4856022 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 9 9 9 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 19 20 21 21 22 22 23 23 23 24 24 24 26 26 29 29 30 31 31 31 32 32 32 27 27 27 21 25 28 31 20 25 28 13 17 18 15 16 35 18 19 14 15 20 19 22 16 28 23 24 25 33 34 27 26 21 36 37 29 38 39 40 41 42 43 44 30 45 30 46 47 32 48 49 50 51 52 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 0.388 0.116 1.4215 0.0568 3.0029 2.7057 1.7598 2.1809 -1.2212 -1.0085 -1.7093 0.6973 -2.3106 0.9283 -0.507 -0.1421 -0.5379 -0.8998 -2.5961 1.5539 1.0005 -3.0482 -1.2442 -0.4387 0.5801 -3.6783 0.2337 2.0518 -4.1216 -4.4328 4.1514 5.0677 -0.1348 -1.2572 -1.885 1.82 0.4777 -2.8116 -0.578 -2.0643 -1.671 -1.4157 -0.4492 0.316 -3.9266 -4.7237 -5.2723 3.8312 4.6778 4.5475 5.3791 5.9583 3.5636 4.0717 2.4165 -0.721 -0.3609 -2.6013 0.8138 0.2902 1.4183 -2.2896 1.7524 -2.0286 0.6255 -1.2321 -2.6719 -1.4128 1.5386 2.0711 0.8517 -2.1748 -1.7901 -0.2438 -3.6177 -0.841 0.5382 0.1795 3.0154 -0.3804 -0.9045 -0.698 0.4686 0.3533 2.5493 1.4055 -2.6039 -1.534 -2.6553 -0.4083 -4.4052 -4.1033 -3.1006 -1.1656 0.2528 -1.1522 0.3316 -1.5929 -1.2271 1.5088 0.1391 0.6618 -0.6859 0.975 -1.5053 0.591 0.0344 2.3006 -0.5521 0.9639 2.5594 -2.5908 0.9731 -1.5274 -1.1694 -0.1295 0.718 -1.2783 -0.3106 -2.1261 2.2414 -0.1843 -0.6257 1.0594 2.4229 1.5225 0.5504 -3.4544 2.3888 -1.2184 -0.2651 -1.5524 0.9161 -0.4297 -0.761 0.4386 2.343 3.056 -1.9212 3.1035 2.8419 2.5674 0.9176 0.0114 1.4148 -3.8278 -3.413 -4.1838 -2.2639 1.5041 -0.8733 -0.8854 -1.6633 1.3513 0.5868 0.3119 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004A18D600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.7191 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18042967575388981863 11370993 70 16443072737087024115 11578080 2 16155652546354545221 12156800 1 17975123550601167658 12422481 6 17621617423786669714 12467345 10 18040994021000812762 14787075 74 18116167725301374806 16945 1 18197243479408650583 17492 54 18340220677149773933 20600515 1 18130245820622835334 20691752 17 18124563531909298639 23419403 2 17557719236914208810 35225 105 16232804543062817879 6287921 2 15697707195037740311 6669772 16 17900544784948661040 70251023 43 17481996636420764591 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 592.43 5.78 3.77 2.83 0.89 1.29 -0.3 -0.3 -0.1 0.2 0.1 0.54 -0.42 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1283.236 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 49 145 74 140 12 28 124 33 147 54 5 128 19 71 108 75 24 40 144 78 52 119 53 41 8 4 110 29 132 136 55 142 116 107 97 137 36 141 20 16 61 100 118 70 125 138 106 89 69 96 117 65 46 115 48 27 23 39 123 76 15 62 67 80 45 72 84 95 44 121 25 38 56 63 134 10 59 57 133 37 47 50 60 6 98 66 129 101 2 146 104 81 14 93 9 111 68 58 135 64 35 88 127 79 130 22 85 34 21 112 11 86 90 13 83 143 43 30 7 73 3 26 102 32 99 105 126 82 51 87 109 131 92 31 42 18 103 113 94 91 114 120 139 17 77 122 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.34 10 0.03 11 -0.57 12 -0.09 13 -0.15 14 -0.09 15 -0.33 16 -0.33 17 0.32 18 0.01 19 0.23 2 -0.34 20 0.6 21 0.34 22 -0.15 23 0.18 24 0.18 25 0.66 26 -0.15 27 1.2 28 0.81 29 -0.15 3 -0.34 30 -0.15 31 0.28 35 0.27 38 0.15 4 -0.43 45 0.15 46 0.15 47 0.15 5 -0.43 6 -0.57 7 -0.57 8 -0.57 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 10 cation 1 10 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 9 11 18 cation 5 10 12 14 15 16 rings 5 9 11 13 18 19 rings 6 13 19 22 26 29 30 rings 32 0 0 0 0 0 0 0 1 13