70610862 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 41 42 43 8 8 6 6 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 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 15 16 16 16 17 17 18 19 19 19 17 40 18 4 5 9 20 6 21 22 7 23 24 8 25 26 8 27 28 29 30 10 11 14 31 15 32 13 16 17 33 14 15 34 35 18 36 37 38 39 19 41 42 43 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 12 13 16 17 33 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 41 42 43 2.8366 3.5164 -2.7218 -3.5081 -3.1644 -5.0157 -4.6735 -5.4501 -1.2222 -0.4442 -0.6222 3.0065 1.5337 0.9338 0.7557 3.738 3.3562 3.5828 3.5625 -2.9792 -3.2597 -3.2307 -2.6449 -2.8921 -5.3006 -5.5458 -4.9641 -4.9386 -5.2949 -6.5232 -0.8964 -1.2085 3.4227 1.5246 1.201 4.8135 3.3679 2.9419 4.4426 3.0808 2.7084 4.4949 3.4665 -3.1816 1.8413 0.0198 -1.1396 1.3722 -0.9306 1.5709 0.4151 -0.1837 -0.3134 -0.2422 -0.7632 -0.5593 -0.5011 -0.4299 0.4066 -2.0885 1.7416 2.9656 0.0334 -1.2408 -2.0882 2.1917 1.445 -0.9863 -1.7392 2.512 1.6587 0.416 0.5585 -0.2704 -0.1438 -0.8411 -0.6005 -0.4725 0.2019 0.5157 -2.1294 -2.2116 -3.994 2.9143 3.0244 3.8622 0.0422 1.241 0.4631 -0.1734 -0.1225 -0.0415 0.0094 -0.6147 0.3457 1.4962 -0.9122 0.0163 0.1309 1.3889 -1.0196 -0.6978 -0.707 0.0169 -0.8617 1.5321 -1.2374 0.303 0.3896 -1.1829 1.0163 -0.5575 -0.4709 1.0702 -1.7007 -0.4454 2.4834 -1.8214 1.031 2.2955 -2.0097 -0.7594 -1.7239 -1.7197 -0.7714 -0.4331 -1.5414 -1.4285 -0.2431 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04356FAE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 36.7163 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10759866 29 18201439207058655007 11089746 13 17896025586268668213 11128504 68 15554452945666898392 11405975 8 18339645529816201427 11543360 7 18412826906310465771 12107183 9 17692255136323286827 12616999 72 16917356930451640572 12730499 353 18336838579604313226 13167823 11 18341611482503484871 13533116 47 18409168771164468663 13583140 156 18341619247477041835 13675066 3 17821739312384128331 13760787 19 18202281420207249487 13955234 65 18411981347488252346 14251764 38 18335423452242221117 14289901 80 18412545431159746963 14528608 73 18339363070980899605 15239154 128 18410576193134237733 15961568 22 17968097572505460484 16752209 62 15841279146748651651 17349148 13 14706919649139710467 17834072 33 18411698803169789967 17844677 252 18339088099101489941 17959699 21 18409167701654321505 1813 80 17771356279617647422 18186145 218 17749108855175912199 18222031 100 14836399233870061235 19026448 4 18408327678933519859 20645477 56 18113903758288262791 20645477 70 18201442436958574486 21452121 103 18408597063703834368 22289505 5 18409449142318675908 23522609 53 17774182187983952665 23557571 272 17677630811314234419 23559900 14 18342172224447960186 245318 6 16882742294323477660 3004659 81 18130788902010260855 312423 11 17845669057169636291 3472631 163 18336543799520942461 34797466 226 18201450224108529877 4072396 5 14490457704168493513 474 4 18041562554279739564 495365 180 18410854382661141418 5104073 3 18409169883671340195 5281201 14 18411421674336024949 633830 44 18334289843142609051 67856867 119 18412256242616763114 7495541 125 17703502268497372115 77779 3 18411982442878530927 90127 26 18187090516561367273 9971528 1 17821732710497233558 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 379.27 10.73 2.46 1.13 9.33 0.26 -0.25 2.85 1.71 -3.47 0.36 -0.44 0.03 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 777.608 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 217.3 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 75 72 90 79 48 82 13 84 50 110 107 5 66 97 3 88 54 80 100 49 27 76 35 8 96 81 62 36 46 106 31 26 99 29 55 2 91 52 10 61 65 94 25 104 16 77 45 14 69 59 64 30 71 93 74 28 57 43 60 89 37 86 39 33 95 17 23 47 44 98 51 9 24 32 102 85 87 41 92 109 56 108 19 68 105 11 78 58 6 103 12 40 70 67 63 7 83 73 101 4 21 22 20 111 53 38 15 34 18 42 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.68 10 -0.15 11 -0.15 12 0.14 13 -0.14 14 -0.15 15 -0.15 16 0.06 17 0.28 18 0.45 19 0.06 2 -0.57 3 0.14 31 0.15 32 0.15 34 0.15 35 0.15 40 0.4 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 1 donor 1 2 acceptor 6 3 4 5 6 7 8 rings 6 9 10 11 13 14 15 rings 19 1 0 1 0 0 0 0 1 3