71312901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 18 19 19 19 20 21 21 21 13 14 10 17 12 30 14 31 15 20 16 17 20 11 16 29 11 12 22 14 23 13 24 15 25 26 27 28 18 19 32 33 34 35 36 37 21 38 39 40 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 12 11 22 2 1 11 9 10 14 23 3 1 12 3 10 13 24 1 1 13 1 12 15 25 3 1 14 1 4 11 26 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -0.9363 1.2358 -0.1857 0.5344 -3.6628 4.0825 3.5057 -5.2923 1.7842 1.1698 1.4545 -0.2146 -1.2997 0.2622 -2.6547 3.0749 2.4725 3.1329 2.3897 -4.9498 -5.9031 1.9181 2.3258 -0.4735 -1.4037 0.1319 -2.8375 -2.7006 1.0181 0.4798 0.0106 2.5579 4.1713 2.7223 1.7182 3.3834 2.0391 -5.8245 -6.9261 -5.6851 -0.6844 1.9842 -0.8141 -1.2648 0.2658 -1.3281 2.0392 -0.5885 -1.6301 0.6429 -0.3022 0.3943 0.293 -0.3363 -0.1147 -2.0248 2.5609 -3.4455 3.9583 -0.0314 0.4263 0.491 0.0543 1.21 1.2606 0.6482 0.4054 -1.1986 -2.2745 -0.7064 -0.9884 -4.1014 -3.788 -3.4959 4.5545 4.4148 3.938 1.509 0.1835 -0.0878 -0.8769 0.0887 1.947 -2.6167 -0.2456 0.0833 0.5142 1.1516 -0.1285 0.5743 -0.6022 1.1899 0.1058 -1.5702 0.6735 0.1728 0.1174 0.6668 -0.4179 0.1174 -0.9447 1.3642 -1.1665 1.8756 -0.4035 -2.0375 1.6212 0.8334 0.0458 2.6476 -3.3877 0.0068 0.6814 1.6789 0.2049 -0.3955 -1.4529 -1.0707 -0.6434 -1.8841 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0440260500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 36.8107 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.797 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 70 18060126665795433222 10759866 29 18127966615018499455 11405975 8 18410580557364069945 12173636 292 17401484248472496652 12592029 89 18340772653678103000 12644460 14 18341900709405034808 12730499 353 18264220277717696465 12930653 34 17903081366805768419 13134695 92 18336544915325696380 13583140 156 18335993063831674099 13955234 65 18411139181520689353 16945 1 18410849975829588140 17349148 13 17560802087498955491 17876694 64 17845378739003073648 1813 80 18058174916840076990 18222031 100 18059573516841680694 18785283 64 18188769569400931096 20369508 70 18335139756719341475 20473742 2 18408880737355537014 20645477 70 18201166515748772903 20832881 197 18042967571342149363 21452121 103 18334849537416140897 21524375 3 17985837153226645880 23419403 2 18042387072247159412 23558518 356 17193742508482635728 23559900 14 18335420183623454595 25147074 1 17773860055933961135 3286 77 18187647946838247855 394222 165 18058455463908270048 465052 167 18273215262017362903 474 4 18266178511847614944 77188 2 18192992626206901392 81539 233 18267871751174822909 8272917 22 18410294748153590048 9841814 1 18340781337822445911 9999458 23 18335138708662782390 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 380.23 9.1 3.31 1.44 16.5 1.88 0.54 -1.11 -0.42 -6.72 -0.14 0.34 -0.52 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 762.139 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 219.9 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 26 20 83 75 24 158 23 52 116 9 109 147 114 61 62 73 67 45 145 129 36 155 55 157 103 131 123 47 35 111 89 34 31 108 91 139 7 100 121 141 43 95 6 122 84 80 85 107 81 120 93 68 152 137 46 29 142 63 88 124 49 51 65 130 134 58 3 5 30 78 28 126 156 66 72 37 54 161 32 17 99 98 50 44 82 42 13 11 149 79 97 143 153 59 8 110 14 53 150 64 48 60 19 57 96 113 10 76 2 27 128 102 90 21 70 127 106 119 146 25 94 12 16 132 56 92 15 138 101 148 154 77 33 160 104 118 135 39 4 144 159 86 87 41 105 140 151 18 115 22 117 69 125 71 112 74 38 40 133 136 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.56 10 0.28 11 0.3 12 0.28 13 0.28 14 0.56 15 0.28 16 0.57 17 0.66 18 0.06 19 0.06 2 -0.43 20 0.66 21 0.06 29 0.37 3 -0.68 30 0.4 31 0.4 4 -0.68 5 -0.43 6 -0.57 7 -0.57 8 -0.57 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 10 11 12 13 14 rings 21 5 2 3 0 0 0 0 1 2