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7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 80.5564 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.951 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122343738989105092 10411042 1 17185877731894777222 10940486 97 18189062052648295732 1100329 8 18410569561984275202 11488393 25 17756132402415673741 11763715 3 17325509081397848420 12107183 9 18335127675809482792 12202916 173 17914907427087648606 12553582 1 17182232842343148394 12788726 201 17902500820323752458 13540713 5 17898003784424956588 13690498 29 17836952340218942900 13785724 45 17116920215259898227 138480 1 17617941331213108523 140371 6 17400356145020350301 14178342 30 18050269656239094088 14790565 3 18410576162863660361 14866123 147 18338514265348019634 15042514 8 18050009088735515891 15400415 2 18410573968262804140 15664445 248 17624704448890400079 15705408 1 17978229361817225807 15927050 60 18412262818064799294 16087824 20 18050289469229425555 16728300 4 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18195532480903103702 653340 110 18051967319282104456 6679774 75 18115858608248288786 7164475 11 17832707151124690260 77188 2 17113820150657140903 79837 15 18411140276853186233 9709674 26 18197221562828732238 9777508 108 18268143347921827928 9981440 41 18409168801324108041 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 530.51 10.1 8.04 0.67 2.94 15.12 -0.01 -13.85 0.35 -5.35 -0.42 -0.05 0.12 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1167.865 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 279.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 42 43 29 32 8 6 23 44 13 4 45 27 40 22 5 7 31 37 24 19 9 28 35 41 20 2 26 30 34 46 14 33 15 25 39 21 11 17 12 18 36 38 10 16 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.56 11 0.18 13 -0.33 14 0.18 15 -0.18 16 0.14 17 0.37 18 0.37 19 0.6 2 0.59 20 0.28 21 0.28 22 0.72 23 0.62 25 -0.15 26 0.16 27 -0.15 28 0.41 3 -0.84 37 0.15 4 -0.71 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.62 50 0.4 6 -0.62 7 -0.62 8 -0.62 9 -0.9 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 4 acceptor 1 9 donor 3 8 9 28 cation 4 2 5 6 19 cation 4 3 5 7 22 cation 5 2 4 13 15 16 rings 6 1 3 17 18 20 21 rings 6 10 11 12 13 14 15 rings 6 5 6 7 19 22 23 rings 6 8 24 25 26 27 28 rings 28 0 0 0 0 0 0 0 1 6