68053575 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 8 7 7 7 7 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 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 17 18 18 19 20 20 20 16 6 8 13 7 8 16 20 30 17 19 7 9 10 12 14 21 11 22 14 16 15 17 23 24 25 26 18 27 28 19 29 31 32 33 34 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 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 25 26 27 28 29 30 31 32 33 34 -5.2721 0.9729 0.5491 -4.6384 4.8047 -0.394 -0.6335 1.4908 -1.4105 -1.9597 -2.9965 2.9113 1.7206 -2.7245 3.7431 -4.3773 3.4862 5.1051 5.5818 -5.9592 -1.2061 -2.1332 1.1015 2.6042 2.002 -3.5345 3.3485 2.8921 5.7721 -3.8971 6.6362 -5.8618 -6.4123 -6.5796 0.5999 1.2084 -0.9242 -1.5448 -1.5143 1.1081 -0.2324 -0.0308 2.0462 -0.6814 0.2428 -0.2993 2.417 1.582 0.3543 -0.2009 -1.2165 0.0748 -0.8593 -2.1296 3.087 -1.7209 3.1122 2.1773 2.867 2.2942 1.0754 -1.7598 0.5701 -2.1433 -1.1134 -3.1863 -2.0327 -1.6171 0.4827 -0.2262 0.2343 -0.1305 -0.8218 -0.1826 0.1066 0.0289 -0.3656 0.2239 0.0442 0.0632 -0.4959 -0.2453 0.9655 0.1597 -0.8017 0.9751 0.0695 -0.0842 -0.5886 0.479 -1.0677 -1.0924 0.459 -0.3884 1.6768 -1.531 1.6714 -0.4783 0.0371 0.1751 -1.0739 0.6551 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040E6A4700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.4658 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11806522 49 18335420174970339548 12032990 46 18411702050054347748 12236239 1 17023185977535561426 12403259 226 18409442574928934876 12596602 18 17131836477623283123 12623949 98 17560251240811179502 12916754 54 18411140264300918145 13140716 1 18262803006854842851 13288520 33 18409731733670066805 13583140 156 16200148751544475619 13675066 3 18131064931005103497 13685833 64 18334861658119714547 13740256 8 18409169939163087799 13862211 1 18260824899553309370 15196674 1 18409167748930421813 15880784 105 18059859484433245939 17349148 13 17821731615338666202 1813 80 17967533475889936828 18222031 100 18186237338007772980 18785283 64 17914599786637238512 19141452 34 18202843266369809031 193927 3 18334304196870571427 200 152 18131067130218042321 20028762 73 18341893043211210679 20374829 77 18333448742506413317 20645477 70 18262236732602008925 21033648 29 17631432515138101872 21267235 1 18409736192205101943 2297311 6 18341339898857205084 23402539 116 18408036308541874887 23522609 53 18119280352552506972 23557571 272 18341619153251473212 23559900 14 18408599292470282977 25147074 1 18262817232045717477 26918003 58 17775284945783609923 29717793 49 18412541050920703263 335352 9 18408604743564419221 4340502 62 15123798404842664599 465052 167 18339648926771699399 5104073 3 18129940066559874426 542803 24 13614520770568304578 59755656 215 18334572404851820095 7364860 26 18339081613717288476 7495541 125 17846774139628412690 9709674 26 18262804098034959707 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 385.8 12.81 2.03 0.8 2.88 0.54 -0.03 -7.44 -1.05 1.17 0.43 -0.64 -0.02 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 850.45 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 8 5 4 7 2 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 -0.15 11 0.09 12 0.05 13 0.26 14 -0.15 15 -0.15 16 0.54 17 0.16 18 -0.15 19 0.16 2 0.05 20 0.3 21 0.15 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 4 -0.73 5 -0.62 6 -0.15 7 0.23 8 0.13 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 4 donor 1 5 acceptor 3 2 3 8 cation 5 2 3 6 7 8 rings 6 5 12 15 17 18 19 rings 6 6 7 9 10 11 14 rings 20 0 0 0 0 0 0 0 1 2