56593037 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 8 8 7 7 7 7 6 6 6 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 2 2 3 3 3 4 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 12 13 36 10 11 12 5 6 12 14 16 8 9 22 23 10 24 25 11 26 27 28 29 30 31 14 15 32 16 17 18 33 19 34 20 35 21 37 21 38 39 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 13 2 14 15 32 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 3.3209 -1.8193 2.712 1.2015 0.2675 0.8971 3.0292 1.6806 3.9014 1.8764 4.0309 2.4928 -1.9835 -0.7229 -2.7378 -0.3418 -3.5612 -2.6005 -4.2472 -3.2864 -4.1098 3.5504 2.8719 1.0978 1.1114 4.8942 3.4513 2.3994 0.9192 4.5809 4.5879 -2.6611 -0.8808 -3.6752 -1.9549 -1.4257 -4.8879 -3.1767 -4.6431 -1.9611 -0.7605 0.2577 -1.5461 -0.7667 -2.865 2.9684 2.4496 1.826 1.3301 0.703 -1.1101 -1.2073 -1.6356 -0.1191 -2.9065 -0.468 1.2195 0.5218 2.2094 1.8605 3.4793 3.7083 2.0783 3.2692 2.2053 1.4261 1.7099 0.9411 -0.1385 1.0417 -2.0686 -3.8419 -1.5076 1.5203 -1.4982 0.2502 3.2522 2.6314 0.9199 -2.4862 0.4633 0.311 -0.2885 0.4329 -0.491 0.0103 -1.0124 1.0264 0.0143 0.6178 -1.118 -0.498 -0.3439 -0.0608 0.7266 -0.7106 1.4304 -0.007 1.0636 0.3279 -1.2836 -0.8415 0.462 -1.2779 -1.9298 1.9131 1.3831 -0.4215 0.8959 -1.1907 -0.081 1.0221 -1.531 -2.9834 2.2643 -0.29 1.6121 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035F8A8D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 49.07 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.657 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18041290850759685899 10498660 4 18047739687781835533 10681291 71 18339093664841230252 11615756 256 18337390538556919824 11640471 11 17631720553220297115 12173636 292 18196090173283765774 12403259 118 18339353051296730881 12422481 6 18120626108341189560 12633257 1 18041558010483539123 128238 76 18129105705302878451 128993 33 18339637940282123349 13464514 151 18339368564966458758 13583140 156 16878484770593736258 14026960 21 18408609141215024825 14123250 116 18124029289174204036 14251751 93 18202007667639583861 14251757 17 17343821172612460084 14251764 38 17976536114449533325 14289901 80 15285630010760175302 14386348 128 18410848897434289117 14713325 29 17829902284340582346 14790565 3 18335710472549082148 151778 21 18408329882009279344 15534591 1 18201441432073182239 18219364 16 18114445812782807703 20465049 17 18268733678249420212 20510252 161 17470722677363638374 20681677 76 18190458247773343349 20739085 24 18264489486505069626 21041028 32 17471284063923168418 21475661 188 17900256404218562813 21524375 3 18272651285550576223 21665062 11 18122624946595824435 21756936 100 18270122443229479876 21864079 5 18411415133058621980 22182937 141 18193280921127519538 2637199 183 18337966670076254492 312423 11 18341886420228689311 474 4 18409725153869859571 5048184 11 18411701027704840993 5161694 15 14836411340924081981 7226269 152 18060136553322371160 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 400.51 8.2 3.47 1.31 0.61 0.39 -0.45 -5.23 1.49 -1.45 0.05 0.76 0.07 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 851.187 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 221.5 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 85 71 24 80 29 41 10 78 26 46 2 82 20 52 60 35 54 72 15 48 32 33 70 55 86 17 4 12 36 77 75 79 42 66 67 47 83 53 30 69 65 22 25 40 34 18 9 56 59 44 45 27 62 7 76 13 39 49 19 57 37 63 6 3 31 58 11 23 68 61 74 51 84 64 50 38 43 73 8 14 21 81 28 5 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.57 10 0.3 11 0.3 12 0.64 13 0.6 14 0.11 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 3 -0.66 33 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 0.83 5 -0.71 6 -0.71 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 5 acceptor 1 6 acceptor 5 4 5 6 14 16 rings 6 15 17 18 19 20 21 rings 6 3 7 8 9 10 11 rings 21 1 0 1 0 0 0 0 1 1