2764123 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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 15 16 15 6 15 14 5 6 14 17 7 8 9 10 18 11 19 13 20 12 21 12 22 23 16 24 16 25 1 2 1 3 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 4 5 6 14 17 3 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 -2.8644 -1.3313 0.2269 0.2779 1.4483 -1.0579 1.9582 2.033 -1.832 3.0529 3.1275 3.6375 -3.0368 0.2604 -2.5103 -3.3899 0.3992 1.5123 1.6513 -1.5472 3.4496 3.5801 4.489 -3.6994 -4.3278 -1.499 -0.1684 3.3421 1.1029 0.2221 0.3552 -0.6026 0.2234 0.2929 -1.426 -0.6 -1.4246 -0.3914 2.3633 -0.8257 -0.9643 1.4489 -0.6149 0.8365 0.7431 -2.0686 -0.6029 -2.0666 -0.478 -1.5001 -2.3074 -0.6948 -0.8282 0.5932 0.3111 0.5013 1.3138 -0.9552 1.625 1.0502 -1.219 -0.2161 1.5087 -0.2053 -0.7696 0.292 1.6317 2.3049 -1.7665 2.5683 1.8308 -2.2063 -0.4218 2.3647 0.1913 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002A2D5B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.9778 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 15195279824438347970 11578080 2 18058427898661374505 11715629 250 14129052625532819951 12202030 40 17487898904679063790 12251169 10 16486973985821373850 12346177 29 17489862714066403039 12403259 327 15697726912868722483 12500047 106 16916514627224907067 12553582 1 18409170999920088554 12633257 1 15626231199253216523 12707595 3 18260265282515400739 12841375 7 17988639713949848236 13299463 15 16515696528205414210 14181834 199 17984118625026036277 15534591 1 12396575183550591367 15906896 17 17756706338690047529 16945 1 18116436027587073097 17804303 29 16558206928889957350 1813 80 18341907280778889686 18186145 218 16226046665251669490 200 152 17749399135194321426 20361792 2 18410292514469707783 20671657 53 18266716117483573527 20711985 344 18191576450350179592 21713013 43 17095533906382689739 21731516 1 18411135827140551098 22112679 90 18269574791754797360 22169311 14 15626230078345561746 22802520 49 16515680035430796703 232386 152 17131839819144132117 23402539 116 18261962856150523038 23419403 2 16552216837034387417 23598291 2 18270136711227109177 449060 23 18131628984870790334 465052 167 18267606739572883099 5845 1 10267355428336303937 6049 1 17386282224829042485 6992083 37 17988371403174512889 74978 22 18336549438279725691 81228 2 18118674427177076600 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 321.18 6.01 2.19 1.77 0.5 1.8 -0.15 -4.27 0.15 0.15 -1.18 -0.8 -0.36 -1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 682.069 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 14 10 5 17 16 13 9 6 8 15 11 12 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.36 15 0.49 16 -0.15 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.56 4 0.49 5 -0.14 6 0.17 7 -0.15 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 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 2 6 9 13 15 16 rings 6 5 7 8 10 11 12 rings 16 1 0 1 0 0 0 0 1 2