21.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.6380   10.2010   22.3970 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
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+  8  4  1  0
+  9  5  2  0
+  9  6  1  0
+ 10  5  1  0
+ 11 10  1  0
+ 12 11  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+   26.3090   11.5670   19.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.7750   11.8580   19.3620 C   0  0  1  0  0  0  0  0  0  0  0  0
+   25.5460   10.8930   20.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   24.3290   11.7060   17.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.3920   12.6330   16.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.3630   13.3270   20.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   23.3960    9.8840   20.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.7810   12.1210   21.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.0220   10.5180   21.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.2950    9.8120   22.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  1
+  3  1  2  0
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+ 14 11  1  0
+ 14 10  1  0
+ 15 13  1  0
+ 16 15  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 11 11  0  0  0  0  0  0  0  0999 V2000
+   22.7740   12.1470   21.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7850   10.8240   21.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.4960    9.4180   24.9130 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9020   10.2670   20.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.2600   10.6130   19.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.3490   10.0260   18.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6380   13.7910   23.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
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+  8  2  1  0
+  9  8  1  0
+ 10  9  1  0
+ 11  3  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 18  0  0  0  0  0  0  0  0999 V2000
+   19.9510   12.4320   19.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.0820   11.0800   19.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   21.1210    9.8120   22.9630 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.2630   11.6100   24.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   20.8880   11.5200   27.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  1  1  0
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+ 12 10  1  0
+ 14 13  1  0
+ 15 13  1  0
+ 15 11  1  0
+ 16 11  1  0
+ 16 14  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 22 25  0  0  0  0  0  0  0  0999 V2000
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+   22.3310   13.0460   22.3540 N   0  0  0  0  0  0  0  0  0  0  0  0
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+   24.4530   10.3520   20.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.3350   10.4940   19.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.1050   10.6670   21.5590 C   0  0  2  0  0  0  0  0  0  0  0  0
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+   18.3670   11.3850   20.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.6840   11.5160   21.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
+  3  1  2  0
+  5  3  1  0
+  7  5  2  0
+  9  7  1  0
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+ 20 19  2  0
+ 21 20  1  0
+ 22 17  1  0
+ 22 21  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 17 17  0  0  0  0  0  0  0  0999 V2000
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+   22.0710   10.4120   21.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.9780   11.6500   20.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1280   12.1890   19.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.6060   11.2010   19.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.7570   11.6720   20.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.5900   10.5000   20.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.4190   10.8450   21.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.8490    9.8150   21.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.5960   10.2440   24.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
+  4  2  1  0
+  6  2  2  0
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+ 15 14  1  0
+ 16  5  1  0
+ 16  9  1  0
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+ 17  7  1  0
+ 17  3  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
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+   21.5990   12.4190   25.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   23.7250   12.3660   20.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.9740   13.5980   19.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.0570   14.0730   18.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.8900   13.3170   18.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.6410   12.0820   19.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
+  3  2  2  0
+  4  3  1  0
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+  6  4  2  0
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+ 13 12  1  0
+ 14 13  2  0
+ 15  1  1  0
+ 15 14  1  0
+ 16 15  2  0
+ 16 11  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 17 18  0  0  0  0  0  0  0  0999 V2000
+   25.3290   10.4220   19.4450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   21.8630   10.2850   24.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7910   10.8780   25.7630 N   0  0  0  0  0  0  0  0  0  0  0  0
+   19.3810   12.4340   23.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
+   20.2730   11.7550   24.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.9910   10.7760   23.6530 N   0  0  0  0  0  0  0  0  0  0  0  0
+   20.7520   11.8870   25.6690 C   0  0  1  0  0  0  0  0  0  0  0  0
+   22.7100    9.3050   24.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
+   19.5480   11.5280   26.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.3220   13.3140   25.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.8570   10.3260   22.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.8180   11.0860   21.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.5520   12.4460   21.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4570   13.1680   20.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.6300   12.5320   19.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.9010   11.1800   20.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9980   10.4540   20.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
+  3  2  1  0
+  5  4  2  0
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+ 14 13  1  0
+ 15 14  2  0
+ 16  1  1  0
+ 16 15  1  0
+ 17 16  2  0
+ 17 12  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 20 21  0  0  0  0  0  0  0  0999 V2000
+   18.0360   15.1780   25.0870 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   22.1580    9.9560   23.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7380    9.4450   22.3670 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.3070   12.9370   22.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
+   21.5180   11.7630   22.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.0160   11.2920   23.6430 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.2400   10.5640   21.5800 C   0  0  1  0  0  0  0  0  0  0  0  0
+   22.6590    9.2240   24.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.0010   10.7000   20.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.7110   10.4760   21.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3150   12.0980   24.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.0470   12.4840   25.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.6470   11.7740   26.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.4310   12.1180   27.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
+   18.6170   13.1760   26.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.0220   13.8920   25.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.2380   13.5470   25.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.3110    9.9210   20.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.0210   11.7480   19.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.4670   11.0980   20.4450 C   0  0  1  0  0  0  0  0  0  0  0  0
+  3  2  1  0
+  5  4  2  0
+  6  5  1  0
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+ 16  1  1  0
+ 17 16  2  0
+ 17 12  1  0
+ 20 18  1  6
+ 20  9  1  0
+ 20 19  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 15 16  0  0  0  0  0  0  0  0999 V2000
+   18.6370   11.5460   19.0470 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   19.3410   11.4910   20.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   20.4820   11.4070   23.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.4530    9.4460   22.7560 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7320    9.9040   23.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.1510   11.1000   24.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5310    9.1910   24.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.2170   11.9110   25.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.4620   11.2450   26.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.0350   11.5770   27.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.9480   12.9640   28.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
