5359509 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 8 7 7 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 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 10 3 6 14 26 5 6 8 7 9 10 11 20 12 21 13 22 11 23 13 24 25 15 16 17 27 18 28 19 29 19 30 31 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 -1 3 6 10 4 2 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 -0.4717 -0.3502 -1.4357 2.087 3.1831 0.7499 3.0238 2.2757 4.4594 0.6252 1.8425 3.5521 4.6421 -2.7011 -3.8008 -2.9807 -5.0947 -4.2745 -5.3315 3.9105 1.4387 5.3249 1.7488 3.6944 5.6341 -1.3809 -3.6376 -2.1811 -5.9177 -4.4594 -6.3388 -2.2232 0.4206 -0.3902 0.4214 -0.4047 -0.2039 -1.848 1.7978 0.1645 -1.6937 -2.4632 2.3497 1.5357 0.0065 -0.8864 1.3315 -0.4812 1.7366 0.8302 -2.4317 2.4514 -0.4532 -3.533 3.4179 1.9679 -1.2258 -1.9146 2.0656 -1.1869 2.7576 1.1457 -0.1227 -0.4924 -0.5442 -0.1078 0.1891 -0.2266 0.3795 -0.2832 0.3067 -0.0262 0.283 -0.1632 0.1311 -0.2242 -0.297 0.1982 0.031 0.5263 0.4426 0.608 -0.5132 0.5363 0.4277 -0.2999 0.224 -1.1186 -0.6149 0.2755 -0.0338 0.847 0.698 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051C79500000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 83.3818 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.476 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17761773962387794402 10465860 228 18411420579356643668 10493431 412 18337387266224519372 12107183 9 17763747585806157841 12236239 1 18060418010422347077 12390115 104 18121515806242324756 12633257 1 17821998818355265794 12644460 14 18186515480369508666 13140716 1 18263074582612327168 13167823 11 18413387623007578135 14341114 176 18410300177145018657 14341114 328 18273218595096074657 14528608 73 18413107281696304141 14790565 3 18263371450562955676 15196674 1 18411418388933813755 15475509 35 16443619083113670186 15536298 74 18341614780526385847 17492 89 18340488855409428179 1813 80 16805330959315453413 18186145 218 18411697656165446316 19050596 39 18410293597286750057 19784866 9 18412543202119115232 20157964 124 18338513029045921117 20715895 44 17693658117904605049 20739085 24 18186803552416076788 21033648 29 16950832644454550431 21065198 48 18341050735994341137 21065198 57 18265333911372034131 21065199 12 18261680285846245785 21267235 1 18411707560196799118 21503847 285 18340209587734080202 21652331 79 18411418406193258941 22854114 59 18334294266758398973 23402539 116 18201995568595307365 23558518 356 17612589330122486512 23559900 14 18126845997768644487 245318 6 17389678701699164460 2916195 48 17845363509297305888 335352 9 18410292524072603054 33824 294 18334293158730689706 350125 39 18337110060461242220 3545911 37 18410014334107608957 4214541 1 18410855422059239433 42630746 31 18411136935321384302 474 4 18335139825275131864 5104073 3 18334865966092849057 6333272 397 18409448119730999450 633830 44 18343301457127871790 77779 3 18411700954990473163 8272917 22 18412266099429745630 960060 61 11095881601029902824 9709674 26 18410300177251189171 9999458 23 18187085062005629422 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 375.18 11.15 2.47 0.69 8.9 0.38 0.02 -4.44 1.44 -1.87 0.13 0.08 -0.03 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 828.913 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 199.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 3 1 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.57 10 0.56 11 -0.14 12 -0.15 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.49 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.46 30 0.15 31 0.15 4 0.09 5 0.03 6 0.36 7 -0.18 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 1 3 donor 6 14 15 16 17 18 19 rings 6 4 5 6 7 10 11 rings 6 4 5 8 9 12 13 rings 19 0 0 0 1 1 0 0 1 1