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Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.906 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18412261752907037303 10622 236 18261670368598415314 11135609 149 18054479638932435717 117089 54 18267313032398185126 11763715 3 18265354896292703164 11991303 11 18044658594867666205 12107183 9 18200048334530930521 12342043 65 17388835351270134851 12422481 6 17346608451932096327 12760667 363 18408323285187594967 12788726 201 18410023130200728798 13533116 47 18122347054492230995 13540713 5 18263943089319391988 1361 87 17822021933569546986 13631057 29 18410017641733788460 13757389 114 17906183858424017204 13911852 28 18411699928461926855 13955234 65 17837209642845605857 14844126 61 18339922589360784035 14866123 147 18267023852169770337 14904385 45 18334583472819005579 14910700 183 17838884186354858864 15042514 8 18339646625038571593 15250474 111 18046341934406143122 16992752 21 18411991247957101214 17492 89 18410575063868834940 1813 80 18129674109199640477 19301679 30 18341061735316740399 19311894 1 17975413517139568490 19315092 285 17774441701806039266 19319366 153 17976546340465368204 20775438 99 17761473082532536755 21133410 58 18125423444972451679 21478907 32 18411700993534733941 21703447 108 18341043120949396912 22033318 11 17983613881592641547 23569914 152 18051936348668982111 314194 84 18266181823509700927 345986 75 17916596465424728281 46194498 28 17241601904296977423 463206 1 18264771149923043823 5309563 4 18411699893812466767 5912855 24 18338526235775015464 6058803 2 18190760647937112068 613672 6 18263072370003024514 6201320 77 17387725819293688595 6691757 9 17911236113979179424 6697151 62 18198888383933558495 6700243 42 17772502047863379524 70251023 43 18335985358317421576 7970288 3 18411133666693802534 79837 15 17838062507038496753 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 568.35 14.36 6.61 1.28 0.54 7.33 -0.15 -24.72 0.99 -0.24 -1.63 0.99 -0.8 -2.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1259.704 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 75 67 48 11 32 72 42 45 99 85 97 82 74 68 6 87 50 84 69 46 76 79 65 77 37 103 89 88 93 23 78 73 36 14 51 29 35 81 34 47 18 20 83 60 43 33 25 39 8 95 101 66 61 38 58 44 98 90 94 21 92 4 86 17 24 5 26 9 102 91 57 28 2 55 70 71 40 53 10 80 7 41 96 64 16 49 12 56 59 15 62 63 30 52 22 13 31 27 100 3 54 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 43 1 -0.34 10 -0.18 11 -0.11 12 0.57 13 0.42 14 -0.14 15 0.09 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.63 3 -0.65 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.5 5 0.33 6 -0.2 7 -0.24 8 0.06 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 29 anion 5 5 6 7 8 9 rings 6 14 18 19 22 24 25 rings 6 15 20 21 26 27 28 rings 6 5 6 10 11 16 17 rings 29 0 0 0 0 0 0 0 1 1