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+ 12 10  1  0
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+ 14 13  1  0
+ 15 14  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 18  0  0  0  0  0  0  0  0999 V2000
+   20.6710   12.3670   19.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.3560   11.0080   19.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   21.8550   12.0130   21.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   20.2040   13.2140   18.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   18.9460   13.0790   18.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.8500   14.9600   16.8550 S   0  0  0  0  0  0  0  0  0  0  0  0
+   20.8860   14.2450   18.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   21.9520    9.8170   22.5630 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6670   10.2610   23.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.0100   11.6160   23.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5970   12.5050   22.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.0640    9.3990   24.5550 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  2  1  0
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+ 12  4  1  0
+ 13 12  2  0
+ 14 13  1  0
+ 15  5  1  0
+ 15 14  2  0
+ 16 13  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 14 16  0  0  0  0  0  0  0  0999 V2000
+   22.5850   11.1260   22.4670 C   0  0  1  0  0  0  0  0  0  0  0  0
+   22.4650   13.2910   21.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.5180   12.9300   23.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1760   11.1930   21.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.1720   12.5670   22.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.3450   10.2690   22.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.5010   10.6150   23.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.0740   12.4520   20.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.7590   10.2030   20.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.3310    9.5780   23.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.5150   12.7690   19.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.2170   10.4950   19.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1050   11.7710   18.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
+  4  1  1  0
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+ 12  9  1  0
+ 13 10  2  0
+ 14 13  1  0
+ 14 12  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 20  0  0  0  0  0  0  0  0999 V2000
+   23.0640   11.1570   21.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4100   11.1460   22.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
+   23.7250   10.1530   20.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   23.5300   12.6970   19.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   24.1850   11.6950   18.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.4560   10.4360   24.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   19.1900   10.7600   24.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
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+   23.3740   10.6570   23.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.0160   12.5960   22.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.3330   13.2670   21.4050 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9950   12.4010   20.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
+   18.6260   11.5710   25.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  1  2  0
+  2  4  1  6
+  5  3  1  0
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+ 15 14  2  0
+ 16 14  1  0
+ 17 16  1  0
+ 17  6  2  0
+ 17  1  1  0
+ 18 11  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 20  0  0  0  0  0  0  0  0999 V2000
+   22.3040   13.8190   23.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
+   22.1100   12.5920   23.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   21.3470   12.1200   21.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.9440    9.3390   24.6410 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4280   10.2710   23.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.4620   12.1740   25.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.3110   10.2350   20.6900 C   0  0  2  0  0  0  0  0  0  0  0  0
+   20.9600   10.1290   19.2970 C   0  0  2  0  0  0  0  0  0  0  0  0
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+   24.2190   11.8770   18.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.1550   11.0300   19.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.7320    9.8880   19.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3660    9.6010   19.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.0560   11.3180   19.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  4  2  1  0
+  5  2  1  0
+  6  3  1  0
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+ 15 14  2  0
+ 16 15  1  0
+ 17 16  2  0
+ 17 12  1  0
+ 18 11  1  0
+ 18 10  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 19  0  0  0  0  0  0  0  0999 V2000
+   21.7710   13.6180   23.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
+   20.4480    9.9120   20.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   21.4410   10.6590   21.5600 C   0  0  2  0  0  0  0  0  0  0  0  0
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+   22.4690   11.5700   23.9630 N   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3020   12.1300   25.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7010   12.4110   23.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.7420   11.8240   22.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5740   11.2210   20.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.6120   10.1510   20.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.8600   10.7440   19.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.0870   10.6220   20.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.2630   11.1540   19.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.2020   11.8150   18.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.9830   11.9410   17.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.8150   11.4010   18.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
+  4  2  1  6
+  4  3  1  0
+  6  5  1  0
+  6  3  2  0
+  7  6  1  0
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+ 14 13  2  0
+ 15 14  1  0
+ 16 15  2  0
+ 17 16  1  0
+ 18 13  1  0
+ 18 17  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 19 21  0  0  0  0  0  0  0  0999 V2000
+   22.0940   13.5060   22.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
+   20.3830    9.5620   20.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.1270    9.6730   22.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.4940   10.3980   21.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
+   22.6380    9.3820   24.4820 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3980   10.1870   23.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5000   11.5100   23.6070 N   0  0  0  0  0  0  0  0  0  0  0  0
+   23.2840   12.0670   24.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.8820   12.3070   22.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.9130   11.7030   21.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5070   10.7290   20.1430 C   0  0  1  0  0  0  0  0  0  0  0  0
+   23.9330   10.4550   20.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
+   23.2540    9.4980   19.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.8290   11.4040   19.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.8820   11.4350   18.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.7300   12.3320   17.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.5150   13.2000   18.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.4580   13.1710   20.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.6130   12.2730   20.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
+  4  2  1  6
+  4  3  1  0
+  6  5  1  0
+  6  3  2  0
+  7  6  1  0
+  8  7  1  0
+  9  7  1  0
+  9  1  2  0
+ 10  4  1  0
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+ 11  4  1  0
+ 12 11  1  0
+ 13 12  1  0
+ 11 13  1  6
+ 12 14  1  6
+ 15 14  2  0
+ 16 15  1  0
+ 17 16  2  0
+ 18 17  1  0
+ 19 18  2  0
+ 19 14  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+   21.3640   10.5720   21.8100 C   0  0  1  0  0  0  0  0  0  0  0  0
+   22.5260   10.7940   20.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7650    9.7570   22.9510 N   0  0  0  0  0  0  0  0  0  0  0  0
