5280360 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 8 8 8 8 8 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 1 1 1 1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 35 10 15 47 25 57 25 7 8 12 26 10 11 27 9 28 10 29 30 14 31 32 13 33 15 34 18 36 16 37 17 38 39 19 40 41 20 42 21 43 44 22 45 46 24 48 49 23 50 51 25 52 53 54 55 56 1 1 2 1 1 1 1 2 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 6 7 12 8 26 2 1 7 6 11 10 27 2 1 8 1 6 9 28 1 1 15 3 16 13 37 2 1 12 6 33 13 34 15 2 1 14 11 36 18 20 42 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 4.0191 4.147 -0.7521 -3.0274 -0.7944 2.299 2.2351 3.5621 4.5821 3.7077 1.4737 1.0678 0.2893 1.4303 -0.9469 -2.2022 -2.7616 0.5427 -3.9674 -0.5862 -4.5721 -0.5354 -1.696 -5.757 -1.7572 2.4501 1.8299 3.3807 5.1525 5.2615 0.4546 1.927 0.8013 0.5542 4.86 2.2072 -1.1221 -1.9894 -2.9797 -3.0503 -1.9785 0.6332 -3.6622 -4.738 -0.6407 -1.523 0.0166 -3.8112 -4.8977 -0.5368 0.4129 -2.6374 -1.6143 -6.548 -5.4552 -6.175 -3.0679 -2.6709 1.8261 -4.5658 1.3856 1.0297 -1.1145 0.4108 -1.3359 -0.3549 0.7602 0.8455 -1.6733 -2.6053 2.3219 -3.1652 -2.9973 -1.5717 3.2126 -1.3814 2.8553 0.0215 3.5864 3.2416 0.1601 1.7787 -1.5941 0.8924 -1.1349 -0.7873 0.009 0.4422 0.3732 -1.2912 -2.9962 -2.7449 2.6969 -2.7201 -3.3058 -3.6862 -1.3134 -0.8629 4.2526 -1.5968 -2.1172 1.7783 3.1206 -4.6742 0.766 0.2364 4.6699 3.3489 3.5141 3.8236 -0.5519 -0.0186 1.1696 0.4414 -0.513 0.8402 -0.7371 -2.4518 -2.2638 0.1831 0.3557 -0.6598 -0.0861 0.4264 1.5957 -0.4551 0.1139 1.8873 -0.5321 0.3349 0.318 1.4193 1.2439 0.4969 1.1766 -0.8518 -1.7901 2.1208 -2.1722 1.162 -0.5439 -1.723 0.7412 -0.8608 1.568 2.4791 -1.4378 1.0935 -0.9959 2.5511 -1.5186 1.3671 -0.0212 -0.7082 0.6134 1.7215 2.2755 0.9821 0.3196 1.0038 -1.3233 1.4381 0.1523 -0.6788 -1.3512 -1.2986 -2.7143 1.8649 3.1578 2.0577 -2.7148 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050926800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 23.1238 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.956 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10708813 3 17616538801364193909 12156800 1 17409420175293122717 12633257 1 18341887541183186875 13402501 40 18337110073467210113 15210252 30 18045800128444649996 17974551 9 17559394862949742873 20764821 26 18266719342945808495 21421861 104 18335413565965724914 23536364 44 17766573347959731902 238 59 17906139912059610151 35225 105 17171757520113300365 3524813 1 18409168783875082987 4409770 3 18337660937224671114 469060 322 17023481758605704201 5283178 26 18413110580447432669 6287921 2 17474391756092132530 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 8.42 5.37 2.08 3.28 0.83 -0.71 2.12 3.82 1.12 -1.4 2.01 -1.95 2.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 950.479 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 188 152 107 20 155 8 97 140 153 181 74 122 133 167 105 15 75 69 126 30 58 115 169 136 86 165 19 73 85 142 186 78 93 141 173 91 164 11 158 28 143 117 191 24 48 187 18 137 38 151 175 5 119 135 41 163 4 146 9 112 31 184 154 124 172 99 174 26 10 52 156 150 131 81 98 185 123 118 113 61 68 13 180 27 65 33 109 176 168 37 149 104 21 96 129 100 59 132 127 56 70 134 92 7 95 190 22 166 49 101 138 102 106 3 46 144 94 171 64 71 57 39 128 148 55 62 34 157 189 170 51 60 87 89 145 42 14 121 130 23 47 139 29 159 63 161 25 35 67 82 44 36 160 77 90 178 66 83 17 183 120 114 2 43 54 110 88 79 111 162 108 84 6 53 103 179 147 116 16 72 182 45 80 76 125 32 40 12 177 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.68 10 0.45 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 18 -0.29 2 -0.57 20 0.14 23 0.06 25 0.66 3 -0.68 33 0.15 34 0.15 35 0.4 36 0.15 4 -0.65 42 0.15 47 0.4 5 -0.57 57 0.5 6 0.14 7 0.06 8 0.28 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 16 17 19 21 hydrophobe 4 18 20 22 23 hydrophobe 5 6 7 8 9 10 rings 25 4 4 0 2 2 0 0 1 3