49795456 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 7 7 7 7 7 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 2 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 17 19 20 20 20 21 21 21 22 22 22 18 4 7 9 9 12 16 18 20 21 16 22 30 8 12 10 13 14 11 23 15 18 24 17 25 19 26 17 27 19 28 29 31 32 33 34 35 36 37 38 39 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.9314 -2.0259 -3.3289 -1.6191 3.6429 -2.2374 -1.2419 0.1493 -3.283 1.0765 2.4213 -2.0657 0.5668 -4.2663 2.8388 -2.5441 1.9115 3.3886 -3.9483 2.978 4.5857 -0.9303 0.761 -1.8183 -0.142 -5.2689 3.884 2.2366 -4.6688 -2.9475 3.7434 2.2534 2.4588 5.041 4.0536 5.3707 -0.6357 -0.9086 -0.1884 0.4396 0.3574 2.0211 -0.8852 -1.3756 -3.1085 1.4812 1.5085 0.7347 0.7236 0.7496 2.4898 2.3195 -0.2739 1.5606 -1.8144 2.3458 -0.0684 -1.5248 -1.9343 -2.2598 -3.4867 0.0923 3.5314 2.936 -0.0269 1.5884 2.9766 -2.3329 -3.834 -2.1838 -1.2652 -2.8497 -1.7665 -3.1534 -2.5422 -2.9413 -4.5552 -3.3042 1.753 0.0984 0.8067 -0.2735 0.3087 -0.5649 0.1141 -0.2673 0.5263 0.4183 0.0484 0.5529 -1.3227 0.5898 -1.007 -0.2102 -1.6924 0.7627 0.2407 -0.8667 0.9795 -0.9947 1.2469 0.7016 -1.8705 0.9201 -1.3041 -2.5146 0.2728 -0.5202 -1.608 -1.3299 -0.5668 1.8419 1.3178 0.2724 -1.8971 -1.2303 -0.2106 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7D18000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 62.2381 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.657 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18195818580937353302 10759866 29 18117570727844923780 11370993 70 18058721386713651050 11578080 2 17972851891081102949 12403259 327 17489584580073082608 12422481 6 18195554540092467971 12553582 1 17981611777464876815 12633257 1 17775575246923343601 13140716 1 18339365158303083937 13402501 40 17769382617396210286 13583140 156 17703209768255671608 14081887 123 18057872731245897120 14178342 30 18411691110899115624 15006816 218 18127136268859431095 15099037 8 18334858358941265801 16110190 28 18338792296378169930 16752209 62 18341327890424031381 17492 89 18261961846253336883 1813 80 17676206845151253964 19026451 147 15972132386538204158 19141452 34 18264768753383631024 20291156 8 18333168358224666040 20442098 301 18411422846972768980 21421861 104 18264224658177993691 21634736 98 18261118521040008470 21756936 100 16913660502179261672 235170 7 13190631464634406570 23559900 14 17988098707116782708 23598291 2 18113627763252446236 23728640 28 18342455946040661363 532947 4 17403174799181793429 58807428 26 18199202693713590561 6992083 37 18263653874236464177 7064713 232 18200312117434886682 7097593 13 18410012169254181332 9981440 41 17468201488559291424 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 421.98 8.23 3.76 1.24 1.48 1.98 0.1 3.43 -2.81 -0.48 1.26 1.01 -0.25 -1.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 916.462 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 232.2 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 36 12 47 46 38 18 35 43 39 31 41 34 45 33 32 15 29 42 7 30 5 22 13 28 16 17 44 8 6 25 48 26 4 24 40 23 20 37 9 2 19 3 14 11 27 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 10 -0.15 11 0.09 12 0.08 13 -0.15 14 -0.11 15 -0.15 16 0.49 17 -0.15 18 0.54 19 -0.14 2 0.51 20 0.3 21 0.3 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.4 4 -0.65 5 -0.66 6 -0.82 7 -0.2 8 0.05 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 6 donor 3 2 3 9 cation 3 4 6 16 cation 5 2 3 7 9 12 rings 6 2 4 9 14 16 19 rings 6 8 10 11 13 15 17 rings 22 0 0 0 0 0 0 0 1 2