+   20.8520   11.9280   22.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.2790    9.8280   21.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.8090   10.3570   21.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3130   11.4350   19.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4050   10.1940   23.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.0020   12.7140   22.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.8880   10.5560   20.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3940   11.6280   18.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6430   11.8420   24.2920 S   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9320    9.2680   24.7800 N   0  0  0  0  0  0  0  0  0  0  0  0
+   24.6750   11.1950   19.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.7040   11.4130   18.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
+   27.1050   11.3380   18.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  1  1  0
+  4  1  1  0
+  1  5  1  6
+  6  2  2  0
+  7  2  1  0
+  8  3  2  0
+  9  4  1  0
+ 10  6  1  0
+ 11  7  2  0
+ 12  8  1  0
+ 12  9  1  0
+ 13  8  1  0
+ 14 10  2  0
+ 14 11  1  0
+ 15 14  1  0
+ 16 15  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 20 22  0  0  0  0  0  0  0  0999 V2000
+   21.9670   12.1590   22.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.0870    9.7810   22.3570 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7990   13.3470   22.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7250   10.9910   21.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
+   22.4050   11.6040   23.7520 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4510   10.1860   23.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.8260    9.3810   24.5860 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7290   12.3950   24.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.2460   10.8230   21.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.8630    9.8830   20.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   18.5290    9.7390   19.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
+   17.5600   10.5330   20.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   17.9210   11.4590   21.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.2540   11.6030   21.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6070   11.2230   20.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4200   12.3320   19.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.2410   12.5470   18.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.2630   11.6640   18.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.4610   10.5600   18.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.6360   10.3370   20.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
+  3  1  2  0
+  4  2  1  0
+  4  1  1  0
+  5  1  1  0
+  6  2  1  0
+  6  5  1  0
+  7  6  2  0
+  8  5  1  0
+  4  9  1  6
+ 10  9  2  0
+ 11 10  1  0
+ 12 11  2  0
+ 13 12  1  0
+ 14  9  1  0
+ 14 13  2  0
+ 15  4  1  0
+ 16 15  2  0
+ 17 16  1  0
+ 18 17  2  0
+ 19 18  1  0
+ 20 19  2  0
+ 20 15  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+  8  8  0  0  0  0  0  0  0  0999 V2000
+   43.2120    1.2010   21.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
+   42.0970    1.7030   22.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
+   41.2120    2.6840   21.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
+   41.4260    2.9540   20.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
+   42.6930    2.1910   23.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   44.2130    1.9390   23.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
+   44.4930    1.6950   21.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
+   40.1570    3.2440   21.9570 N   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  2  3  1  6
+  4  3  2  0
+  5  2  1  0
+  6  5  1  0
+  7  1  1  0
+  7  6  1  0
+  8  3  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 22 25  0  0  0  0  0  0  0  0999 V2000
+   23.9890   11.5960   18.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.3210   11.4640   18.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   22.2440   10.8070   21.7330 C   0  0  2  0  0  0  0  0  0  0  0  0
+   20.8520   10.8680   21.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   19.8540   10.6460   22.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
+   20.0450   11.6270   23.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   20.9870   12.6610   22.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3270   11.9770   22.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
+   22.7770   11.3400   23.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7260   10.0020   23.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4730    9.6360   22.5540 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.9310    9.1250   24.7980 N   0  0  0  0  0  0  0  0  0  0  0  0
+   27.0780   10.9870   20.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.5170    9.9760   21.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.7840    9.9640   21.7630 N   0  0  0  0  0  0  0  0  0  0  0  0
+   29.6370   10.8810   21.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.2680   11.8600   20.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
+   28.0170   11.9450   20.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0
+  3  2  1  0
+  4  3  2  0
+  5  4  1  0
+  6  5  2  0
+  6  1  1  0
+  7  5  1  6
+  8  7  1  0
+  9  8  1  0
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+ 18 17  2  0
+ 19 18  1  0
+ 20 19  2  0
+ 21 20  1  0
+ 22 17  1  0
+ 22 21  2  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 19 21  0  0  0  0  0  0  0  0999 V2000
+   18.6790   10.8940   21.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.8760    9.6220   22.6190 N   0  0  0  0  0  0  0  0  0  0  0  0
+   19.3450    9.6270   21.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
+   22.4790   11.8080   24.2920 S   0  0  0  0  0  0  0  0  0  0  0  0
+   19.5140   11.7630   22.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.7100    9.2150   24.7670 N   0  0  0  0  0  0  0  0  0  0  0  0
+   20.5550    9.7530   20.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.8590   10.7120   20.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1020   10.1890   21.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.2620   10.3730   20.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.8630   11.5080   19.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.5800   10.5280   21.4490 C   0  0  2  0  0  0  0  0  0  0  0  0
+   20.9500   11.9060   21.9290 C   0  0  2  0  0  0  0  0  0  0  0  0
+   21.9600   12.7150   22.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3230   10.0930   23.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.0040   11.6730   18.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.2010   11.1170   19.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.7570   12.0240   18.8700 F   0  0  0  0  0  0  0  0  0  0  0  0
+   26.3200   11.2980   18.4090 F   0  0  0  0  0  0  0  0  0  0  0  0
+  3  1  1  0
+  5  1  1  0
+  7  3  1  0
+  9  8  2  0
+ 10  9  1  0
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+ 12  7  1  0
+ 12  8  1  6
+ 12  2  1  0
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+ 13  5  1  1
+ 14 13  1  0
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+ 15  2  2  0
+ 15  4  1  0
+ 16 11  2  0
+ 17 10  2  0
+ 17 16  1  0
+ 18 11  1  0
+ 19 17  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 16 17  0  0  0  0  0  0  0  0999 V2000
+   20.6950    9.9560   20.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.2050    9.8930   22.6900 N   0  0  0  0  0  0  0  0  0  0  0  0
+   23.0060   12.0970   24.2220 S   0  0  0  0  0  0  0  0  0  0  0  0
+   21.8910   10.6980   21.5060 C   0  0  2  0  0  0  0  0  0  0  0  0
+   22.8690    9.5480   24.8150 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.4800   12.1250   21.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5630   12.8770   22.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.6270   10.3910   23.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1060   10.7640   20.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.3720   10.2320   20.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.4690   10.3640   20.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.3420   11.0350   18.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1030   11.5640   18.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.0130   11.4340   19.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.8840   12.0230   18.8800 F   0  0  0  0  0  0  0  0  0  0  0  0
+   26.4280   11.2380   18.0020 F   0  0  0  0  0  0  0  0  0  0  0  0
+  4  1  1  6
+  4  2  1  0
+  6  4  1  0
+  7  6  1  0
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+  8  5  1  0
+  8  2  2  0
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+ 12 11  2  0
+ 13 12  1  0
+ 14  9  1  0
+ 14 13  2  0
+ 15 14  1  0
+ 16 12  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 11 12  0  0  0  0  0  0  0  0999 V2000
+   23.8920   10.9750   19.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.1430    9.6540   19.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.7820   11.7530   20.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
+   21.6770    9.8870   20.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.1750   12.7870   22.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3660   10.1400   23.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
