71219385 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 9 9 8 8 8 8 8 7 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 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 29 30 28 29 9 21 10 22 11 48 12 49 27 55 15 16 47 11 13 31 12 14 32 15 33 16 34 17 35 36 18 37 38 39 40 41 42 19 43 44 20 45 46 21 23 22 24 25 26 27 50 29 51 28 52 30 53 28 30 54 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 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 9 3 11 13 31 1 1 10 4 14 12 32 2 1 11 5 15 9 33 2 1 12 6 16 10 34 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 -3.2399 -2.4823 -0.2336 2.3096 2.0377 5.1697 -5.1582 2.8381 0.1551 3.1479 1.4055 4.2623 -0.9626 2.3545 2.4038 3.7549 -2.1715 1.2899 -2.4469 0.5759 -1.4727 1.1233 -3.6834 -0.6422 -1.7478 0.4413 -3.9514 -2.9858 -1.3154 -0.7759 0.39 3.5892 1.1502 4.812 -1.2512 -0.6545 2.9939 1.8294 3.2819 1.9672 3.3069 4.6311 -3.0415 -1.9811 1.7574 0.5801 3.285 1.4819 5.527 -4.4386 -1.0767 -0.9986 0.8553 -1.3032 -5.7029 -0.8697 -3.5562 2.0199 -1.0302 3.6712 -1.0983 -0.46 1.4576 2.6068 -1.5485 3.4382 -0.535 3.4727 -1.7846 2.7459 0.8032 2.5944 -2.843 1.6733 -2.5645 1.4323 -1.6953 1.0211 -3.1994 0.5836 -1.4354 0.1637 -0.0514 -2.9483 -2.0637 1.7973 -2.4946 4.4084 -0.3587 4.2402 3.9857 -2.1043 -0.8729 3.3968 2.6324 0.6802 1.4454 3.2302 1.9879 -3.833 -2.8572 1.5837 4.2877 -1.9165 1.1908 -3.8888 0.4061 -0.7473 -1.8645 -0.197 -2.8495 1.7735 -0.6492 0.8272 1.6002 -1.3935 -0.9215 -0.0659 0.6023 -0.2168 0.3422 -0.4466 1.1806 -1.5008 -0.5884 -0.9895 1.4767 -1.2412 0.323 0.0503 -0.6547 1.0031 0.2296 0.326 -1.7298 2.1945 -0.8382 -1.8192 1.5221 2.4536 1.3082 0.1266 -0.1014 0.4865 0.4501 2.0973 -2.3303 -1.8104 -0.6903 -1.5878 -1.9824 -1.1547 1.677 2.3705 -1.1766 -2.0765 0.8416 2.1053 -1.0082 0.9938 -0.3934 -2.4968 2.9269 3.3818 -0.1598 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043EB8B900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 71.7876 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.034 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 17831037736857201910 10721379 63 17545823458111224069 11370993 70 11314897703006989388 12156800 1 16372126826983409291 12293681 4 18338526235743392934 12422481 6 17755609348967594291 12553582 1 18199173019209971125 128993 33 17333364606747379299 13149001 5 18334579074508366594 13402501 40 18262523713769153447 14787075 74 18408326566536860535 17492 54 18113620058064890190 19026451 147 18054191467774747319 19319366 153 17687761440711198273 19930381 70 17983574392735159463 20764821 26 18194131921763344888 20775438 99 17911491484097303047 20905425 154 17900822970075186987 21285901 2 17177147579426363075 23419403 2 18191318279992435555 238 59 18334290967970555009 35225 105 16749253916209807205 392239 28 18263948569628531467 4112364 45 12326448306800461351 437795 51 18335419119463517199 4409770 3 16826701406816666972 463206 1 18412831256880689217 6287921 2 17773855597752444280 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 568.51 7.07 5.1 2.15 0.91 1.26 0.06 -0.24 -3.89 0.41 2.62 -1.12 -1.08 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1227.652 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 312.6 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 64 65 35 19 29 8 85 28 31 90 24 88 46 76 40 47 54 75 49 84 10 80 4 81 57 67 51 52 37 44 5 95 48 22 32 50 92 16 3 87 78 69 53 2 61 43 6 23 55 34 26 14 56 73 7 62 21 59 66 71 74 17 13 91 39 45 60 9 82 83 41 58 72 18 38 27 20 70 63 36 89 79 25 42 12 68 11 94 30 33 93 77 15 86 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.19 10 0.28 11 0.28 12 0.28 15 0.27 16 0.27 17 0.14 18 0.14 19 -0.14 2 -0.19 20 -0.14 21 0.08 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.19 29 0.19 3 -0.36 30 -0.15 4 -0.36 47 0.36 48 0.4 49 0.4 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.45 6 -0.68 7 -0.53 8 -0.9 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 1 8 cation 1 8 donor 6 19 21 23 25 27 28 rings 6 20 22 24 26 29 30 rings 6 3 9 13 17 19 21 rings 6 4 10 14 18 20 22 rings 30 4 4 0 0 0 0 0 1 6