42611257 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 17 16 9 9 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 16 17 17 19 19 20 21 21 23 24 24 25 25 26 27 27 27 28 29 29 30 30 31 31 32 32 33 5 6 8 13 22 23 18 17 38 14 20 41 14 26 12 14 19 18 20 15 34 35 27 36 37 18 22 23 22 24 21 39 40 25 26 28 28 42 29 30 43 44 45 46 47 31 48 32 49 33 50 33 51 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 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 6.2341 0.1148 -2.5441 -2.824 0.1998 0.8653 -4.3678 -1.5483 -2.0942 0.3144 -1.0961 -2.503 0.5809 -0.8745 2.048 -2.6955 -1.8775 -3.2317 0.0317 -3.0912 1.2883 -2.3747 -2.5192 -1.7009 2.4882 1.3644 2.4439 -2.022 2.4967 3.6382 3.6549 4.7964 4.8048 -0.0581 0.3851 2.2533 2.6778 -2.12 -0.0947 -4.1282 -2.2362 -1.3265 2.316 2.2812 1.8616 3.5038 -1.8871 1.6334 3.6693 3.6487 5.6835 -0.4024 -3.7525 -0.8745 0.2483 -4.9027 -3.7162 1.3496 -3.4004 3.6579 3.6944 2.1704 2.0103 -2.3308 3.2051 -2.3853 -0.2839 -2.4594 1.0731 1.5564 2.9389 2.0245 -1.2012 -0.6246 -2.7999 1.4353 3.0665 -1.1817 -1.8826 0.0924 2.2101 -0.4759 1.6416 0.2989 -2.312 -1.439 -3.3008 -2.4229 -3.305 0.7727 3.1551 4.4072 -3.7804 3.4518 -0.2492 -1.1403 -1.2376 -2.1483 -0.5553 3.2665 -1.5253 2.2584 -2.0936 1.0392 1.3714 -3.2314 1.9197 -0.2003 -0.9942 0.7627 1.6923 1.6632 0.3588 0.2538 2.0014 1.263 2.3943 -0.9196 -0.2594 -0.5525 -0.2096 1.0853 0.1703 0.0811 -2.2607 -1.6006 -0.3783 1.0846 3.2331 -2.6012 -0.7553 -0.5312 -1.2858 -1.0614 -1.4388 2.89 1.3995 2.9611 1.498 1.6129 -0.9466 1.3029 2.3552 -1.8828 1.4421 2.6834 4.1591 3.5002 -3.6455 -0.6313 -0.2789 -1.5696 -1.1811 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 028A323900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.6632 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.027 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18117555348928513887 10764073 3 18053132737457649211 107951 10 18335993003791504447 11513181 2 17053544476319651958 12156800 1 17128707147065365190 12202916 173 16757148452551745227 12553582 1 18058730337367727012 12712778 12 17901919136434986912 12788726 201 18201156546671087257 13615921 28 17620140668233635118 14114206 34 18410847785169836828 14279260 333 18339091402522659374 14659021 117 18272083955031232148 15274700 242 18261404317276032784 15322534 239 18339656533670373342 17974551 9 17337343082483102907 19311894 1 18341339941701675334 19319366 153 18335989687638933929 19930381 70 17048232074257630935 21315764 21 17391316690513582045 23428019 142 18334301985347711438 23559900 14 17846488262089697120 25019877 29 13912620350175085737 25265897 201 16843857919530005651 3383291 50 18202849850807868695 3411729 13 17409396995982906617 469060 322 16226909893517137411 474144 1 18119238463672204105 50677037 204 17758097217622868386 6287921 2 17261866659511353491 70251023 43 17410203332620396047 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 637.75 7.95 5.81 2.79 10.6 2.36 -0.22 -2.32 5.98 -2.37 -4.07 0.31 1.71 -1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1384.152 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 355.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 116 26 46 122 88 91 33 70 121 97 14 31 104 89 99 115 30 45 74 59 85 42 112 107 114 66 108 18 81 7 118 72 100 111 92 12 93 110 8 39 16 15 75 82 58 76 28 10 53 17 37 96 38 103 4 35 69 6 113 86 27 77 43 57 36 32 119 34 102 23 68 94 67 95 13 101 83 49 51 2 54 40 109 71 47 62 5 98 11 60 9 3 80 87 90 48 25 24 61 63 84 106 78 65 73 117 105 50 64 44 79 41 22 52 29 20 55 21 19 56 120 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.18 10 -0.57 12 -0.09 13 0.11 14 0.11 16 0.09 17 0.2 18 0.57 19 -0.15 2 1.33 20 -0.3 22 0.19 23 0.19 24 -0.15 26 0.16 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 -0.15 32 -0.15 33 0.18 38 0.42 39 0.15 4 -0.19 40 0.15 41 0.27 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.65 7 -0.57 8 -0.76 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 acceptor 1 27 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 1 9 donor 5 9 11 12 14 20 rings 6 10 11 14 19 21 26 rings 6 16 17 22 23 24 28 rings 6 25 29 30 31 32 33 rings 33 0 0 0 0 0 0 0 1 4