+   22.3180   11.9530   21.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
+   21.5250   10.6490   21.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
+   22.7380    9.3100   24.6900 N   0  0  0  0  0  0  0  0  0  0  0  0
+   21.9210    9.6990   22.5310 N   0  0  0  0  0  0  0  0  0  0  0  0
+   22.5620   11.8400   24.1130 S   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  1  1  0
+  4  2  1  0
+  7  3  1  1
+  7  5  1  0
+  8  4  1  6
+  8  7  1  0
+  9  6  1  0
+ 10  8  1  0
+ 10  6  2  0
+ 11  6  1  0
+ 11  5  1  0
+M  END
+$$$$
+
+     RDKit          3D
+
+ 18 20  0  0  0  0  0  0  0  0999 V2000
+   28.6970   10.5240   20.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.9220   11.6800   20.9560 N   0  0  0  0  0  0  0  0  0  0  0  0
+   28.7880   12.6650   21.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.0810   12.2010   19.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.4190   13.2930   19.2740 N   0  0  0  0  0  0  0  0  0  0  0  0
+   26.6450   13.8320   18.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.4810   13.2870   17.9980 N   0  0  0  0  0  0  0  0  0  0  0  0
+   25.0290   12.1840   18.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.7860   11.6150   18.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   23.3430   10.5040   18.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   24.1080    9.9180   19.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.3250   10.4360   20.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
+   25.8200   11.5870   19.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.1160   14.9710   17.6690 N   0  0  0  0  0  0  0  0  0  0  0  0
+   27.3480   16.1150   18.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.6660   17.2890   17.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.8670   16.9430   16.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   26.3130   15.5200   16.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  1  0
+  3  2  1  0
+  4  2  1  0
+  5  4  2  0
+  6  5  1  0
+  7  6  2  0
+  8  7  1  0
+  9  8  2  0
+ 10  9  1  0
+ 11 10  2  0
+ 12 11  1  0
+ 13 12  2  0
+ 13  8  1  0
+ 13  4  1  0
+ 14  6  1  0
+ 15 14  1  0
+ 16 15  1  0
+ 17 16  1  0
+ 18 14  1  0
+ 18 17  1  0
+M  END
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sucos_inputs.sdf	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,1420 @@
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   34.9890  -44.7290   75.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.7740  -44.3230   75.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.5980  -44.5060   75.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.6020  -45.0920   73.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.8400  -45.4880   73.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.0250  -45.3160   74.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.3410  -45.2900   73.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.1700  -44.5940   73.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.0040  -44.7840   72.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.9810  -45.6590   71.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.1290  -46.3590   71.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.2960  -46.1720   72.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.1480  -44.5380   76.0590 O   0  0  0  0  0  0  0  0  0  0  0  0
+   38.4940  -44.7080   76.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.3560  -44.2790   75.3520 C   0  0  2  0  0  0  0  0  0  0  0  0
+   37.3740  -42.7950   74.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.0060  -41.9850   75.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
+   37.7410  -42.4950   73.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1 13  1  0  0  0  0
+  3  2  2  0  0  0  0
+  4  3  1  0  0  0  0
+  5  4  2  0  0  0  0
+  5  6  1  0  0  0  0
+  6  1  2  0  0  0  0
+  7  8  1  0  0  0  0
+  7  4  1  0  0  0  0
+  9  8  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 11 12  1  0  0  0  0
+ 12  7  2  0  0  0  0
+ 15 13  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 16 15  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+1
+
+>  <REMARK>
+ VINA RESULT:      -6.3      0.000      0.000
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-6.3
+
+>  <RMSD_LB>
+0.000
+
+>  <RMSD_UB>
+0.000
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   34.9980  -44.6860   75.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.0270  -45.2910   74.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.8490  -45.4620   73.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.6180  -45.0400   73.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.6210  -44.4360   75.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.7890  -44.2540   75.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.3460  -45.2230   73.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.2400  -46.1600   72.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.0470  -46.3240   71.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.9380  -45.5680   71.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.0210  -44.6340   72.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.2120  -44.4670   73.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.1760  -44.5260   76.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
+   38.5270  -44.6480   76.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.3680  -44.2480   75.3630 C   0  0  2  0  0  0  0  0  0  0  0  0
+   37.3510  -42.7680   74.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.9750  -41.9580   75.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
+   37.7000  -42.4690   73.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  1 13  1  0  0  0  0
+  2  1  2  0  0  0  0
+  3  4  2  0  0  0  0
+  3  2  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  7 12  1  0  0  0  0
+  7  4  1  0  0  0  0
+  8  7  2  0  0  0  0
+  9 10  2  0  0  0  0
+  9  8  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 11 12  2  0  0  0  0
+ 15 13  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 16 15  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+2
+
+>  <REMARK>
+ VINA RESULT:      -6.3      0.096      1.601
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-6.3
+
+>  <RMSD_LB>
+0.096
+
+>  <RMSD_UB>
+1.601
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   31.4230  -45.1380   73.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.7570  -44.3390   74.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.0620  -44.3190   75.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.0630  -45.0910   74.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.6960  -45.8850   73.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.3970  -45.9160   73.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.4700  -45.0750   75.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.9310  -44.0690   75.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.2420  -44.0690   76.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.1150  -45.0730   76.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.6800  -46.0790   75.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.3700  -46.0810   74.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.1210  -45.1500   73.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.3430  -43.3440   71.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.8600  -44.7730   71.8390 C   0  0  2  0  0  0  0  0  0  0  0  0
+   28.8640  -45.7760   71.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.2180  -45.4370   70.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.7530  -46.8660   71.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  2  0  0  0  0
+  2  3  1  0  0  0  0
+  4  7  1  0  0  0  0
+  4  3  2  0  0  0  0
+  5  4  1  0  0  0  0
+  6  5  2  0  0  0  0
+  6  1  1  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12  7  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 15 13  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 16 18  1  0  0  0  0
+ 17 16  2  0  0  0  0
+M  END
+>  <MODEL>
+3
+
+>  <REMARK>
+ VINA RESULT:      -5.8      3.643      7.155
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-5.8
+
+>  <RMSD_LB>
+3.643
+
+>  <RMSD_UB>
+7.155
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   31.4630  -45.3720   73.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.4550  -46.2290   73.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.7430  -46.1410   73.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.0760  -45.2020   74.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.0570  -44.3520   75.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.7630  -44.4280   74.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.4600  -45.1010   75.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.4440  -46.0410   74.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.7320  -45.9320   75.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.0680  -44.8840   76.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.1090  -43.9410   76.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.8200  -44.0480   75.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.1890  -45.4690   73.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.3890  -44.4000   71.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.8690  -44.7380   71.8720 C   0  0  2  0  0  0  0  0  0  0  0  0
