96437 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 8 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 8 3 4 5 6 16 17 7 18 19 9 20 21 8 22 23 8 24 25 10 26 27 11 12 13 28 14 29 15 30 15 31 32 2 1 1 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 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 -5.4055 -1.4808 -1.9261 -2.3252 -0.0789 -3.3573 -3.7798 -4.2761 0.8506 2.302 2.8325 3.0797 4.1743 4.4215 4.9687 -1.3318 -1.8507 -2.2659 -1.9723 0.2329 0.045 -3.419 -3.7063 -4.4048 -3.8888 0.7334 0.6172 2.2218 2.6621 4.6003 5.0401 6.0134 0.5485 -0.4486 0.9473 -1.1709 -0.4973 1.0279 -1.2149 0.1751 0.2028 0.1342 1.1358 -0.929 1.0727 -0.9922 0.0086 1.5037 1.4716 -0.7015 -2.2038 -1.5469 -0.0564 0.6723 2.0654 -1.6466 -1.8285 -0.2322 1.2668 1.9672 -1.7141 1.8515 -1.821 -0.0408 0.3341 -0.164 -0.2957 0.8 0.2526 -0.8181 0.3419 0.0235 -0.7357 -0.3285 0.4696 -0.7601 0.8456 -0.384 0.4188 -1.0247 0.6662 1.7913 0.9075 0.336 1.2515 -1.8528 -0.7886 1.1306 -0.5593 -1.7374 -0.8456 0.8097 -1.3839 1.4713 -0.7157 0.7118 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000178B500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.1879 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 11132069 177 18259705605759439261 11287383 113 18130787884282021851 12236239 1 15936411130414241549 13081056 2 18411417301985587893 13533116 47 18337388223617546602 13675066 3 18408605893760910426 14123238 8 18343582949368652260 15042514 8 17896330276050536011 15242439 84 18410577266722860174 15375358 24 18413109467623933870 17834072 33 16917061200641997983 18186145 218 18409446972863909624 1986462 14 18114181930039633519 200 152 17489867133339752639 20279233 1 18413113865749494814 204376 136 17275105054556462678 20645477 56 18408040715041118501 20645477 70 17988927726152035822 21065201 7 18040994029563905818 22485316 2 18273214213712662839 22646028 1 16660361497712026282 22854114 59 18273216412941406310 23048698 100 17203613683469026626 23402539 116 18410285917974928501 23557571 272 18261117318159308213 23559900 14 18410013243380951702 26918003 58 18273214201096611074 300161 21 15913321386199244980 351380 180 18343299271031670081 3545911 37 18408887321477117630 42 15 18333731316841861886 4214541 1 18408886230676724213 42788 4 18202565072847968693 5104073 3 18410013272897149435 5374978 207 18343580733492711744 542803 24 18413109467671283156 573450 72 17385713699390866633 5924683 9 18199746015566995719 69090 78 18343861138643062847 77779 3 18410856572704039542 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 297.84 11.69 1.28 0.89 1.36 0.04 -0.01 -0.43 1.29 0.08 0.07 -0.22 -0.02 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 614.988 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 170.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 12 18 8 4 13 2 11 3 5 20 19 6 15 9 14 16 10 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.81 28 0.15 29 0.15 3 0.27 30 0.15 31 0.15 32 0.15 4 0.27 5 0.27 6 0.06 7 0.06 8 0.45 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 cation 6 10 11 12 13 14 15 rings 6 2 3 4 6 7 8 rings 15 0 0 0 0 0 0 0 1 2