67195608 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 59 60 61 62 63 64 65 66 67 17 9 9 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 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 1 1 1 2 3 4 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 20 21 22 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 31 32 32 33 33 34 35 36 36 37 37 39 31 34 38 38 38 14 48 16 50 23 12 15 17 17 22 21 23 28 13 16 40 14 41 42 15 43 44 45 46 47 18 19 49 21 25 23 24 26 27 22 51 29 30 31 32 55 56 57 52 53 54 58 59 60 33 61 34 62 36 37 63 35 38 35 64 39 65 39 66 67 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 12 9 13 16 40 1 1 14 6 15 13 43 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 56 57 58 59 60 61 62 63 64 65 66 67 -0.0747 -5.7307 -3.8579 -5.9382 -4.4142 6.5317 5.6427 -0.2569 4.9732 3.4225 -0.2466 6.1853 7.3238 6.657 5.2682 6.3975 3.6769 2.7126 1.4029 -2.2928 1.1019 2.1381 -0.8445 -3.3263 0.376 -2.7194 -2.2586 -0.9136 -3.5187 -4.0737 -0.3487 0.1204 -4.4582 -5.013 -5.2054 -1.329 -0.8599 -4.6646 -1.5847 6.1404 8.1561 7.6976 7.2089 5.2914 4.5403 6.0865 7.449 6.0675 2.9496 5.7968 1.9732 -3.1656 -2.1983 -1.4082 -2.6286 -3.7589 -2.0911 -1.6628 -0.1725 -1.3643 -2.9248 -3.9678 0.6853 -5.9394 -1.9006 -1.0566 -2.3477 1.9618 -1.0849 1.852 1.93 2.9233 1.3957 -2.458 -2.0419 0.3516 -1.403 -1.5228 -0.4798 0.5425 1.6953 1.7524 -1.2594 -0.1132 0.7859 0.3319 -2.6138 -0.9886 -1.8081 -2.0355 -1.5782 1.2542 -3.0107 -3.9381 -1.4993 -0.4085 -1.8066 2.0361 1.3468 0.5329 -0.8652 0.3045 2.9107 2.2213 1.7836 3.0033 -1.1503 0.1043 0.8921 2.6341 2.3393 2.1815 -0.6869 -1.5436 2.1405 1.8123 -2.936 -2.8517 -4.5249 -3.8705 -4.5537 -2.1885 -3.3609 -3.8246 -0.7074 -1.3295 -2.4458 -0.2153 -2.7025 0.7601 1.032 3.5292 2.296 3.6846 -1.5747 2.4112 -2.4733 -1.8457 -0.6647 -2.3891 1.1494 -1.8943 -0.0542 -0.265 0.3657 -0.0842 -0.2725 -1.0035 -0.3723 1.2096 0.0502 0.4766 0.5864 -0.7367 0.2712 -0.146 -0.8033 -0.2741 1.0306 -2.1792 0.0636 1.6744 -1.0091 0.8815 0.1313 2.3988 -0.5885 1.3019 0.5669 0.6001 2.8676 -1.3745 1.9683 -0.9519 -0.8322 0.6979 -0.9022 0.5528 -1.0703 2.0899 1.323 -2.808 0.7402 1.982 -0.3967 -0.1348 1.1455 -0.256 -2.898 -2.208 -2.5631 1.6948 2.4612 1.9297 -1.8979 1.4823 3.1195 0.9027 -0.087 3.933 2.3332 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040152D800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 154.3979 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18412549812891454683 10290309 65 18411987927331150991 11135926 11 17988931054725550174 11505856 67 17058401165910391888 11578080 2 14058093397035904325 12107698 1 17604153731133428681 12422481 6 18335413565506294886 12788726 201 17846214402168246888 13690498 29 18055911241078282831 13726171 33 18115026299616096033 13911987 19 18272928294167292751 13947920 24 18335977576079767789 14068700 675 18200877391625530440 14840074 17 18200327601013755666 14930077 153 18041851726212683964 14931854 50 18129930175472179349 15183329 4 18131351929636850038 15274700 242 18268999695612576579 15484559 13 15752916598783579137 18603816 31 15195292997456278796 19958102 18 18201445718893421814 20511986 3 18336817655082627914 21792964 463 17604166886692682084 21814621 53 17458625575609655546 23559900 14 18059286682167966584 2818148 4 17829902284483273247 5171179 24 17842824796677392840 5265222 85 18337955696076331740 6009941 240 17531243924925554523 7226269 152 18272369776034662282 7237137 82 18411702118974317236 77296 10 17895756193156235058 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 742.83 15.54 3.87 2.19 21.94 0.61 -0.07 -1.15 3.45 -3.36 0.06 -1.58 -0.94 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1604.167 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 412.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 116 147 151 109 58 113 129 131 14 78 60 50 140 145 52 120 57 107 27 47 30 142 56 88 83 54 71 97 93 90 126 105 117 77 148 101 122 8 21 86 150 94 75 79 103 124 141 149 136 17 135 82 9 121 139 115 108 84 42 146 23 55 48 91 24 98 35 112 111 125 92 44 59 143 80 25 34 65 110 118 128 18 95 69 134 85 100 123 31 68 138 87 74 67 26 127 28 72 36 119 96 130 19 3 144 99 20 76 51 43 70 137 106 45 29 61 132 16 32 133 11 104 81 114 38 10 102 41 89 64 39 15 49 62 5 73 12 22 13 6 63 40 7 46 33 66 53 2 37 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 45 1 -0.18 10 -0.62 11 -0.48 12 0.37 14 0.28 15 0.37 16 0.28 17 0.41 18 -0.15 2 -0.19 20 0.2 21 0.12 22 0.16 23 0.57 24 -0.14 28 0.3 29 -0.15 3 -0.34 30 -0.15 31 0.18 32 -0.15 33 -0.14 34 0.19 35 -0.15 36 -0.15 37 -0.15 38 1.16 39 -0.15 4 -0.34 48 0.4 49 0.15 5 -0.34 50 0.4 51 0.15 6 -0.68 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.68 8 -0.57 9 -0.84 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 3 20 26 27 hydrophobe 3 9 10 17 cation 5 9 12 13 14 15 rings 6 10 17 18 19 21 22 rings 6 24 29 30 33 34 35 rings 6 25 31 32 36 37 39 rings 39 2 2 0 0 0 0 0 1 1