+   30.2370  -45.6090   70.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.7290  -46.7460   70.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
+   31.0380  -45.1270   69.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  2  1  2  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  2  0  0  0  0
+  4  5  1  0  0  0  0
+  4  7  1  0  0  0  0
+  6  5  2  0  0  0  0
+  7 12  1  0  0  0  0
+  8  7  2  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 12 11  2  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 15 13  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 17 16  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+4
+
+>  <REMARK>
+ VINA RESULT:      -5.7      3.372      7.116
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-5.7
+
+>  <RMSD_LB>
+3.372
+
+>  <RMSD_UB>
+7.116
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   35.2710  -45.3020   74.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.2660  -45.6340   73.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.9500  -45.2910   73.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.6030  -44.6140   75.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.6370  -44.2950   76.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9580  -44.6280   75.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.1890  -44.2430   75.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.6990  -44.2280   76.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.3810  -43.8750   77.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.5300  -43.5220   76.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.9940  -43.5300   74.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.3100  -43.8830   74.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.5730  -45.6520   74.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
+   37.6460  -44.0130   73.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.5810  -44.6500   74.4000 C   0  0  2  0  0  0  0  0  0  0  0  0
+   38.8790  -45.3250   74.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
+   39.6810  -44.6570   75.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
+   39.0560  -46.5000   74.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  2  0  0  0  0
+  2  3  2  0  0  0  0
+  2  1  1  0  0  0  0
+  3  4  1  0  0  0  0
+  4  7  1  0  0  0  0
+  4  5  2  0  0  0  0
+  6  5  1  0  0  0  0
+  7  8  2  0  0  0  0
+  8  9  1  0  0  0  0
+ 10  9  2  0  0  0  0
+ 11 10  1  0  0  0  0
+ 12 11  2  0  0  0  0
+ 12  7  1  0  0  0  0
+ 13 15  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
+ 15 16  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+5
+
+>  <REMARK>
+ VINA RESULT:      -5.7      2.170      3.128
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-5.7
+
+>  <RMSD_LB>
+2.170
+
+>  <RMSD_UB>
+3.128
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   35.8300  -45.0340   75.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.7490  -44.4320   76.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.4970  -44.4470   75.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.2910  -45.0560   74.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.3980  -45.6510   73.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.6560  -45.6490   74.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.9470  -45.0740   73.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.9600  -44.1410   74.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.7140  -44.1650   73.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.4290  -45.1090   72.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.3910  -46.0430   72.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.6370  -46.0220   72.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.0680  -45.0090   76.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
+   37.3190  -42.7990   75.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.0480  -44.0980   75.7260 C   0  0  2  0  0  0  0  0  0  0  0  0
+   38.7110  -44.7390   74.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.7490  -44.0760   73.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
+   39.1570  -45.8930   74.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1 13  1  0  0  0  0
+  1  2  2  0  0  0  0
+  3  2  1  0  0  0  0
+  4  3  2  0  0  0  0
+  5  6  2  0  0  0  0
+  5  4  1  0  0  0  0
+  6  1  1  0  0  0  0
+  7  8  1  0  0  0  0
+  7  4  1  0  0  0  0
+  9  8  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 11 12  1  0  0  0  0
+ 12  7  2  0  0  0  0
+ 15 14  1  6  0  0  0
+ 15 13  1  0  0  0  0
+ 16 18  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 17 16  2  0  0  0  0
+M  END
+>  <MODEL>
+6
+
+>  <REMARK>
+ VINA RESULT:      -5.6      1.269      1.698
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-5.6
+
+>  <RMSD_LB>
+1.269
+
+>  <RMSD_UB>
+1.698
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   35.3500  -44.6860   75.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.6310  -45.1070   74.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.2600  -44.9060   74.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.5720  -44.2870   75.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.3230  -43.8760   76.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.6950  -44.0660   76.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.0970  -44.0690   75.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.4150  -43.9690   74.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.0400  -43.7730   74.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.3160  -43.6810   75.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.9710  -43.7770   76.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.3460  -43.9730   76.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.7110  -44.8950   75.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
+   38.5990  -45.5620   74.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.4950  -44.5230   74.5590 C   0  0  2  0  0  0  0  0  0  0  0  0
+   38.0030  -43.1040   74.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.1970  -42.1660   74.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
+   39.2020  -42.9800   75.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1 13  1  0  0  0  0
+  1  6  2  0  0  0  0
+  2  1  1  0  0  0  0
+  3  2  2  0  0  0  0
+  3  4  1  0  0  0  0
+  4  5  2  0  0  0  0
+  5  6  1  0  0  0  0
+  7  4  1  0  0  0  0
+  7 12  2  0  0  0  0
+  8  7  1  0  0  0  0
+  9  8  2  0  0  0  0
+  9 10  1  0  0  0  0
+ 10 11  2  0  0  0  0
+ 11 12  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 15 16  1  0  0  0  0
+ 15 13  1  0  0  0  0
+ 16 18  1  0  0  0  0
+ 17 16  2  0  0  0  0
+M  END
+>  <MODEL>
+7
+
+>  <REMARK>
+ VINA RESULT:      -5.6      1.766      2.728
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-5.6
+
+>  <RMSD_LB>
+1.766
+
+>  <RMSD_UB>
+2.728
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   32.1440  -44.8920   74.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.7730  -44.3650   75.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.1560  -44.3910   75.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9450  -44.9420   74.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.2830  -45.4660   73.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.9010  -45.4450   73.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.4330  -44.9750   74.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.1490  -46.1670   74.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.5370  -46.1830   74.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
+   39.2380  -45.0160   75.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.5490  -43.8230   75.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.1620  -43.8040   75.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.7690  -44.8610   74.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.8760  -43.5400   75.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.1310  -43.6400   74.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
+   29.8570  -43.6840   72.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.6580  -43.0940   71.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.8370  -44.2960   72.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  2  0  0  0  0
+  2  3  1  0  0  0  0
+  4  7  1  0  0  0  0
+  4  3  2  0  0  0  0
+  5  4  1  0  0  0  0
+  6  5  2  0  0  0  0
+  6  1  1  0  0  0  0
+  7 12  2  0  0  0  0
+  8  9  2  0  0  0  0
+  8  7  1  0  0  0  0
+  9 10  1  0  0  0  0
+ 10 11  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 13  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 16 15  1  0  0  0  0
+ 17 16  2  0  0  0  0
+ 18 16  1  0  0  0  0
+M  END
+>  <MODEL>
+8
+
+>  <REMARK>
+ VINA RESULT:      -5.5      3.099      6.864
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-5.5
