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51.7225 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18260550056063982939 10411042 1 18050852418718623235 1100329 8 18410577309783829193 11045977 3 17988918977108501008 11524674 6 17560797693642008398 11545043 162 17846498166916628546 12107183 9 17393593689443984576 12236239 1 17749395836743976920 12390115 104 18056770827358981481 12597179 24 17988081080259542831 12616971 3 17530961359501631602 12633257 1 18342735200445459776 12788726 201 18193007138348000574 13004483 165 17983289615366714407 13052359 8 18410852149309815359 13140716 1 18268719492478895753 13540713 5 18121798376409289757 13583140 156 17275098449192199046 13782708 43 17846503664823343126 14294032 229 18342458098431180353 14844126 61 18409729607930748915 14866123 147 18410290320206260651 15042514 8 18338804511069551995 15131766 46 15721677716474534447 15230672 131 18267029345903343406 15250474 111 18261097574875669602 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18341042007993379474 59755656 520 18341890728223039093 6669772 16 18128540354051315247 7226269 152 18201441324546428625 7471813 234 18051402161056272455 7970288 3 18051129491006183150 9862522 239 18116143373227365285 9981440 41 18193843631175059897 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 485.79 13.09 3.77 1.24 23.04 2.72 -0.02 -0.9 -1.56 -8.12 0.59 0.82 0.26 -1.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1017.677 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 276.9 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 9 15 13 3 22 6 12 23 8 4 21 19 2 14 17 18 11 10 7 20 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.08 10 -0.14 12 0.14 14 0.3 16 0.08 17 0.62 18 0.03 2 -0.53 21 0.62 22 0.44 23 0.05 24 -0.11 25 0.18 3 -0.57 4 -0.57 43 0.45 44 0.37 45 0.15 5 -0.47 6 -0.49 7 -0.57 8 -0.03 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 donor 3 15 19 20 hydrophobe 5 1 7 22 23 24 rings 6 5 8 10 16 17 18 rings 6 8 9 10 11 12 13 rings 25 0 0 0 0 0 0 0 1 30