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18122344576517965514 10411042 1 18410575084774089062 10622 236 17485627567228825567 1100329 8 17979071910036649512 11045515 52 18261107461246332349 11578080 2 17559650924220367721 11991303 11 17828490162885840308 12107183 9 18342188761021115795 12166972 35 18201157758115401435 12236239 1 17846502577510560971 12342043 65 17243601955536862547 12516196 113 18410009957304170098 12553582 1 18340475742578478350 12788726 201 18118676613420392953 13009979 54 17988658414332478641 13140716 1 18340489950699928928 13540713 5 18189069603411486564 13583140 156 14620226374331081298 13782708 43 17677330657831111307 138480 1 15023866640383730448 13911987 19 17755603864152373844 13955234 65 17980483687182716297 14114211 80 16892314737745736973 14117953 113 18272371936973314655 14866123 147 18194402186986397385 14955137 171 18411139181389144927 15042514 8 18267307521411058440 15927050 60 17691972987195044038 16992752 21 18338809935840048646 1813 80 18201170913452191668 18681886 176 18341045340983440714 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6700243 42 17771656510605192284 70251023 43 18409166636064225216 77188 2 18410855490241185276 7970288 3 18410855460424632742 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 572.98 12.26 5.9 0.88 1.06 9.14 -0.05 -17.65 -0.12 -2.16 0.39 -0.86 -0.31 -0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1298.666 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 299.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.34 10 0.1 11 0.03 12 0.42 13 0.1 15 0.03 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 0.08 23 -0.14 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.54 29 -0.14 3 -0.34 30 1.16 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 5 -0.53 6 -0.57 7 -0.6 8 -0.14 9 -0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 6 11 13 17 18 22 24 rings 6 14 16 19 23 25 28 rings 6 15 20 21 26 27 29 rings 6 4 8 10 12 14 16 rings 6 7 8 9 10 11 13 rings 30 0 0 0 0 0 0 0 1 11