68831262 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 17 9 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 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 20 22 22 23 23 25 26 27 27 28 28 29 29 30 31 32 32 33 35 36 24 31 17 18 21 15 26 50 21 55 56 26 36 35 36 10 11 37 38 12 13 21 39 40 14 41 16 42 19 30 22 23 19 43 24 25 20 44 45 46 27 28 24 47 25 48 49 29 31 51 32 52 34 35 34 33 33 53 54 57 58 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 3 2 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 3.8172 7.5336 4.3695 -3.6335 -0.8522 -2.843 -0.6566 -2.49 -4.7537 -5.2859 -4.0243 -4.4987 -6.5718 -4.9973 0.4684 -7.0702 3.0933 4.5396 -6.2832 5.8825 -3.4963 1.3883 0.861 2.7008 2.1734 -1.4185 6.0882 6.9251 -2.707 -4.1914 7.3364 8.1731 8.379 -3.5138 -3.1956 -1.2461 -4.0771 -5.5743 -3.1776 -4.7008 -3.4951 -7.1943 -8.0711 3.7594 4.4605 -6.686 1.0878 0.1549 2.4654 -1.5006 5.2831 6.7796 8.985 9.3506 -2.7418 -2.4373 -4.1975 -0.6567 -2.2304 1.3321 -0.4002 6.0651 -2.2852 6.3893 -4.6008 -5.8146 3.5393 2.248 4.347 1.0973 2.1918 -0.1095 -1.8122 0.985 -0.8732 1.0145 -0.1656 1.324 5.6726 -2.203 -0.9521 -1.7335 -0.4824 -3.4881 1.1807 1.7554 -3.4598 -1.2884 1.469 2.0439 1.9004 -2.2796 -4.6645 -5.7122 3.3491 4.1353 3.771 4.5518 1.1443 3.0815 0.9415 1.4888 1.423 -1.0987 -2.8622 -0.6422 0.1791 -1.7438 0.8469 1.8699 2.3796 2.1248 6.0438 7.2973 -4.755 -6.6205 1.2891 2.8593 -1.0311 -1.2323 -0.7976 0.9023 -0.3495 0.6368 -0.6453 -0.1224 0.4346 -0.1693 0.4156 0.3215 -0.8492 0.9067 -0.9541 -0.9765 0.8595 -0.3829 -0.0773 0.1239 -1.8748 0.0714 -1.9272 -0.3061 0.9894 -1.2031 0.1873 0.2744 1.5413 -0.6512 0.7211 0.2348 0.6499 0.1311 -1.4891 -1.0666 0.8286 1.2739 -0.5874 0.4599 1.3261 -0.3654 -1.9911 1.2463 0.9351 -2.6411 -2.7382 -1.3631 1.6383 -2.274 -1.2897 1.1511 1.8514 0.7016 1.0594 0.1085 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A481E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.4383 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.883 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10951579 204 18266481900464466932 11761917 142 18412543202409850056 13782708 43 11746927720651928822 13947930 73 11746946386268412040 14040221 222 18120930865655870461 14429114 114 18194688069005878309 14615647 1 18267019449818255728 15326921 28 18410005533466522379 15328684 2 18042107908479617538 15400415 2 18193281780237829045 155225 5 18411423890745254725 16990350 14 18193000305007020478 19304671 126 17702116763740381565 20982279 24 14780364784978568352 21133410 221 17773016777644462353 21772524 286 18410295839740902492 21814621 53 18129954489699052278 21859007 373 18271816730893095606 23522609 53 17460611440255245742 23569914 2 17343465012955809264 3525247 154 18060415781388225352 3918712 181 18339079264581148101 393628 179 18343292687105872273 437795 171 18046908182499133917 44249763 50 17845931948108051174 4487111 67 18338520733885291301 9896288 288 18191872442723533178 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 703.8 22.55 9.4 1.46 35.22 2.78 0.21 26.1 7.28 -17.29 0.69 2.68 0.42 1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1516.156 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 383.8 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 41 69 53 66 29 56 25 72 71 37 46 64 31 10 52 67 33 19 40 62 24 74 22 58 3 32 34 39 68 9 6 15 47 21 61 42 48 63 76 65 28 51 38 2 35 70 77 27 60 5 44 14 20 4 26 30 55 50 45 7 23 54 12 16 36 8 11 49 75 43 13 18 17 57 73 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.18 10 -0.14 11 0.06 12 -0.15 13 -0.15 14 0.07 15 0.1 16 -0.15 17 0.08 18 0.42 19 -0.15 2 -0.19 20 -0.14 21 0.57 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 0.41 27 -0.15 28 -0.15 29 0.07 3 -0.36 30 -0.07 31 0.19 32 -0.15 33 -0.15 34 -0.07 35 0.16 36 0.47 4 -0.57 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 56 0.37 57 0.15 58 0.15 6 -0.8 7 -0.62 8 -0.62 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 5 7 26 cation 3 7 8 36 cation 6 10 12 13 14 16 19 rings 6 15 17 22 23 24 25 rings 6 20 27 28 31 32 33 rings 6 7 8 26 29 35 36 rings 36 0 0 0 0 0 0 0 1 9