10198481 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 8 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 13 14 4 6 10 11 12 30 5 8 7 9 7 13 15 11 18 19 12 20 21 14 22 23 24 25 26 27 16 28 29 17 31 17 32 33 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 3.1142 0.2675 -4.0541 -1.0222 -1.0061 1.1017 0.3524 -2.1865 -2.2065 0.8671 -3.3382 -3.3569 2.4773 2.3581 1.0443 3.149 2.4389 -2.5315 -1.8876 -1.9259 -2.5458 0.7598 0.3265 -4.0651 -2.9996 -3.022 -4.0942 2.8441 2.4584 -4.9516 0.521 4.2229 2.9742 1.2653 1.0821 -0.0107 0.6767 -0.7173 0.0036 -1.1474 1.6054 -1.5843 2.3944 1.1901 -1.2617 0.0543 2.3395 -2.3734 -1.1585 -2.3582 1.6518 2.6234 -2.6346 -1.4983 2.6508 3.1154 2.012 1.0912 -1.2826 -2.0679 3.2795 2.2387 -0.0301 -3.3199 -1.1826 -3.3031 -0.2984 0.0803 -0.1443 0.253 0.3155 0.0177 0.1485 0.3446 0.5132 -0.0842 -0.5769 -0.4452 -0.161 0.3192 0.0878 -0.2509 -0.1189 1.385 0.0702 0.3676 1.5534 -1.1435 0.5346 -0.571 -1.6161 -1.4899 -0.3448 0.0371 1.4083 -0.6305 0.1843 -0.4127 -0.1789 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009B9DD100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.9786 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.865 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18408038515954695821 10967382 1 18338517542185870585 11471102 20 18410570699839151415 11680986 33 18410014355218305857 116883 192 17838339575383685678 12553582 1 17978798908677297866 13140716 1 18338239271502696050 13380535 76 18335698411562678274 13897977 150 18409729590465542241 14790565 3 16828420437628189864 15196674 1 18410293605407231735 15219456 202 18335985354354581475 15375462 6 18338517555302939655 15442244 35 18268149755886179433 15536298 74 18343582936700015088 16945 1 18194126209430344056 18186145 218 18271537479944377009 193761 8 18410577283686334595 19591789 44 17546172260188157186 200 152 18131910459936892455 20645477 70 18343017787897723815 21267235 1 18339371764105722923 21501502 16 18411140216633972977 21634736 98 18341049635865794926 221490 88 18409174319792729723 2334 1 18410299137567793122 23402539 116 17908131084631253622 23419403 2 17336984297905484520 23463225 33 18338235955656269098 23493267 7 17532375464108444440 23559900 14 18341323406071791282 238 59 16092024758097147469 25 1 18335137613398402181 2748010 2 18337679701709674152 2871803 45 18266732657698191887 3071541 158 18334296426921201252 335352 9 18194402178216926445 34934 24 18193551177713177362 5104073 3 18410013239080710587 7364860 26 18413387644155159144 74978 22 18339081488798603371 7832392 63 18196655098974955609 81228 2 17764598611911268778 84936 182 18130786827609798112 8809292 202 18260835903544416795 9709674 26 18410295821858912935 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 334.02 5.8 2.83 0.69 3.09 0.27 0 -0.3 0.83 -1.43 -0.09 0.13 -0.01 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 743.299 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 174.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 0.26 11 0.27 12 0.27 13 0.08 14 0.28 15 -0.15 16 -0.15 17 -0.15 2 0.05 3 -0.9 30 0.36 31 0.15 32 0.15 33 0.15 4 -0.33 5 -0.18 6 -0.15 8 0.18 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 5 2 4 5 6 7 rings 6 1 2 6 10 13 14 rings 6 6 7 13 15 16 17 rings 7 3 4 5 8 9 11 12 rings 17 0 0 0 0 0 0 0 1 1