71760645 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 8 8 8 7 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 17 18 18 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 28 28 28 29 29 29 30 30 31 31 31 18 62 19 27 31 9 10 17 12 14 19 13 16 21 19 22 50 9 10 11 12 32 33 34 35 13 15 36 37 14 18 38 16 20 23 39 40 41 42 43 26 44 45 46 47 24 25 48 27 49 28 51 52 29 53 54 27 55 30 56 57 30 58 59 60 61 63 64 65 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 5 18 13 38 2 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -2.2277 -3.2052 6.1632 1.5629 -1.3781 1.4967 -3.4408 0.6596 0.3661 1.5416 1.386 -0.5434 0.6671 -0.7638 2.6993 2.7409 1.2561 -0.9114 -2.7098 3.8673 1.1265 -4.8206 3.8871 -4.9183 -5.5996 5.0199 5.0281 -4.527 -5.2073 -5.3233 6.108 0.4202 -0.5925 2.5243 1.0548 -1.123 -0.2186 -1.2518 1.1115 0.3575 2.0972 -0.7393 -0.2282 3.8967 1.5669 0.0436 1.5091 -5.2726 3.8412 -3.0334 -5.9516 -4.2877 -5.4459 -6.6726 5.9154 -3.455 -4.694 -4.1819 -5.8543 -6.3786 -4.9704 -2.3066 7.0942 5.9264 5.3868 -1.6075 2.1712 -1.8791 3.5166 0.7934 -1.5489 -0.0871 2.0289 2.6678 3.2775 0.6532 1.9464 -0.4757 -0.5646 0.2759 -1.1216 4.9104 -1.113 1.0399 0.9419 -2.9393 -0.0052 -1.8717 0.2364 -1.2583 0.2026 -1.1831 -0.9956 -2.4879 -2.2266 -3.2968 1.9922 3.2003 3.0989 4.0593 2.8751 1.7876 -1.2316 5.0364 5.282 5.5485 -0.3408 -1.9385 2.0212 -3.5255 -3.0611 -3.2789 0.8535 -2.9471 -1.0098 0.5092 1.0828 -1.4678 -1.0723 0.726 -1.1939 -0.7978 -2.7912 -3.329 -2.0853 -3.1027 -1.9427 -3.6871 -3.5901 -3.7453 -2.6618 -0.5628 0.9089 0.7779 -0.9854 -0.5037 -0.228 -0.4355 0.95 -0.6806 -0.3558 -1.3878 -0.6706 -1.0915 0.0192 -0.0883 1.0781 -2.5096 -0.5883 0.4462 -0.6713 0.1973 0.2022 1.7074 -0.2162 0.7394 0.6178 2.5234 0.603 2.1016 0.7647 1.8108 1.0077 -1.1285 -1.28 -1.3709 -2.4228 -0.378 2.1565 0.5707 0.7866 -3.2669 -2.7231 0.553 0.1397 -0.6224 -1.6369 -0.3144 0.0888 -0.2617 1.9573 2.0044 -1.2818 -0.0801 1.0659 2.4024 3.5883 0.3614 0.3285 2.3657 2.6572 -3.5711 1.0371 -0.2749 1.4566 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446FB0500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.552 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.081 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17834946478142611904 10076449 9 18340498811691583990 10169797 241 17903382603127877219 105312 117 11095872774613756936 10675989 125 16894255899533024181 1100329 8 18200306757421481908 11135926 11 8502384359488484637 11445158 3 18187363293912702462 11578080 2 12175356849951567705 11796584 16 17095517392517688667 12422481 6 17917430869937955510 12633257 1 18341066185039392307 12788726 201 18271247102513688428 13140716 1 18125715927379648237 13257819 101 12679461954391920017 13540713 5 17629470071697951733 13583140 156 18409725180145929519 13782708 43 17458341923169356962 14028597 1 17916040129700623544 14251764 30 18259983756257649482 14739800 52 16628265786993446889 14790565 3 17109606813811094029 14950920 106 18269853063345178547 14955137 171 18413109455013228172 15163728 17 12895074071385479465 15183329 4 9871754580752250327 15927050 60 17765715007435384412 18785283 64 18192151718407287032 19315092 285 18058172911522749643 19319366 153 17907588277779694684 20028762 73 18200871885177264487 20739085 24 18130519551894544854 21033648 29 17345456129386084721 21796203 349 18267890382895635410 23559900 14 17967811704388446453 25147074 1 17629753732828872741 2747138 104 18339919304697532234 2838139 119 11887673940148047706 3380486 145 18200010868698089220 392239 28 18337115557465552051 4015057 19 18340192056553745765 44802255 64 10807347764480902496 5104073 3 18339631232228704608 6009941 240 17968931964306884221 636775 8 18192718848503708126 9896288 288 17839741470310676562 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 600.43 12.82 4.47 1.85 3.06 3.97 0.23 -12.5 -7.68 -3.67 -1.23 2.29 -0.6 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1291.914 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 333.4 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 14 4 5 6 12 9 8 3 10 7 2 11 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.68 10 0.21 11 -0.16 12 0.3 13 -0.33 14 0.48 16 -0.15 17 0.27 18 0.28 19 0.69 2 -0.57 20 -0.15 21 0.26 22 0.3 23 -0.15 26 -0.15 27 0.08 3 -0.36 31 0.28 4 -0.69 44 0.15 49 0.15 5 -0.66 50 0.37 55 0.15 6 0.05 62 0.4 7 -0.73 8 0.16 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 4 4 8 9 10 rings 5 6 11 13 15 16 rings 6 15 16 20 23 26 27 rings 6 22 24 25 28 29 30 rings 6 5 8 11 12 13 14 rings 31 1 1 0 0 0 0 0 1 2