+
+>  <RMSD_LB>
+3.099
+
+>  <RMSD_UB>
+6.864
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   34.0370  -44.1480   76.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.8450  -43.4300   76.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.7400  -42.3700   77.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.8120  -42.0010   78.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9960  -42.7430   78.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.1210  -43.8040   77.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.7050  -40.8620   79.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.4630  -40.3800   79.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.3780  -39.3220   80.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.5230  -38.7310   81.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.7630  -39.1920   80.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.8520  -40.2490   79.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.1250  -45.2010   75.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
+   33.6370  -45.8600   73.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.4770  -44.9310   74.4800 C   0  0  2  0  0  0  0  0  0  0  0  0
+   35.9810  -45.1500   74.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.4560  -46.2100   74.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
+   36.6360  -44.2400   73.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  2  0  0  0  0
+  1  6  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  2  0  0  0  0
+  4  7  1  0  0  0  0
+  5  4  1  0  0  0  0
+  6  5  2  0  0  0  0
+  7  8  2  0  0  0  0
+  7 12  1  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+ 11 10  1  0  0  0  0
+ 12 11  2  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
+ 15 13  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+9
+
+>  <REMARK>
+ VINA RESULT:      -5.1      4.152      6.861
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-5.1
+
+>  <RMSD_LB>
+4.152
+
+>  <RMSD_UB>
+6.861
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   35.8450  -42.2310   77.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.0840  -42.9180   78.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.5460  -42.2360   79.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.7510  -40.8600   79.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.5220  -40.1980   78.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.0650  -40.8630   77.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.1760  -40.1210   80.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.8090  -40.1720   80.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.2870  -39.4820   81.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.1130  -38.7390   82.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.4700  -38.6740   82.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9940  -39.3620   81.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.3760  -42.9230   76.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
+   38.2250  -44.3750   76.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.7070  -44.2960   76.1830 C   0  0  2  0  0  0  0  0  0  0  0  0
+   36.0740  -45.0710   75.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.5290  -46.2040   74.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
+   35.1520  -44.5080   74.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  2  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
+  3  4  1  0  0  0  0
+  4  7  1  0  0  0  0
+  5  4  2  0  0  0  0
+  6  5  1  0  0  0  0
+  7  8  2  0  0  0  0
+  7 12  1  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+ 11 10  1  0  0  0  0
+ 12 11  2  0  0  0  0
+ 13 15  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
+ 16 15  1  0  0  0  0
+ 17 16  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+10
+
+>  <REMARK>
+ VINA RESULT:      -5.1      4.978      7.604
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-5.1
+
+>  <RMSD_LB>
+4.978
+
+>  <RMSD_UB>
+7.604
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   30.7530  -45.6220   71.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.8390  -46.5690   72.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.7610  -46.4010   73.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.6180  -45.2940   73.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.5080  -44.3590   72.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.5900  -44.5090   71.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.6130  -45.1080   74.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9480  -45.4990   74.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.8670  -45.3150   75.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.4790  -44.7320   76.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.1620  -44.3370   76.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.2420  -44.5210   75.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.8340  -45.8040   69.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
+   27.8660  -46.8520   69.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.4710  -46.0240   70.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
+   27.8150  -44.6590   70.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
+   27.6950  -43.9320   69.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
+   27.4570  -44.3570   71.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  2  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
+  3  4  1  0  0  0  0
+  4  7  1  0  0  0  0
+  5  4  2  0  0  0  0
+  6  5  1  0  0  0  0
+  7 12  1  0  0  0  0
+  8  7  2  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 12 11  2  0  0  0  0
+ 13 15  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
+ 15 16  1  0  0  0  0
+ 16 18  1  0  0  0  0
+ 17 16  2  0  0  0  0
+M  END
+>  <MODEL>
+11
+
+>  <REMARK>
+ VINA RESULT:      -5.0      4.195      7.549
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-5.0
+
+>  <RMSD_LB>
+4.195
+
+>  <RMSD_UB>
+7.549
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   29.7540  -45.2580   71.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.3150  -46.4180   71.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.3850  -46.3270   72.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.9230  -45.0870   73.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.3370  -43.9390   72.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.2650  -44.0100   71.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.0750  -44.9820   74.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.9270  -44.4340   75.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.0070  -44.3480   76.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.2510  -44.8130   75.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.4210  -45.3590   74.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.3430  -45.4460   73.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.6930  -45.3640   70.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.4780  -44.2570   68.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.9620  -45.5250   69.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
+   28.2480  -46.7920   68.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.5250  -47.8590   69.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
+   27.4460  -46.6720   67.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  2  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
+  3  4  1  0  0  0  0
+  4  7  1  0  0  0  0
+  5  4  2  0  0  0  0
+  6  5  1  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12  7  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
+ 15 13  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+12
+
+>  <REMARK>
+ VINA RESULT:      -5.0      4.679      7.828
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-5.0
+
+>  <RMSD_LB>
+4.679
+
+>  <RMSD_UB>
+7.828
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   36.3320  -43.5500   75.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.3870  -44.0640   76.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.8760  -43.2580   77.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.2910  -41.9290   78.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.2440  -41.4420   77.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.7640  -42.2320   76.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.7470  -41.0570   79.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.5670  -40.1750   79.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.0450  -39.3640   80.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.7000  -39.4080   81.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.8690  -40.2750   80.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.3880  -41.0870   79.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.8330  -44.3630   75.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
+   37.8770  -44.0930   72.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.0820  -44.0270   74.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
+   39.1230  -45.0100   74.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   39.9870  -44.5730   75.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
