6238 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 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 24 24 24 8 48 20 23 5 8 10 15 6 12 25 7 14 26 9 11 27 13 20 16 18 19 11 28 29 30 31 13 32 33 34 35 17 36 37 38 39 40 17 22 41 42 21 43 44 45 46 47 24 23 49 50 23 51 52 53 54 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 8 10 15 1 1 5 4 12 6 25 2 1 6 5 7 14 26 1 1 7 6 9 11 27 1 1 8 1 4 13 20 1 1 9 7 18 16 19 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 -3.4372 -5.3533 6.2128 -2.1622 -1.2919 0.1132 0.8374 -3.4937 2.3121 -1.4661 -0.0262 -2.1896 -3.6117 0.9329 -2.3685 3.0581 2.3367 3.0216 2.3434 -4.6824 4.5349 4.2998 5.0958 -5.0159 -1.1555 0.0298 0.9206 -1.4261 -2.0254 -0.0567 0.4296 -1.9219 -2.1267 -4.2796 -3.9829 0.4407 0.9929 -2.9446 -1.4274 -2.9066 2.2792 2.8925 2.7872 2.6459 1.9676 3.3629 1.7411 -4.1992 4.9636 4.8437 4.7906 -5.4962 -4.1254 -5.7138 -0.2001 -0.1867 -0.2803 -0.2279 0.9592 0.9587 -0.3672 0.1272 -0.4461 -1.52 -1.6152 2.1718 1.6596 2.1648 -0.2655 0.8502 2.1449 -1.6598 -0.6307 -0.6196 -1.6393 0.8898 -0.3443 -1.9235 0.8817 1.0283 -0.3495 -1.5743 -2.3999 -1.7847 -2.5103 3.0089 2.5272 1.9624 2.1315 3.0981 2.1718 -1.1514 -0.3143 0.611 2.2827 3.0069 -1.6744 -2.604 -1.6159 -0.5478 0.1199 0.2104 -2.4639 -1.7605 1.8268 -1.7357 -2.5391 -2.4818 -1.9123 0.9361 -1.065 0.1834 -0.2903 0.324 -0.0667 -0.5273 0.4881 -0.2745 0.2615 -0.0602 -0.3681 -0.153 1.7231 0.1464 0.4378 -0.1802 2.0222 0.0004 -0.0315 -0.3654 -0.5557 -0.6728 -1.3816 1.4138 -1.1659 -1.3692 0.0623 1.3421 -0.176 -0.7132 0.9745 0.4453 -1.2852 0.1441 -1.2492 2.0145 2.2767 2.0979 1.5246 0.0489 -1.2539 0.2318 2.3177 2.4167 2.5431 -2.3558 -0.6118 1.0115 -0.6065 -1.6362 -0.8066 -0.0412 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000185E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.5344 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17748826332111104673 10498660 4 17458335312913689812 11089746 13 12324242792978281862 12011746 2 18333450945381531151 12166972 35 18059859497207326176 12236239 1 17703795842143676497 12403259 226 18412255147258294705 12403259 415 18342450435228478905 12553582 1 18411688894274068976 12596602 18 16988562433169660522 12633257 1 14117509956827654628 12788726 201 18265049128801663849 12916754 54 18343299301592215905 13140716 1 18122054566301255137 13224815 77 18040713653966921577 13288520 33 18272374161122353445 13533116 47 17988361601764023921 13583140 156 16443349792457939488 13862211 1 18410570687044160562 15196674 1 18410009910017078436 15536298 74 18342733052914241128 15788980 27 18410291393483256532 16752209 62 18338224977777915480 16945 1 18339632412648397697 17349148 13 17989488536778934279 1813 80 18059590061372177052 18186145 218 17967523545904416341 18681886 176 18412542124899825728 19591789 44 18410008806152480558 19862831 5 18335419054353133880 200 152 18131069329072570768 20028762 73 18130781308819831735 20645477 70 18336260245199454124 20871999 31 18335984186076017132 21033648 29 18040985263541254333 21267235 1 18411426119558526438 221357 26 18410853261142082989 221490 88 18337112387884805474 22393880 68 18261944180915360437 22950370 63 18342460335027440485 23402539 116 18342454820347480860 23522609 53 18124629510944445705 23559900 14 18341323478680514593 2871803 45 18186516622535409896 296302 2 13767926814766399688 3004659 81 18188213088253936990 335352 9 18411699877397001821 350125 39 18410859824353524481 4214541 1 18411418380122605965 4280585 95 17476926749497948422 465052 167 18272375312200209599 474 4 17095533937095768252 5104073 3 18411415077192574888 542803 24 17894349968833274103 59755656 215 18408885114354655103 7495541 125 17560797770903790530 9709674 26 18335137647969150201 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 476.3 11.37 2.15 1.18 2.22 0.55 0.31 -3.17 -2.53 -0.13 -0.12 -0.21 -0.2 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1025.436 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 16 -0.28 17 0.14 2 -0.57 20 0.45 21 0.06 22 -0.14 23 0.49 24 0.06 3 -0.57 48 0.4 51 0.15 8 0.34 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 5 4 5 8 12 13 rings 6 4 5 6 7 10 11 rings 6 6 7 9 14 16 17 rings 6 9 16 18 21 22 23 rings 24 6 6 0 0 0 0 0 1 10