54841 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 8 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 17 18 18 19 3 7 6 15 27 4 5 20 6 21 22 8 9 23 24 10 13 11 25 12 26 16 17 14 28 14 29 18 30 31 32 33 34 19 35 36 37 38 19 39 40 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 1 5 4 20 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 -0.7732 2.6557 0.3337 0.9347 1.3075 2.1439 -1.9952 1.4124 2.0769 -3.0444 2.3115 2.9761 -2.1785 3.0933 3.7833 -4.2847 -2.8622 -3.4188 -4.4719 -0.0036 0.1539 1.2171 2.9448 1.8533 0.8274 1.9911 1.9166 2.4057 3.5843 -1.3739 3.7939 4.1536 4.6107 3.4959 -5.1149 -2.2241 -2.4064 -3.8176 -3.5655 -5.4377 -0.0006 3.3471 0.2985 1.6516 -0.854 2.0518 -0.1129 -1.5731 -1.1691 0.7281 -2.637 -2.2329 -1.0819 -2.9669 3.7615 0.5993 1.7713 -1.2107 -0.3702 0.3992 2.4203 1.6158 1.3147 2.0908 -1.3276 -0.6084 4.0465 -3.2064 -2.4905 -1.7538 -3.7948 4.7297 3.0481 3.8728 1.2472 2.5781 1.3398 2.2118 -1.9673 -0.4709 -0.8342 0.0161 0.0188 -0.3951 -0.0603 0.4507 -0.2317 -1.2397 1.0478 -0.5941 -1.3131 0.9743 0.7518 -0.2061 0.8384 0.0308 -1.6468 1.3765 1.0162 1.061 -0.3238 -1.4564 0.3381 1.5074 -2.1211 1.9739 0.0813 -2.2332 1.8364 1.0366 -0.2634 0.4872 0.7667 1.889 -0.2375 -1.2728 -2.5443 -1.9519 2.1418 1.5026 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000D63900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.9847 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 16806427133911772652 121448 382 11172492315478219864 12363563 72 18124037831864701479 12707595 3 18337678490323623231 12788726 201 17399793796478349546 12839892 36 17975410540125748595 13681431 1 18272090435936207448 14022347 108 17834118545854707966 14178342 30 17829625190151717067 14223421 5 18334577988055687993 15295992 7 18190750739362839033 16752209 62 17240760619842668475 17804303 29 18041851593231675123 1813 80 17415861106034776670 18785283 64 18335421322338732168 18915476 22 18411978087444245213 19049666 15 18187923928936882701 20369508 70 18261671467972841171 20600515 1 17755856416702397804 20645477 70 18410846660320629279 21524375 3 17908703178527726500 21731228 192 17977948213300531712 22182313 1 17895187814570016613 23175994 123 18196094330965206039 23419403 2 17897700138330607780 23557571 272 17385722508822621061 23559900 14 18337387149959637787 2748010 2 18113897156902495133 3729539 64 18196400150581572076 5104073 3 18335997419582309617 6049 1 18114467777651786661 6138700 20 18410865365499302364 621550 34 18264211477424704037 633830 44 17845104045801445372 6669772 16 18127983099651601404 7364860 26 18412548721152044796 81228 2 17550387332861232688 81539 233 18265618856350095052 9709674 26 18334855017989303491 9841814 1 18335425608315082906 9862522 239 18048575304124686560 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 380.16 7.85 3.95 1.34 5.94 3.01 0.15 0.54 -1.72 -7.22 -0.23 0.36 -0.28 1.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 793.891 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 216.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 54 50 46 55 35 36 49 44 40 34 28 32 52 24 56 48 17 18 51 41 43 25 20 16 37 13 42 33 45 22 21 39 6 47 19 31 53 11 10 27 26 38 57 4 14 9 12 29 8 15 30 7 2 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.27 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.9 25 0.15 26 0.15 27 0.36 28 0.15 29 0.15 3 0.42 30 0.15 31 0.15 35 0.15 39 0.15 40 0.15 5 -0.14 6 0.27 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 cation 1 2 donor 6 5 8 9 11 12 14 rings 6 7 10 13 16 18 19 rings 19 1 1 0 0 0 0 0 1 1