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2.594 1.6445 0.8676 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013F456400000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 110.8816 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.902 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15410895162704274043 10100884 174 17985818475285068255 10299344 5 18410576197064883330 10391435 84 16950568839036832960 10533779 47 15195020352890397030 10625338 86 14908180824498464491 11973863 73 18335980861634212795 12082328 90 17240475893005743453 12144603 126 18410018771125603636 12522641 24 18341051938987136904 12539765 74 9007064595075226312 13668630 136 16732984210983555096 13673619 4 17603583023699113516 13685833 64 17675926491113515084 14251764 18 18411139151313271958 150020 25 15502373430681839558 15064981 194 9726764250155557066 15064986 266 17240767233691430068 15183329 4 18040713684179503027 15198563 99 15574982941224278647 15289351 153 14764077696917420582 15301273 46 16415484835575110100 15328684 2 18270685251254010720 15419008 91 14924500982820937831 15510794 2 16443061703490003602 1754908 1 17060617810835970170 19301679 30 18270403764088443572 19315958 150 14117512165353493986 2026 5 17822284643955350267 21033648 29 14332827293958765582 22149856 69 18059293163763894946 22288116 15 10881695606653350761 23522609 53 18192740962251137429 397638 26 15913606189696788015 44389302 135 18268422444378941130 44880568 143 15285634357652513734 5219985 9 18409449202047661517 5470011 282 16370729236362721974 58083652 198 18201421610873496853 9953998 17 15267342951280233999 9962374 69 18114457984640879845 999808 66 17022910038370840497 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 601.18 33.3 2.2 1.8 16.08 0.56 -0.13 14.51 -6.23 -0.55 -0.47 -0.97 0.25 -6.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1277.48 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 336 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 65 64 42 24 75 141 100 146 112 150 144 63 38 28 54 52 92 30 74 84 55 128 121 85 114 71 62 72 143 99 149 139 21 126 123 37 43 50 46 96 26 118 56 35 119 73 127 66 40 111 135 122 2 70 110 69 25 61 15 132 142 108 32 16 120 97 33 48 76 107 34 41 93 151 138 67 134 137 23 106 17 19 44 57 124 140 68 102 136 18 45 83 115 1 27 125 117 6 4 130 31 148 116 58 39 79 47 12 131 29 103 88 98 78 77 11 22 101 9 145 104 109 91 53 10 51 13 90 7 14 82 87 36 59 5 20 105 8 89 147 129 113 80 81 60 86 95 49 133 94 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.18 10 -0.42 11 -0.23 12 -0.88 13 0.32 14 -0.07 15 0.14 16 0.57 17 0.12 18 0.72 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.36 30 0.28 31 0.28 32 0.28 35 0.37 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 5 -0.36 6 -0.57 7 0.31 8 -0.55 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 5 7 10 11 14 15 rings 6 17 20 21 22 23 24 rings 6 19 25 26 27 28 29 rings 32 0 0 0 0 0 0 0 1 14