125558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 13 13 11 13 12 13 4 21 22 5 6 14 7 15 16 8 17 18 8 9 10 11 19 12 20 12 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 2.8317 2.8332 -4.346 -2.9788 -2.1794 -2.1776 -0.7779 -0.7771 0.4028 0.4045 1.5701 1.5709 3.6234 -3.0123 -2.4174 -2.335 -2.333 -2.4163 0.4093 0.4124 -4.8022 -4.3428 4.2512 4.2735 1.2064 -1.2044 0.0047 -0.0021 1.2327 -1.2364 0.7046 -0.707 1.4319 -1.4327 0.6926 -0.6919 0.0015 -0.0044 1.5223 2.0836 -2.0875 -1.5254 2.5146 -2.5154 0.8762 -0.0085 0.0018 0.0019 -0.0115 -0.0113 0.126 -0.372 0.0908 0.091 0.0301 0.0301 0.0219 0.0221 0.0021 0.0021 -0.0214 -1.4709 1.1206 -0.5795 -0.5788 1.1208 0.0331 0.0334 -0.1414 1.1453 -0.9199 0.8612 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001EA7600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.6133 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18409162199478909978 10219947 1 18411140233819110375 10608611 8 18409725162228029853 10967382 1 18410573993757248966 11132069 177 18412256255142929738 11471102 20 18410569583221462029 12032990 46 18410299094402030639 13380535 76 18410292514512380043 14144814 61 18410856538238858257 14325111 11 18410573980861959989 15536298 74 18343582941205972448 15775835 57 18341897423760360341 16945 1 18410575084663078931 17844478 74 17968100806926290317 18186145 218 18335420144915994725 18522853 276 18342173358213584464 193761 8 17690279309300792174 200 152 18131342012841933941 20201158 50 18410856551076475595 20645477 70 18339919316886186095 21267235 1 18411146817851377570 21501925 9 18337660941413955234 23402539 116 18201428169345774805 23402655 69 18341321211691916277 23463225 33 18408321056019907846 23552423 10 18261111919327166870 23559900 14 18342739655012081004 2748010 2 17042044040106626378 528886 8 18411414029220307051 53812653 166 18271801380199905280 63268167 104 18411983563369142745 69090 78 18271801341634902719 7364860 26 18272088301616893216 8809292 202 18260271879764769003 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 250.81 5.82 1.51 0.61 1.15 0 -0.01 -0.01 -0.07 -0.16 0.03 0.05 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 559.169 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 136.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.36 10 -0.15 11 0.08 12 0.08 13 0.56 19 0.15 2 -0.36 20 0.15 21 0.36 22 0.36 3 -0.99 4 0.27 5 0.14 6 0.14 7 -0.14 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 5 1 2 11 12 13 rings 5 4 5 6 7 8 rings 6 7 8 9 10 11 12 rings 13 0 0 0 0 0 0 0 1 1