10643059 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 17 16 15 8 8 8 8 8 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 29 2 30 2 31 2 32 2 33 2 34 2 35 2 36 2 37 2 38 2 1 2 3 3 3 4 5 5 6 7 8 9 9 9 10 11 11 12 12 13 14 14 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 16 3 4 6 7 12 10 18 19 20 18 10 11 14 13 16 17 13 15 23 15 24 25 18 26 27 28 21 29 30 22 31 32 33 34 35 36 37 38 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 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 5.9992 -2.7165 -2.9682 -1.9962 2.1504 -4.4375 -2.7986 4.0964 2.187 1.4817 3.6631 -0.6375 0.0865 1.4351 0.0363 4.2736 4.3875 3.533 -4.8549 -3.5037 -6.2472 -3.1695 -0.3971 1.9133 -0.5204 4.0944 5.4756 4.1585 -4.8584 -4.1589 -3.2106 -4.5785 -6.2593 -6.601 -6.9499 -3.443 -2.0926 -3.6979 0.3437 0.348 0.1398 -0.9221 1.3821 -0.3794 1.4689 2.5366 -1.0361 0.1591 -1.0063 -0.9566 0.2167 -2.2078 -2.1682 0.1808 -2.322 1.4588 -1.6974 2.6525 -1.9183 3.7272 1.1818 -3.1781 -3.0915 -3.0109 -2.2342 -2.7833 -1.8324 -2.4161 2.9897 2.4465 -1.7728 -2.9284 -1.1946 3.4036 3.9254 4.6571 0.1474 2.3717 0.4489 -0.3085 0.14 -0.0239 -0.4742 0.3604 -0.1684 -0.0416 -0.1101 -0.2631 -0.0858 -0.3461 -0.3929 0.0646 -0.2533 0.2006 0.2902 -0.141 -0.2616 -1.1534 0.0122 -0.4522 -0.5311 0.5467 -0.2026 -1.2204 1.3758 -0.1526 0.8572 -0.1455 -1.3468 -0.0369 0.1643 -2.1632 -1.1637 -0.9255 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A2667300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.8567 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.249 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17894918437782851811 10670039 82 18261689146280025340 12107183 9 17684357361238300026 12236239 1 17775573039273586954 12403259 118 18260824882769117776 12403259 226 18412259549747160905 12403259 415 18130780174821208608 12403260 363 18335138691503771655 12616971 3 14189570845284749538 12916754 54 18342743992306596923 13583140 156 18043545910089325027 13944108 23 15736828527092247493 14251764 38 18260270732803123404 14787075 74 18129943498297109827 15196674 1 18339642239839538942 17844677 252 18411424977208157942 18186145 218 18130799923349535718 200 152 18131070446418526771 21267235 1 18342183284400132494 21279426 13 18268713797478829510 21315763 129 18408881811382132516 21315764 268 18340762745357732888 21524375 3 18272655687765577366 21709351 56 18270677554677851206 22393880 68 18265616485306692695 23402539 116 18260264166557159207 23559900 14 17909827635331313286 350125 39 18341896298684624595 3545911 37 18272934959803743370 4214541 1 18339080393523966037 4325135 7 17988645233294455927 474229 33 18341613771605099887 5104073 3 18340202986327123034 5283173 99 18040703746390012805 59554788 248 17703506602103615167 90127 26 18188783751372113826 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 432.97 12.69 3.27 1.04 0.88 2.15 -0.64 -1.16 -0.16 2.3 1.04 1.12 0.32 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 864.322 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 259 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 89 27 39 115 130 166 171 126 25 146 127 124 183 152 28 4 49 113 101 81 51 53 59 178 48 9 138 29 33 95 119 21 69 68 73 135 38 98 112 148 2 161 172 142 170 34 106 47 6 129 52 128 111 72 136 181 15 85 109 61 36 31 84 3 99 18 58 54 66 75 86 16 144 108 163 5 70 92 137 116 22 169 10 83 110 82 17 179 145 26 80 8 114 88 24 117 177 125 45 143 151 107 173 44 46 67 91 133 7 123 74 176 50 122 35 105 141 118 149 180 156 167 43 160 60 185 159 139 19 97 71 14 96 55 150 174 131 155 168 162 37 78 134 57 158 104 175 140 77 132 153 13 182 76 120 147 23 42 62 93 165 40 41 87 94 90 64 12 20 100 11 65 184 103 157 79 154 164 30 56 121 102 63 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.14 10 0.08 11 -0.17 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.14 18 0.71 19 0.28 2 -0.68 20 0.28 23 0.15 24 0.15 25 0.15 3 1.49 4 -0.35 5 -0.23 6 -0.55 7 -0.55 8 -0.57 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 8 acceptor 6 5 9 10 11 16 18 rings 6 9 10 12 13 14 15 rings 22 0 0 0 0 0 0 10 1 1