65624 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 8 7 7 7 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 2 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 11 3 5 11 6 8 17 18 8 24 25 7 10 9 13 26 27 11 14 12 28 29 19 20 15 30 16 31 16 32 33 34 35 36 37 38 39 21 40 22 41 23 42 23 43 44 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 -2.4191 -1.52 -0.5098 -4.7768 -2.6351 0.5321 0.6983 -3.6633 -0.331 1.6214 -1.5138 2.6207 1.8271 -0.2406 1.9171 0.8855 -5.75 -5.4235 2.1851 3.9824 3.117 4.9144 4.4817 -2.2553 -3.0453 -4.0092 -3.18 2.0803 1.1638 2.6593 -1.0327 2.7945 0.9588 -6.5564 -5.2773 -6.195 -5.6806 -4.8086 -6.3511 1.1343 4.333 2.7806 5.977 5.2073 1.7829 -0.0979 -0.6935 -1.8157 -0.9753 -0.0003 1.4245 -0.9199 2.0314 -0.7088 1.2371 -1.3088 2.1635 3.3831 3.5117 4.1205 -1.7959 -1.4477 -2.0101 -1.1633 -2.5693 -1.7226 -2.4256 -1.994 -0.6299 0.1126 -1.224 -0.0499 -1.5215 1.7324 3.878 4.0872 5.1696 -2.5134 -2.0978 -0.8039 -0.383 -1.7096 -2.018 -2.1681 -0.6188 -3.1221 -1.6111 -2.8625 1.2808 0.2621 -0.4339 -0.2578 0.5776 -0.767 -0.4338 -0.5449 0.2766 -1.5373 0.6533 -0.5998 -0.8 0.6276 -0.4499 0.2623 -1.3516 1.0031 0.5217 -0.8527 1.396 0.0216 1.1459 0.7246 1.5312 -0.6905 -1.4825 -2.2794 -2.1177 -1.3447 1.1826 -0.7312 0.5338 -1.1635 -2.293 -1.4912 1.0479 1.8696 1.1359 0.7382 -1.7251 2.2683 -0.1733 1.8257 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001005800000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 68.139 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.47 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18411985741033866126 1100329 8 18338242535989655337 11265709 11 18411421683005152123 11552529 35 17832700180719647650 11578080 2 17821720607717769948 12160290 23 17613745633617897869 12553582 1 18265916686330296706 12730499 353 17977390761416815647 12788726 201 18047769108503017808 13004483 165 18265880381072106898 13083527 12 18343016717986532740 13140716 1 18269841929961966496 13540713 5 18199488665400429217 13955234 65 18122908887221230393 14081887 123 18123182403866011202 14178342 30 17986122803006260463 14787075 74 18261689129405363604 15042514 8 18123194497929498381 15927050 60 17763749089324246966 16992727 255 17683225990118655325 1813 80 18272651238089762159 18222031 100 18343581836993819526 18393751 57 18126819786448362218 18681886 176 16413528937211763485 19026451 147 18410008870819888514 20369508 70 18335419110061478663 20567600 70 18335700602123236530 20600515 1 18056769719072711448 20832881 197 18260829281015972339 21304303 282 17327146885456274733 2132832 1 18202285810217486745 21421861 104 18269853032926732257 21452121 199 18413387643997241480 23366157 5 18191034588934283301 23419403 2 17913737653166346369 23559900 14 17750233767683499103 25147074 1 18270420346519843105 392239 28 18334859369202384832 4058900 60 17831315151987082533 5104073 3 18200329835225120011 56616090 89 18201148888981431259 59554788 191 18342455911817839445 7471813 234 18342734139498574271 8863177 126 17970644098003265315 90316 7 18122069697872257552 9841814 1 18339932600892828895 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 452.52 9.75 4.62 1.26 10.07 5.23 0.03 -12.57 0.08 -2.57 -0.92 0.05 -0.45 -1.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 971.714 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 250.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 30 24 31 16 26 6 39 36 34 19 9 32 3 14 18 29 8 37 40 20 23 2 17 22 27 10 13 33 1 28 12 38 11 4 25 35 21 7 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 0.2 11 0.54 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.27 18 0.27 19 -0.15 2 -0.3 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.51 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.3 6 0.3 7 0.09 8 0.27 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 acceptor 1 4 cation 6 12 19 20 21 22 23 rings 6 2 3 6 7 9 11 rings 6 7 9 13 14 15 16 rings 23 0 0 0 0 0 0 0 1 1