5431349 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 41 42 17 8 8 8 8 7 7 7 6 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 21 21 22 22 23 23 24 25 25 26 24 11 12 13 15 19 20 9 10 13 19 20 21 17 20 38 11 27 28 12 29 30 31 32 33 34 14 16 35 16 18 36 18 19 37 22 23 24 39 25 40 26 26 41 42 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 17 8 19 18 15 37 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 33 34 35 36 37 38 39 40 41 42 -7.2903 6.4266 2.4769 -2.4906 -1.4053 4.6684 -2.4335 -0.1854 6.1212 4.2303 6.8193 5.0235 3.8093 4.037 1.8459 2.7616 -0.4558 0.4369 -1.933 -1.3729 -3.8236 -4.7715 -4.2391 -6.1258 -5.5934 -6.5368 6.4403 6.4172 3.1626 4.4076 6.5918 7.9043 4.7827 4.7797 4.9933 2.5475 0.0484 0.7468 -4.4705 -3.5376 -5.9144 -7.5889 1.1656 -2.3144 0.6812 2.2282 -2.297 -0.124 -0.1497 -0.3316 0.0876 -1.3966 -1.1222 -2.54 0.945 2.2956 1.8778 2.902 0.9958 1.9831 1.1528 -1.08 -0.492 0.399 -1.7189 0.0655 -2.0525 -1.1603 0.2243 0.9761 -1.5804 -1.3651 -1.2225 -1.0191 -3.4809 -2.6606 2.7986 3.9568 2.9971 -0.7238 1.3465 -2.425 -3.0038 -1.4331 1.0133 0.2419 0.0053 -0.3205 0.1257 0.1447 -0.099 -0.0293 0.168 0.7268 -0.4405 0.1019 0.0202 -0.0984 -0.1242 -0.1923 -0.1301 -0.1756 -0.185 -0.0002 -0.1114 0.3983 -0.6352 0.3842 -0.6492 -0.1394 1.2082 -0.4001 0.5651 1.8086 -1.5087 -0.3389 0.6067 -0.9607 -0.1134 -0.2957 -0.2613 0.0307 0.8366 -1.0684 -1.0634 -0.1584 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0052E03500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.0773 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12247676093233234998 10595046 47 18126002904605142749 10622 236 17699268160793706919 11524674 6 16702300165783901919 12107183 9 18341900641250430873 12166972 35 18273495684763723896 12236239 1 18343022233331254153 12422481 6 18060702784271727247 12516196 113 18342173367589457016 12592606 108 18413386545155546199 12596602 18 17632576080582815626 12760667 363 18410855464744902033 13073987 5 18269837691398554697 13533116 47 18340204189097573144 13551218 46 18411417323581594335 1361 2 18410291406991475906 13685833 64 18408885127329058600 13785724 45 18127139580379475814 13862211 1 18411981403575527743 14251764 18 18343585169893377804 14347332 77 18408882919130721964 14617045 38 18334580135887774898 14931854 50 18040716923144415678 15183329 4 18408599279875239007 15196674 1 18338797926705300109 15250474 111 18056749051737498055 15324115 91 15357965734422617634 15361156 5 17968667136734273446 1577012 14 18271529788249007885 16120349 21 18270687463198947329 17857418 61 18411699898080365222 20028762 73 18343862221402531214 20554085 129 15626226784749094223 21130935 74 18271806868967779323 21150785 3 11530488839517694409 21267235 1 18409733945963170620 21279426 13 18261945285133444837 21591340 7 18202284681268815769 21682296 61 18409452470728367411 221357 26 18333729109523966944 23081809 10 18200594812836722717 23402539 116 18272369832549901037 23522609 53 18194434197083112700 23559900 14 18337386166449329512 23569917 315 18339084891157598263 23569943 247 18188485775057933803 3004659 81 18260545645607245552 335352 9 18410575085211725013 34797466 226 12179842771313842785 350125 39 18410011009745107449 404807 14 17481162106214788318 4073 2 18117280474023488840 437795 51 17458351814484159003 46194498 28 17313383465894291300 465052 167 18343022194765979278 5104073 3 18200599210761687641 559249 180 18343301479457204615 6138700 20 18408603643261630163 6299153 45 18342747265293274969 9965369 4 18343022190439434689 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 498.52 19.6 2.95 0.73 2.8 0.13 -0.04 -8.26 -1.98 -2.59 0.19 0.4 -0.03 -1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1082.379 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 18 21 19 16 24 10 17 3 6 15 23 5 7 20 12 11 8 13 2 4 22 9 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 0.37 11 0.28 12 0.28 13 0.22 14 -0.15 15 0.09 16 -0.15 17 0.12 18 -0.11 19 0.62 2 -0.56 20 0.69 21 0.12 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 3 -0.28 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.82 7 -0.24 8 -0.54 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 5 3 13 14 15 16 rings 5 7 8 17 19 20 rings 6 2 6 9 10 11 12 rings 6 21 22 23 24 25 26 rings 26 0 0 0 1 1 0 0 1 2