6236435 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 16 8 8 8 8 8 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 21 22 22 23 23 25 25 26 27 27 27 29 29 29 30 30 30 31 31 31 11 15 20 27 19 30 24 52 24 28 11 16 28 29 48 10 11 12 13 32 33 14 34 24 35 36 17 18 16 22 23 19 37 21 38 20 21 39 25 40 26 41 26 42 43 28 44 45 31 46 47 49 50 51 53 54 55 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 11 12 14 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 51 52 53 54 55 4.0286 -4.3451 -2.7211 1.5864 0.2248 -7.0275 4.4625 -7.3474 2.1139 1.5632 3.522 1.24 1.5701 -0.2202 5.6611 5.6953 -0.7901 -1.0356 -2.1754 -2.9909 -2.421 6.8274 6.9423 1.051 8.0484 8.1074 -5.1063 -6.5866 -8.7903 -1.8187 -9.2684 0.5568 2.1764 1.6024 2.5958 0.9513 -0.1079 -0.6045 -2.9889 6.789 6.9999 8.9632 9.0661 -4.9549 -4.8523 -9.1759 -9.1437 -6.8793 -2.4234 -1.1584 -1.2637 1.2347 -10.3617 -8.8826 -8.9332 1.9293 0.3327 -0.8467 -4.7282 -3.43 0.0616 -0.3621 1.3503 0.1124 -1.0781 0.4206 0.9121 -2.3761 0.7593 1.5299 0.2605 0.0209 1.3524 -0.1246 0.4686 1.2072 2.2856 -0.2691 -3.5399 1.7383 0.4777 0.969 0.7293 1.2825 -1.4206 -0.0249 -0.88 -1.213 1.7664 -2.6058 -2.2937 -0.4155 1.9306 1.6957 3.2706 -1.253 2.3068 0.0682 2.0556 0.5512 1.394 2.1275 1.874 -1.96 -2.1579 -0.6512 -5.4717 -0.0475 -0.1552 -0.881 0.8616 -0.6682 -2.59 0.6811 1.95 -0.7819 -0.2399 1.1279 0.2699 1.0484 0.235 -0.3841 0.2412 -0.4616 0.4761 -0.1087 -1.4988 0.5022 -1.572 -0.6083 0.4288 0.6766 -0.5059 1.0526 0.2747 -0.3091 0.3564 0.1497 1.1666 -3.5338 1.7635 1.4353 1.9507 -0.955 -0.0706 -0.6577 -2.2215 1.3161 1.2128 1.1318 -0.9629 0.4209 -0.6156 0.3283 1.339 0.1478 1.7655 1.8619 -4.2703 -3.0645 -4.0814 1.2157 1.8065 2.7801 1.1688 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005F291300000014 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.1032 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.965 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18333733520650753736 10369192 42 17894907430055881524 10674148 151 17346594180003508946 10904742 90 18272651246848261343 11135926 11 18334005099732891599 11991303 11 17458346386036217722 12236239 1 18130783482151858612 15064986 266 18267588091177661862 15183329 4 15913332398812117464 19319366 153 18340761563867075910 20505436 4 18202841050346233967 21033648 29 18265887129167213104 21521721 280 18410009957688974008 21792934 111 11023820640466056362 22224240 67 18260547835512877112 22956985 138 16880740844417268802 23516275 137 17631474309381301207 23559900 14 16629664275958740944 249057 3 17346877870925342576 3178227 256 18114181943283569360 335352 9 17060334137321443541 4073 2 18270394031898278836 4340502 62 18261115162518144195 437795 51 18334577906251290986 5758199 1 18409730664165213985 59682541 35 18040441005670464969 59755656 520 18261666060941214374 6086070 43 12895060839155405543 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 602.51 24.57 3.03 1.86 21.51 4.63 -1.43 -16.81 7.82 -2.62 1.78 2.78 1.43 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1266.919 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 20 16 99 47 95 6 78 93 49 72 98 11 34 71 82 100 58 53 76 92 30 46 56 60 42 22 45 38 9 90 77 37 79 41 12 75 62 66 89 40 64 74 67 69 19 97 29 54 24 88 63 87 81 85 8 27 39 57 17 61 70 35 80 26 68 13 50 15 55 7 25 73 14 21 83 84 23 51 91 36 1 59 3 94 48 28 65 96 2 10 31 18 33 43 44 52 4 86 5 32 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.08 10 0.14 11 0.33 12 -0.18 13 0.06 14 0.03 15 0.04 16 0.23 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.66 25 -0.15 26 -0.15 27 0.34 28 0.57 29 0.3 3 -0.36 30 0.28 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 48 0.37 5 -0.57 52 0.5 6 -0.57 7 -0.57 8 -0.73 9 -0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 4 5 24 anion 5 1 7 11 15 16 rings 6 14 17 18 19 20 21 rings 6 15 16 22 23 25 26 rings 31 0 0 0 1 1 0 0 1 2