+   39.0490  -46.1850   74.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  2  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
+  3  4  1  0  0  0  0
+  4  7  1  0  0  0  0
+  5  4  2  0  0  0  0
+  6  5  1  0  0  0  0
+  7 12  2  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
+ 15 16  1  0  0  0  0
+ 15 13  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+13
+
+>  <REMARK>
+ VINA RESULT:      -5.0      4.649      6.724
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-5.0
+
+>  <RMSD_LB>
+4.649
+
+>  <RMSD_UB>
+6.724
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   34.8510  -43.5880   77.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.5650  -43.1310   77.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.9960  -42.1410   77.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.6870  -41.5850   79.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9780  -42.0670   79.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.5640  -43.0540   78.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.0800  -40.5210   79.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.8520  -39.7670   80.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.2750  -38.7750   81.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.9240  -38.5070   81.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.1390  -39.2420   80.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.7130  -40.2350   79.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.4020  -44.5740   76.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
+   35.6680  -45.6050   74.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.6890  -44.2800   75.3000 C   0  0  2  0  0  0  0  0  0  0  0  0
+   37.0370  -43.5650   75.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.0600  -44.2440   75.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
+   37.0200  -42.3420   75.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  2  1  2  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  2  0  0  0  0
+  4  5  1  0  0  0  0
+  4  7  1  0  0  0  0
+  6  5  2  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12  7  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
+ 15 13  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+14
+
+>  <REMARK>
+ VINA RESULT:      -4.9      4.537      6.848
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-4.9
+
+>  <RMSD_LB>
+4.537
+
+>  <RMSD_UB>
+6.848
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   32.7590  -43.8790   76.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.8540  -42.9310   76.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.2580  -42.0120   77.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.5630  -42.0150   78.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.4480  -42.9820   77.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.0640  -43.9070   76.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.0030  -41.0300   79.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.0900  -40.4290   80.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.5140  -39.5170   81.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.8510  -39.1930   81.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.7720  -39.7760   80.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.3520  -40.6870   79.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.3430  -44.7870   75.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
+   30.5790  -44.5930   73.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.0560  -44.3220   74.0560 C   0  0  2  0  0  0  0  0  0  0  0  0
+   32.9870  -45.0520   73.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.1890  -44.5350   71.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
+   33.4720  -46.1310   73.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  2  0  0  0  0
+  1  6  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  2  0  0  0  0
+  4  7  1  0  0  0  0
+  5  4  1  0  0  0  0
+  6  5  2  0  0  0  0
+  7 12  2  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
+ 15 13  1  0  0  0  0
+ 16 18  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 17 16  2  0  0  0  0
+M  END
+>  <MODEL>
+15
+
+>  <REMARK>
+ VINA RESULT:      -4.9      4.260      7.379
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-4.9
+
+>  <RMSD_LB>
+4.260
+
+>  <RMSD_UB>
+7.379
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   35.7560  -43.9150   76.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.5340  -42.7890   76.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.1460  -41.8970   77.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9780  -42.1010   78.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.2150  -43.2420   77.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.5900  -44.1460   76.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.5530  -41.1450   79.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.4760  -40.3190   79.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.0660  -39.4280   80.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.7340  -39.3350   81.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.8030  -40.1430   80.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.2090  -41.0350   79.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.1530  -44.7900   75.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
+   37.6480  -44.3010   73.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.5310  -44.8500   74.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
+   37.9810  -46.3020   74.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.9270  -46.6870   74.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
+   37.3550  -47.0110   75.6710 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  2  0  0  0  0
+  1  6  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  2  0  0  0  0
+  4  7  1  0  0  0  0
+  5  4  1  0  0  0  0
+  6  5  2  0  0  0  0
+  7 12  2  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 12 11  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  6  0  0  0
+ 15 16  1  0  0  0  0
+ 15 13  1  0  0  0  0
+ 16 18  1  0  0  0  0
+ 17 16  2  0  0  0  0
+M  END
+>  <MODEL>
+16
+
+>  <REMARK>
+ VINA RESULT:      -4.8      4.248      6.765
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-4.8
+
+>  <RMSD_LB>
+4.248
+
+>  <RMSD_UB>
+6.765
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   39.5930  -41.9980   71.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.5480  -42.8420   70.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.9580  -43.6680   71.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.3930  -43.6770   73.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
+   39.4470  -42.8180   73.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
+   40.0470  -41.9830   72.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.7640  -44.5640   74.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.2240  -45.8670   74.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.6320  -46.6810   75.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.5810  -46.2140   76.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.1090  -44.9270   75.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.6970  -44.1110   74.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
+   40.1710  -41.1860   70.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
+   42.3040  -41.7100   69.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
+   40.8070  -41.7890   69.0600 C   0  0  2  0  0  0  0  0  0  0  0  0
+   40.3510  -41.0400   67.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
+   41.0740  -40.1130   67.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
+   39.2710  -41.3970   67.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  6  1  0  0  0  0
+  2  1  2  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  2  0  0  0  0
+  4  5  1  0  0  0  0
+  4  7  1  0  0  0  0
+  6  5  2  0  0  0  0
+  7  8  2  0  0  0  0
+  7 12  1  0  0  0  0
+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+ 11 10  1  0  0  0  0
+ 12 11  2  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 15 13  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 17 16  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+17
+
+>  <REMARK>
+ VINA RESULT:      -4.7      5.175      7.515
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-4.7
+
+>  <RMSD_LB>
+5.175
+
+>  <RMSD_UB>
+7.515
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   32.7270  -43.2690   77.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.8890  -42.8910   77.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.1190  -43.3650   77.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.2240  -44.2240   76.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.0370  -44.5870   75.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.7980  -44.1210   75.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.5440  -44.7390   75.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.6830  -46.0300   75.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.9190  -46.4950   74.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
