946154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 14 14 15 15 17 13 12 16 9 16 8 9 18 13 17 9 10 12 11 13 14 19 15 20 21 16 22 17 23 24 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 2 1 2 1 1 1 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 -2.2943 3.9536 0.0851 5.5069 -0.6741 -4.2487 1.6455 -2.0842 0.2655 2.0058 -2.6549 2.6011 -2.8986 3.281 -4.0408 4.3371 -4.786 -0.3535 1.27 -2.1043 2.4779 3.5765 -4.5236 -5.8705 2.7134 -0.8631 -2.1112 0.7569 0.1199 1.0378 -0.4183 0.0056 -0.8974 0.8988 -1.2467 -1.2339 1.1082 1.2979 -1.3596 0.3894 -0.1975 1.0748 1.5762 -2.1714 -2.2448 2.2832 -2.3263 -0.2314 -0.268 -0.4543 0.2069 -0.0898 -0.0081 -0.1265 0.0621 -0.0084 0.0946 0.4968 0.1063 -0.3862 -0.1211 0.451 0.1049 -0.0476 -0.0127 -0.1414 0.9137 0.2 -0.7479 0.7929 0.1933 -0.019 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000E6FEA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.3814 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18334288734819806133 10608611 8 18411979126784048209 10646746 165 18337390448478709740 11471102 20 18272933817347522478 11615757 297 17489309706598294747 12107183 9 17540523631207043112 12236239 1 17240480325517493704 12403259 415 18273208729387748256 12596602 18 16660647400958586872 12916748 109 18408609162478793160 13081056 2 18341894108209346000 13214271 11 18410291437145222615 14251764 18 18186513325007848490 15196674 1 18411419479539021800 17802600 8 18413105073835447320 18186145 218 18202292368215724978 200 152 17632858633353723859 20510252 161 18412545388484302697 20645477 70 17703799063833729966 21267235 1 18337679710705940075 21652331 79 18410291410884873181 221357 26 18201719535268482756 22182937 141 18127416648778055329 2297311 6 18411992368305352565 23402539 116 18410848901766017502 23402655 69 18202846552156576470 23557571 272 18342182167476442589 23559900 14 18268988700559711706 2916195 48 18200303433612719200 3268164 11 18114172034772483637 351380 180 18410008853523494072 3545911 37 18411420613558119989 4028521 119 18334287635608527421 4214541 1 18411700950284263577 474 4 16878797161246288164 4990 188 18130794451503321526 5104073 3 18410575041782160571 5281201 14 18201445744383579084 542803 24 17313105262949163524 58051976 378 18411981351545485295 69090 78 18201717392095756438 77779 3 18412827979746269623 9709674 26 18411706482250094407 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 324.15 10.41 2.04 0.65 3.87 0.71 0.01 1.27 -0.42 -1.18 -0.07 0.09 0.03 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 690.596 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 180.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 8 11 9 2 6 7 12 5 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.18 10 -0.15 11 -0.15 12 -0.07 13 0.49 14 -0.14 15 -0.15 16 0.71 17 0.16 18 0.37 19 0.15 2 -0.23 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.57 4 -0.57 5 -0.55 6 -0.62 7 0.01 8 0.12 9 0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 2 7 10 12 14 16 rings 6 6 8 11 13 15 17 rings 17 0 0 0 0 0 0 0 1 2