638024 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 19 19 20 21 21 10 13 21 15 21 8 9 10 6 7 22 23 8 24 25 9 26 27 28 29 30 31 11 12 32 17 33 15 16 16 18 19 20 34 18 35 37 20 36 38 39 40 2 1 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 1 1 2 1 1 1 1 11 10 32 12 33 17 2 1 17 12 35 18 37 14 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 32 33 34 35 36 37 38 39 40 -3.5473 5.0081 6.5677 -4.5328 -6.6537 -6.6591 -5.2256 -5.891 -4.4629 -3.4533 -2.098 -1.0872 4.4269 2.7074 5.3176 3.1039 0.2759 1.3047 3.5999 4.9344 6.3643 -7.229 -7.1449 -6.1987 -7.6905 -5.2398 -4.7004 -5.8694 -6.3942 -4.9031 -3.4372 -1.9371 -1.2523 2.4467 0.4173 3.2755 1.1218 5.6392 6.6248 7.0326 1.9894 -1.7499 -0.5197 -0.0685 -1.3815 0.1264 -1.9195 0.4831 -1.5203 0.7817 0.1963 0.9709 -0.6855 0.8136 0.0169 -0.3094 0.487 1.2568 1.5369 1.1344 -1.6391 -1.8799 -1.6114 0.6286 0.4882 -3.0108 -1.5243 1.5708 0.0675 -2.0046 -1.8779 -0.8221 1.9985 -0.8829 -0.5543 2.4141 2.2891 1.685 -2.5607 -1.5302 0.9175 0.972 -0.3926 0.4623 -1.0188 -0.7829 -1.0286 0.4853 0.2345 0.6913 0.6671 0.2794 0.3544 -0.2492 -0.4248 0.4636 0.2231 -0.1658 -1.0441 -1.1375 0.4937 -0.2293 -1.9708 -1.6428 -0.7086 -1.1244 -1.9073 0.6068 1.3667 1.1142 0.1439 0.9958 -0.0346 1.1061 0.4968 -1.5984 -0.4583 -1.7501 -0.0393 1.3556 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009BC4800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.0376 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.603 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15985096427614015730 10299344 5 18410578378913563959 10595046 47 18409735088013605836 106641 1 17560794451627066488 10670039 82 14418404452031448134 10912923 1 18341906189868252720 11315181 36 17846501452687766961 11524674 6 16271926030600427775 11646440 116 14764627512739544738 11719270 70 18060138721500159887 12107183 9 17687467862485259088 12166972 35 18410013251407293353 12236239 1 18411702092676992557 12555020 224 18040435507933010443 12596602 18 17775284958958597738 13288520 33 18202565099351105953 13533116 47 18407760339829470696 13668630 136 18411702084129386222 13862211 1 18343302569592810185 1420 363 16056885740719957093 14251752 14 18333725798099102109 14251764 18 18411702097731355316 15183329 4 17895187805689963771 15188451 53 17989201547095695155 15250474 111 18411698794300793595 15348495 7 15051724339500011599 15716309 27 16558749027156860661 17834072 33 18408608071325322704 17844677 252 17489873747410515417 17857418 61 18411982463984121819 18222031 100 18334008410730806984 19489759 90 17775007873660126169 20028762 73 18411698747652525082 21623969 137 14908185252324539292 220451 1 18411147943359487153 22061861 79 17385722499768397399 221357 26 17530682096053686268 2215653 11 17385726889493876000 22956985 138 17628371372173131214 2303208 19 15482404087497492076 23035841 295 18273217508790959155 23081809 10 18411145739925486113 23198884 109 17385719210825476311 23402539 116 18413671323020077677 23522609 53 18124909882246592729 23559900 14 18268986660904050681 249999 5 17415547972643761192 29717793 49 18333734615408393932 3004659 81 18259982682541893824 3014965 18 17603580799085181042 397830 11 16271346625804615474 4015057 19 17895767303878622441 4073 2 17458918148728968672 4340502 62 14549018771659105060 439807 62 18337112393024538531 465052 167 18341619213607647846 504579 68 18188221965412885124 5104073 3 17632020870387289265 5283156 175 18412263939577880971 531348 171 18188203209586101957 542803 24 8574712386163511960 559249 180 18343581842206145135 59682541 52 17313099731395445818 59755656 215 16660359260013005371 59755656 520 17022911142689411841 7495541 125 17703508878104134712 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 409.58 20.99 1.82 1.04 5.52 0.36 -0.14 8.39 -3.49 0.01 -0.03 0.27 0 -2.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 872.131 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 226.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 13 10 9 16 3 17 11 2 15 4 12 5 14 8 6 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.57 10 0.62 11 -0.14 12 -0.15 13 0.08 14 0.03 15 0.08 16 -0.15 17 -0.15 18 -0.18 19 -0.15 2 -0.36 20 -0.15 21 0.56 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.66 8 0.3 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 2 3 13 15 21 rings 6 13 14 15 16 19 20 rings 6 4 5 6 7 8 9 rings 21 0 0 0 2 2 0 0 1 1