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Scientific Software 2019.06.18 107.2941 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.159 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17761780559435416416 10411042 1 18409166644701606450 11062273 19 18050566545257155727 11135926 11 17833557065434333705 11297010 23 16101058254967117188 12660671 118 17898828391985666976 12788726 201 18042130856326349592 13540713 5 18056779821789963753 13757389 114 18195811756614576069 13782708 43 17917426493878236690 13911987 19 17827344489450863077 14068700 675 18272927258806010507 14394314 77 18336830797424416027 14508225 48 18409724084438716623 14556957 393 18187940464592465910 15021287 119 18339375136277393867 15198563 99 18338510850769476428 15684970 41 18119279317723637618 15876981 60 18261683575564497740 15968369 26 17683529811926114040 16087824 20 18192150392227945121 16664035 7 18410281524909725992 16992727 255 17896866669951790445 17686467 74 18342171211748171930 21344244 246 18194114337972257772 21583282 1 17912355726517591852 21796203 349 17828811392258976841 21927370 108 18409740560165925323 23559900 14 18192144017609826219 255183 451 18341049739156272863 3380486 145 18265350412288174337 376196 1 16673877480625679624 3882209 13 18409721894127176644 4066623 53 18114732832504509621 4280585 95 18410567396798518555 4353968 344 18266734685403368502 44280117 145 18202565047605971590 508180 173 17968081028871028269 5776283 40 17969480660192356685 5969126 39 18342167864945397878 6058803 2 17536583016278467626 6700243 42 17912960247538437156 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 751.93 17.72 7.28 1.85 25.86 16.77 -0.18 -27.7 -5.14 -2.37 -3.84 -1.59 -0.92 -1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1641.329 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 412.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 34 69 64 81 11 47 25 60 80 39 57 18 43 40 61 58 73 96 76 8 63 48 9 89 79 44 12 71 45 42 51 35 46 66 52 10 28 93 84 88 75 86 82 16 101 62 6 83 22 26 95 23 20 74 21 54 4 29 37 72 99 70 78 38 59 31 13 33 94 27 50 87 53 90 91 24 68 55 56 97 65 41 3 77 100 98 15 49 2 92 67 14 85 5 7 19 30 36 17 32 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.19 10 0.16 11 0.22 12 0.22 13 0.3 14 -0.16 15 -0.33 16 0.48 18 -0.15 19 0.57 2 -0.68 20 0.06 21 0.28 22 0.69 25 -0.15 26 0.26 27 -0.15 3 -0.57 31 -0.15 32 0.08 33 0.12 34 -0.15 35 -0.15 36 0.28 37 0.19 38 -0.15 39 -0.15 4 -0.57 5 -0.36 54 0.15 58 0.15 6 -0.51 65 0.15 66 0.37 67 0.4 68 0.15 69 0.15 7 -0.66 73 0.15 74 0.15 8 0.05 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 9 donor 4 6 10 11 12 rings 5 8 14 15 17 18 rings 6 17 18 25 27 31 32 rings 6 20 23 24 28 29 30 rings 6 33 34 35 37 38 39 rings 6 7 10 13 14 15 16 rings 39 1 1 0 0 0 0 0 1 2