792981 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 9 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 3 7 14 4 5 6 15 16 17 18 19 20 21 22 23 8 24 25 9 10 11 26 12 27 13 28 13 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 4.6197 -1.6622 -3.0822 -3.878 -3.41 -3.4399 -0.8657 0.6018 1.2671 1.2737 2.6284 2.635 3.3125 -1.4343 -3.6361 -4.9574 -3.6632 -3.072 -2.9902 -4.4965 -3.0548 -4.5298 -3.0856 -1.0473 -1.0492 0.7444 0.7558 3.1561 3.1678 0.0077 -0.0096 0.0026 0.0145 1.2564 -1.2511 -0.0111 -0.0059 1.2041 -1.2118 1.2087 -1.2074 0.003 -0.8332 0.897 0.0305 -0.8733 1.2038 2.1603 1.4031 -2.1626 -1.3634 -1.2222 0.8673 -0.8899 2.1494 -2.1605 2.1508 -2.1459 0.4863 0.4841 0.1829 1.4931 -0.6347 -0.6237 -0.7376 -0.4101 -0.2644 -0.2573 0.0394 0.0468 0.1952 1.0415 2.0971 1.3032 2.0995 -1.6749 -0.1771 -0.6835 -0.151 -0.6853 -1.6594 -1.3657 -1.3652 -0.3811 -0.3684 0.1555 0.1684 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C199500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.0479 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18408322194281154484 10608611 8 18334571339299023677 10980938 120 18412825789624178638 11132069 177 18342170068432068462 12251169 10 18412548716941408583 124424 183 17967807232794637317 12500047 106 18410565168026691255 12932764 1 18410583881178088055 13296908 3 17968099707282637791 14144814 61 18272652341980402279 14252887 29 18409735023984423650 14325111 11 18411417332166150253 14445660 50 18131359609117269179 15501101 241 18334293180163438812 15653759 3 17894354362891000265 15775835 57 17846502538654908155 18186145 218 18130795542013466982 190213 19 17704353272926868446 19050596 39 18342744048009147059 1986462 14 15791733009955145659 200 152 18200864154562185079 20201158 50 18187083940301733738 20279233 1 17967534562690767843 20281475 54 16588026788099814258 20645477 56 18335419020384026261 20645477 70 18266731394529570007 20871998 22 18054512409517365246 22485316 2 18114456782176806082 2306618 200 18272369750882283833 23402539 116 17821719537779782284 23402655 69 18412260610276918677 26918003 58 18186524315148709561 3248919 1 17240488022077808871 42 15 18040722463208524849 57812782 119 18113617897907291345 581208 293 18335699464130449950 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 255.28 8.09 1.33 0.95 0.41 0 0.18 -0.01 1.65 -0.09 -0.2 0.87 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 517.559 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 151.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 15 1 -0.19 10 -0.15 11 -0.15 12 -0.15 13 0.19 14 0.36 2 -0.9 26 0.15 27 0.15 28 0.15 29 0.15 3 0.27 7 0.41 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 2 cation 1 2 donor 4 3 4 5 6 hydrophobe 6 8 9 10 11 12 13 rings 13 0 0 0 0 0 0 0 1 1