107905 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 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 23 24 25 25 27 27 28 28 29 29 30 31 12 15 11 23 17 42 22 43 24 46 23 26 47 30 48 31 49 32 50 12 13 33 16 34 14 35 36 15 17 18 19 20 21 22 37 24 38 25 39 22 40 27 26 26 41 28 29 31 44 30 45 32 32 1 1 1 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 2 2 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 1 2 11 2 12 13 33 1 1 12 1 11 16 34 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 40 41 42 43 44 45 46 47 48 49 50 -1.4133 -0.2736 2.2462 1.5821 -3.7707 0.7055 -6.0581 3.3323 4.2054 4.7837 -0.9784 -2.0171 0.0153 0.4152 -0.3134 -3.0974 1.5248 0.0869 -2.9408 -4.2442 1.9148 1.1985 0.6948 -3.9334 -5.2369 -5.0814 1.7766 2.4837 2.0424 3.0601 3.5011 3.7894 -1.4776 -2.5134 -0.4723 0.909 -0.4766 -2.0451 -4.3754 2.7779 -6.126 2.9725 0.9746 2.2557 1.4904 -2.9192 -6.775 2.7301 3.8679 5.1761 -1.6739 0.5108 -3.3954 -4.8636 2.3588 1.2511 2.5757 0.768 4.321 3.0156 -0.5444 -1.1537 -1.6236 -2.4823 -2.4661 -0.1546 -3.3313 -3.2558 0.6547 -0.0468 -4.1297 -4.0886 1.1186 1.5737 0.8721 1.6824 1.622 2.7431 0.9513 1.4226 3.2145 2.5542 -0.1274 -2.0023 -2.28 -1.2118 -3.2222 0.5842 -0.6708 -4.7856 0.9468 -4.0326 -4.7094 3.2581 0.0637 2.1458 2.5106 0.0091 4.6427 3.8041 -0.5726 0.9183 2.0954 -2.3818 -2.3133 2.8657 -0.749 -2.4011 0.6897 -1.6836 1.5737 0.6228 1.9989 0.8294 -0.3667 0.2523 0.9393 -1.4478 -0.872 1.0375 -0.1365 -1.3307 1.6517 -1.2119 0.6975 -0.4271 0.768 1.1512 -0.4083 -1.2377 0.3215 -0.8729 2.4583 1.1165 2.7315 2.4756 -2.3774 -1.484 1.9174 -0.052 1.318 1.984 -3.1257 2.0804 -0.7005 -2.7323 -0.0948 -2.4874 1.5433 -1.2701 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001A58100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.2552 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.019 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18268729353671085905 10190108 129 17982745370444851195 10369192 42 18188786062080869749 10675989 125 18271817799849984736 10721379 63 18266468598386143737 107951 10 18043264637224412450 11477941 20 17190973470464308134 11488393 25 18263654973969040811 11578080 2 17535793704236295651 11720765 8 17983008956054072956 11763715 3 16628836167630556915 12160290 23 17690819573654013043 12422481 6 17756103914150593562 12741549 16 17692228761029296937 12788726 201 17546144755212533450 133893 2 18193293904797747305 13681431 1 18053659175113229091 140371 6 18126007061732968323 151778 21 18409725153933383881 15210252 30 17543630825244547117 15463212 79 17902778992734233056 15664445 248 17905891379266522259 16988056 13 17761192342216442373 17357779 13 17337005124344216747 17899979 19 18115877300641817810 1813 80 17767962031129502235 18785283 64 18337945684987391675 20600515 1 17762046649760690987 21033648 29 18268153243442744288 21304303 282 17767089345050525990 21641784 216 17551809018676615102 21857420 4 17400343560623833349 23419403 2 17542281934968301995 23559900 14 18119518844302542931 24893989 43 15380973917114582396 25019877 29 17910410694627212727 26353 1 17693089665411521527 3298306 158 18409174320008715154 3411729 13 18261393313200697945 376196 1 18261110802635715897 4015057 19 16915397717112493976 4394409 98 18339378409258666942 44802255 64 17900005981923383492 46194498 28 18192988232645177637 5081480 168 17974286517726548725 5252454 2 18341047501894874113 5265222 85 18044680795690405756 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.85 9.1 6.32 2.24 10.12 5.19 -0.02 -12.66 -3.22 -7.71 -1.95 -0.86 0.39 0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1336.642 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 42 76 44 60 78 67 46 75 71 56 33 72 64 65 40 34 55 13 23 69 2 74 53 43 73 39 32 70 47 51 31 36 5 66 77 41 15 49 11 38 59 35 62 14 63 16 12 6 4 61 52 58 9 7 50 19 37 3 48 80 17 8 26 54 28 30 45 22 57 18 79 68 10 27 29 20 25 24 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 46 1 -0.36 10 -0.53 11 0.28 12 0.42 13 0.14 14 -0.14 15 0.08 16 -0.14 17 0.08 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.08 23 0.63 24 0.08 25 -0.15 26 0.08 27 0.09 28 -0.15 29 -0.15 3 -0.53 30 0.08 31 0.08 32 0.08 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.45 43 0.45 44 0.15 45 0.15 46 0.45 47 0.45 48 0.45 49 0.45 5 -0.53 50 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.53 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 1 acceptor 1 10 donor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 6 1 11 12 13 14 15 rings 6 14 15 17 18 21 22 rings 6 16 19 20 24 25 26 rings 6 27 28 29 30 31 32 rings 32 2 2 0 0 0 0 0 1 998