47747 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 7 7 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 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 6 8 21 7 14 15 4 5 8 7 16 17 6 10 9 18 19 20 11 13 12 22 12 23 24 25 26 27 28 29 30 31 32 33 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 1.5452 -4.0113 -0.3334 -1.7457 0.6996 1.8677 -2.6283 0.2173 3.0916 0.7532 3.1205 1.9705 4.3422 -4.8135 -4.0756 -2.1495 -1.7539 -2.5967 -2.2028 -0.215 2.1901 -0.1339 4.0507 2.0176 5.1062 4.1885 4.7258 -4.7861 -4.4638 -5.8651 -5.1156 -3.5073 -3.7346 -1.8838 -0.0366 -0.792 -0.5057 0.1654 -0.5458 -0.3472 -2.0426 0.0828 1.5731 1.4799 2.2156 -0.6729 0.1523 1.1574 -1.3094 0.3993 -1.2842 0.4313 -3.0313 -2.6434 2.1622 2.01 3.3012 -0.4512 -1.7556 -0.3867 -0.7478 1 0.3216 1.4872 1.9977 0.9533 0.0209 -0.109 0.4743 0.7976 0.2713 -0.0117 -0.454 0.3137 -0.2671 0.3012 -0.232 0.0475 -0.569 -1.3187 0.735 1.4278 1.4147 -1.0256 -1.1028 0.3801 -0.1463 0.5158 -0.4246 0.0687 0.1836 -0.5761 -1.554 -1.943 -1.9193 -1.0614 0.8502 0.3196 1.7546 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000BA8300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.7833 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.463 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18191871329914189033 10693767 8 18129657478971246350 11401426 45 18343017800787705202 11471102 20 18410009944471625980 11543360 7 16701738362401786949 11796584 16 14979686437718123669 12654215 9 18335139808496059384 12730499 353 18259704497969418587 13464514 151 18262241006289601873 13571099 22 18271533073798450732 13862211 1 18338796711446157922 13922767 16 18410574015648862504 14251717 144 18412260631814909063 14415576 193 18409452500613569661 14911166 2 18410301311143167302 14993402 34 18273217495283928902 15099037 51 18410017632869371766 15279308 100 18263933313793730764 15442244 35 18052823546339234537 15848700 24 18272092660992861636 16945 1 18340222850941237026 18186145 218 18408885148418799153 200 152 17917994966425533233 20233049 118 18186239524283393724 20606313 2 18410292514680736876 20645477 70 18342745121598341158 21029758 11 18272094894439509816 21524375 3 18334291011088987499 21639500 275 18410565210870966549 221357 26 18338226082117579181 22289505 5 18263350413749199853 22485316 2 9583526399618496515 22713019 99 18201166485831766558 22892500 29 18335413586532686340 231179 274 17749098994031168925 23402539 116 18131350769953209254 23402655 69 18340764858607814269 23557571 272 17095530591400575327 23559900 14 18342183323650911108 23598291 2 17986389984658909623 25 1 18335141985728058387 2748010 2 18051145966784417442 3060560 45 18413666902955528470 34934 24 18338796827694617842 4028521 119 18187072950197932693 4072396 5 18262502729181385818 474 4 18335137648122507573 4990 188 18202570574448069071 84936 182 17987514973458004568 9981440 41 17265231646408539872 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 298.73 8.22 1.95 0.89 7.2 0.21 0.11 1.55 2.45 -1.27 -0.21 0.72 0.02 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 629.902 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 172 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 4 8 9 6 7 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 0.03 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 0.27 15 0.27 2 -0.81 20 0.15 21 0.27 22 0.15 23 0.15 24 0.15 3 -0.18 4 0.18 6 -0.15 7 0.27 8 -0.3 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 1 donor 1 2 cation 5 1 3 5 6 8 rings 6 5 6 9 10 11 12 rings 15 0 0 0 0 0 0 0 1 1