+   39.0340  -45.6840   74.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.9190  -44.4010   75.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.6860  -43.9340   75.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.5120  -42.7920   77.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
+   30.6300  -41.7900   79.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.4760  -41.5570   78.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
+   30.9100  -40.5010   77.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.4240  -39.3660   77.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
+   29.9550  -40.8450   76.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1 13  1  0  0  0  0
+  1  2  2  0  0  0  0
+  3  2  1  0  0  0  0
+  4  3  2  0  0  0  0
+  5  6  2  0  0  0  0
+  5  4  1  0  0  0  0
+  6  1  1  0  0  0  0
+  7 12  1  0  0  0  0
+  7  4  1  0  0  0  0
+  8  7  2  0  0  0  0
+  9 10  2  0  0  0  0
+  9  8  1  0  0  0  0
+ 10 11  1  0  0  0  0
+ 11 12  2  0  0  0  0
+ 13 15  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 16 17  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+18
+
+>  <REMARK>
+ VINA RESULT:      -4.5      3.887      6.713
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-4.5
+
+>  <RMSD_LB>
+3.887
+
+>  <RMSD_UB>
+6.713
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   35.3340  -44.2400   76.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.2230  -43.3330   77.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.9890  -42.7820   77.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.8400  -43.1150   77.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.9850  -44.0280   76.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.2100  -44.5930   75.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.5090  -42.5240   77.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.2420  -41.9720   78.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.0000  -41.4190   78.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.0050  -41.3960   77.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
+   29.2470  -41.9370   76.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.4880  -42.4910   76.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.5680  -44.7780   76.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
+   38.0030  -45.7500   74.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.1210  -44.5510   74.8450 C   0  0  2  0  0  0  0  0  0  0  0  0
+   37.8730  -43.2240   74.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.2700  -42.2030   74.5030 O   0  0  0  0  0  0  0  0  0  0  0  0
+   39.0500  -43.2560   75.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  2  0  0  0  0
+  2  3  1  0  0  0  0
+  4  7  1  0  0  0  0
+  4  3  2  0  0  0  0
+  5  4  1  0  0  0  0
+  6  5  2  0  0  0  0
+  6  1  1  0  0  0  0
+  7  8  2  0  0  0  0
+  8  9  1  0  0  0  0
+ 10  9  2  0  0  0  0
+ 11 10  1  0  0  0  0
+ 12 11  2  0  0  0  0
+ 12  7  1  0  0  0  0
+ 13  1  1  0  0  0  0
+ 15 14  1  1  0  0  0
+ 15 16  1  0  0  0  0
+ 15 13  1  0  0  0  0
+ 16 18  1  0  0  0  0
+ 17 16  2  0  0  0  0
+M  END
+>  <MODEL>
+19
+
+>  <REMARK>
+ VINA RESULT:      -4.4      3.044      4.158
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-4.4
+
+>  <RMSD_LB>
+3.044
+
+>  <RMSD_UB>
+4.158
+
+$$$$
+=
+ OpenBabel06141912503D
+
+ 18 19  0  0  1  0  0  0  0  0999 V2000
+   32.5500  -43.5500   76.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
+   33.6520  -43.1880   77.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.9240  -43.5810   77.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
+   35.1310  -44.3420   75.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
+   34.0020  -44.6910   75.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
+   32.7230  -44.3040   75.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.4970  -44.7690   75.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
+   37.5820  -43.8860   75.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.8510  -44.2990   75.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
+   39.0680  -45.5970   74.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
+   38.0080  -46.4890   74.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
+   36.7380  -46.0790   75.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
+   31.2920  -43.1540   77.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
+   30.7500  -40.8560   77.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
+   30.6100  -42.1680   76.3690 C   0  0  2  0  0  0  0  0  0  0  0  0
+   29.1670  -42.6320   76.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
+   28.9380  -43.8550   76.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
+   28.3130  -41.7520   75.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1 13  1  0  0  0  0
+  1  2  2  0  0  0  0
+  3  2  1  0  0  0  0
+  4  3  2  0  0  0  0
+  5  6  2  0  0  0  0
+  5  4  1  0  0  0  0
+  6  1  1  0  0  0  0
+  7  8  1  0  0  0  0
+  7  4  1  0  0  0  0
+  9  8  2  0  0  0  0
+ 10  9  1  0  0  0  0
+ 11 10  2  0  0  0  0
+ 11 12  1  0  0  0  0
+ 12  7  2  0  0  0  0
+ 15 14  1  1  0  0  0
+ 15 13  1  0  0  0  0
+ 16 17  1  0  0  0  0
+ 16 15  1  0  0  0  0
+ 18 16  2  0  0  0  0
+M  END
+>  <MODEL>
+20
+
+>  <REMARK>
+ VINA RESULT:      -4.4      3.679      6.880
+  Name = 
+  5 active torsions:
+  status: ('A' for Active; 'I' for Inactive)
+    1  A    between atoms: C_1  and  C_8
+    2  A    between atoms: C_2  and  C_13
+    3  A    between atoms: C_8  and  C_9
+    4  A    between atoms: C_8  and  O_18
+    5  A    between atoms: C_10  and  O_18
+                            x       y       z     vdW  Elec       q    Type
+                         _______ _______ _______ _____ _____    ______ ____
+
+>  <TORSDO>
+F 4
+
+>  <SCORE>
+-4.4
+
+>  <RMSD_LB>
+3.679
+
+>  <RMSD_UB>
+6.880
+
+$$$$
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/sucos_refmol.mol	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,43 @@
+
+ OpenBabel06051719483D
+
+ 18 19  0  0  0  0              2 V2000
+   29.0700  -43.2240   73.7660 C   0  0  0  0  0
+   36.2650  -44.8070   74.9140 C   0  0  0  0  0
+   37.1260  -44.6280   73.8270 C   0  0  0  0  0
+   38.5050  -44.6030   73.9960 C   0  0  0  0  0
+   39.0530  -44.7650   75.2580 C   0  0  0  0  0
+   38.2200  -44.9420   76.3450 C   0  0  0  0  0
+   36.8400  -44.9680   76.1790 C   0  0  0  0  0
+   30.0630  -44.1750   73.1160 C   0  0  0  0  0
+   29.4310  -45.1480   72.1250 C   0  0  0  0  0
+   32.0050  -44.9160   74.3360 C   0  0  0  0  0
+   32.8370  -45.6680   73.5100 C   0  0  0  0  0
+   34.2080  -45.6230   73.7110 C   0  0  0  0  0
+   34.7860  -44.8390   74.7200 C   0  0  0  0  0
+   33.9230  -44.0930   75.5330 C   0  0  0  0  0
+   32.5490  -44.1280   75.3490 C   0  0  0  0  0
+   30.2050  -45.7640   71.3670 O   0  0  0  0  0
+   28.1910  -45.2760   72.1490 O   0  0  0  0  0
+   30.6380  -44.9430   74.1670 O   0  0  0  0  0
+  1  8  1  0  0  0
+  2  3  2  0  0  0
+  2  7  1  0  0  0
+  2 13  1  0  0  0
+  3  4  1  0  0  0
+  4  5  2  0  0  0
+  5  6  1  0  0  0
+  6  7  2  0  0  0
+  8  9  1  0  0  0
+  8 18  1  0  0  0
+  9 16  2  0  0  0
+  9 17  1  0  0  0
+ 10 11  2  0  0  0
+ 10 15  1  0  0  0
+ 10 18  1  0  0  0
+ 11 12  1  0  0  0
+ 12 13  2  0  0  0
+ 13 14  1  0  0  0
+ 14 15  2  0  0  0
+M  CHG  1  17  -1
+M  END
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/utils.py	Wed Oct 02 12:57:54 2019 -0400
@@ -0,0 +1,49 @@
+#!/usr/bin/env python
+"""
+Utility functions for SuCOS and other RDKit modules
+"""
+
+from __future__ import print_function
+import sys, gzip
+from rdkit import Chem
+
+def log(*args, **kwargs):
+    """Log output to STDERR
+    """
+    print(*args, file=sys.stderr, **kwargs)
+
+def open_file_for_reading(filename):
+    """Open the file gunzipping it if it ends with .gz."""
+    if filename.lower().endswith('.gz'):
+        return gzip.open(filename, 'rb')
+    else:
+        return open(filename, 'rb')
+
+def open_file_for_writing(filename):
+    if filename.lower().endswith('.gz'):
+        return gzip.open(filename, 'at')
+    else:
+        return open(filename, 'w+')
+
+def read_single_molecule(filename, index=1, format=None):
+    """Read a single molecule as a RDKit Mol object. This can come from a file in molfile or SDF format.
+    If SDF then you can also specify an index of the molecule that is read (default is the first)
+    """
+    mol = None
+    if format == 'mol' or filename.lower().endswith('.mol') or filename.lower().endswith('.mol.gz'):
+        file = open_file_for_reading(filename)
+        mol = Chem.MolFromMolBlock(file.read())
+        file.close()
+    elif format == 'sdf' or filename.lower().endswith('.sdf') or filename.lower().endswith('.sdf.gz'):
+        file = open_file_for_reading(filename)
+        supplier = Chem.ForwardSDMolSupplier(file)
+        for i in range(0,index):
+            if supplier.atEnd():
+                break
+            mol = next(supplier)
+        file.close()
+
+    if not mol:
+        raise ValueError("Unable to read molecule")
+
+    return mol
\ No newline at end of file