44259 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 55 56 57 58 59 60 61 8 8 8 7 7 7 7 6 6 6 6 6 6 6 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 27 27 28 28 29 29 30 30 30 31 31 31 32 32 33 34 34 35 8 10 9 31 26 8 13 17 10 14 19 11 30 44 24 26 50 9 18 11 36 12 37 12 38 39 40 14 15 16 20 21 22 23 20 25 41 42 43 23 28 27 22 24 26 29 45 46 32 47 33 48 34 49 35 51 52 53 54 55 56 57 33 58 59 35 60 61 1 1 1 1 2 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 2 2 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 8 1 9 4 18 2 1 9 2 8 11 36 1 1 10 1 5 12 37 1 1 11 6 9 12 38 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 1.0062 3.8309 -4.5061 1.6026 -0.929 1.3058 -2.7953 2.0824 2.7349 0.0507 1.7605 0.6047 0.3307 -0.874 0.1351 -2.0915 2.3817 3.0539 -2.2895 1.5405 -1.0448 -2.2052 -3.0018 -1.3534 3.7832 -3.3349 2.1452 -2.9608 -4.4035 0.44 4.5278 4.3387 3.5302 -4.3406 -5.0555 3.1308 -0.4831 2.2594 -0.1945 1.0222 2.6651 3.1641 4.0586 2.1149 -1.0796 -0.9221 4.4659 1.527 -2.4186 -3.3569 -5.0039 0.3115 -0.5655 0.863 4.6803 5.5151 4.0346 5.4195 3.9715 -4.8566 -6.1304 -1.8861 -1.5858 2.501 0.0691 -1.5419 -1.8286 4.0928 -1.2137 -2.161 -2.5145 -2.7709 -3.3962 0.5719 -0.1904 1.9766 0.5595 1.2164 -1.0045 -1.804 2.3465 2.6868 1.9314 -0.5916 4.1195 1.3913 2.8214 3.6067 -3.0445 -0.6918 -2.4902 -2.5558 2.6486 3.7487 -3.0893 -1.9274 -3.0065 -3.1853 -3.598 -3.7882 -4.2885 -0.256 -1.933 -0.7058 -1.4391 4.7768 4.4609 0.5629 4.482 -3.9686 4.9164 0.1902 -1.8294 -2.6637 -3.4285 -3.4912 -2.1423 -2.738 2.7586 4.7215 -4.045 -1.9734 1.7744 -0.6276 -0.3836 0.5964 0.5465 -1.9654 -0.5013 1.1146 0.068 0.9512 -0.9444 -0.1717 0.3981 0.3831 0.1128 0.1213 0.3258 2.3026 0.3711 0.0881 -0.0926 -0.0778 0.1334 -0.3757 0.2773 -0.3344 -0.1603 0.4139 -0.0595 -2.9293 -1.3986 0.0238 -0.1872 0.2203 -0.0135 0.6532 1.6356 -1.4657 -0.807 0.3198 3.0041 2.8781 2.0019 -2.4478 0.4529 -1.3198 0.4226 -0.3435 0.5928 -0.6931 -0.2507 -3.7937 -2.5362 -3.3031 -0.8505 -1.6269 -2.3571 -0.0079 -0.3828 0.2524 -0.1647 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000ACE300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 150.9392 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 82.321 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18192977430048242449 10675989 125 18116975734058352527 10967382 1 17975693110535527313 1100329 8 18192425269095107121 11513181 2 18272651293897898934 11578080 2 14542896738229100985 12107698 1 18410007736901088530 12553582 1 17905037054636895016 12788726 201 17973444592372846576 13140716 1 18336812109467875048 1361 2 17764589120123130663 140371 6 17912647908557978048 14223421 5 18410011048273037305 14790565 3 17976263761692916401 15081414 286 18193002732312493419 15274700 242 17472959075968393800 15324884 4 17915726605703796962 19319366 153 17246380481127501952 19591789 44 17543631284974924425 20028762 73 17189823874901015719 20600515 1 17833806301858727658 20642791 35 18335984190719319587 20764821 26 18337393738355151821 20775438 99 17981576326899534559 20905425 154 18410858784438123660 23558518 356 18260551112768570489 23559900 14 18341608157977173528 3178227 256 17833848079623619217 3298306 158 18196941195531499868 34934 24 17760644063876091504 350125 39 18336261322993730600 4280585 95 18195246608017376078 59755656 215 18264775544127527980 6823239 73 18342458084960553610 70251023 43 18410022030499619523 9709674 26 18411134719060191657 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 682.75 8.17 6.03 1.39 3.1 3.5 0.46 -0.18 0.1 -0.24 1.53 -0.97 -1.53 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1573.044 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.56 10 0.54 11 0.27 13 -0.05 14 -0.05 15 -0.01 16 -0.01 17 -0.15 19 -0.15 2 -0.56 21 -0.14 22 0.09 24 0.44 25 -0.15 26 0.54 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.27 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.04 44 0.36 47 0.15 48 0.15 49 0.15 5 -0.04 50 0.37 51 0.15 58 0.15 59 0.15 6 -0.9 60 0.15 61 0.15 7 -0.73 8 0.54 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 cation 1 6 donor 1 7 donor 5 4 13 15 17 20 rings 5 5 14 16 19 23 rings 5 7 21 22 24 26 rings 6 1 8 9 10 11 12 rings 6 13 14 15 16 21 22 rings 6 17 20 25 27 32 33 rings 6 19 23 28 29 34 35 rings 7 1 4 5 8 10 13 14 rings 35 4 4 0 0 0 0 0 1 2