46779870 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 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 26 14 15 15 19 21 22 16 42 17 43 18 44 20 45 22 46 23 47 24 48 25 13 25 37 15 16 27 18 20 28 29 17 30 19 31 21 32 23 33 22 34 24 35 36 38 39 40 41 26 49 50 51 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 12 16 15 27 2 1 14 1 18 20 28 1 1 15 1 13 2 29 2 1 16 4 17 13 30 2 1 17 5 16 19 31 1 1 18 6 14 21 32 1 1 19 2 17 23 33 3 1 20 7 22 14 34 2 1 21 3 18 24 35 3 1 22 3 8 20 36 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 -0.3772 1.6164 -3.9102 3.9005 5.0391 -3.1272 -2.4777 -2.2444 2.5885 -5.4291 0.6511 1.7463 1.7158 -1.3209 0.9382 3.1336 3.8177 -2.4339 2.9106 -1.8685 -3.4045 -2.9007 3.4834 -4.6088 1.2084 1.3534 1.207 -0.8296 0.8904 3.0918 4.0772 -2.0057 2.7787 -1.0457 -2.8843 -3.4123 2.1667 3.5785 4.4602 -5.2111 -4.2954 3.426 4.8217 -2.4961 -2.7639 -2.8001 2.9704 -6.188 2.3852 1.0944 0.6824 -0.0874 -1.232 0.1632 1.7614 -0.8455 -2.42 -1.8355 1.6807 -3.6572 0.9709 3.5719 1.6951 0.8975 -1.0668 -0.402 0.565 -0.4306 -1.1969 -1.6448 -0.6909 -0.0072 0.4397 -2.5752 -0.1748 2.9649 3.5566 1.4884 -2.0485 -0.94 0.133 0.0678 -1.2513 -2.2289 -0.3827 0.9175 0.5159 1.2855 -2.0562 -2.9688 -1.0427 -0.2795 2.362 -1.3202 -3.148 -1.585 2.3782 -4.234 0.8473 3.4567 4.6186 3.0399 0.1194 0.6171 -0.6553 -1.1376 -0.6961 0.4948 -2.2873 -1.3912 1.4102 1.4695 -0.1826 0.6506 -0.5611 -0.3086 -0.3289 -1.0325 -0.0893 0.7376 0.1637 -1.6917 0.6733 -1.6298 1.2286 1.5941 0.7283 2.1047 -1.3322 -0.3776 -1.2861 -2.0408 0.8518 1.7457 -0.7573 -2.347 0.955 -2.596 1.4799 2.1883 0.9316 1.3068 2.6374 -1.7375 -1.5165 0.6262 -3.1822 -1.7781 2.0936 2.0648 2.4537 2.0782 2.7964 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C9CDDE00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.244 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.699 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17970367007422505804 10366900 7 18115309011147066835 104564 63 18198062469832716348 11552529 35 18267312113306215107 12160290 23 17622722025488981820 12553582 1 18341607071455845210 12633257 1 18339653256678846059 12788726 201 18125720085250660960 13134695 92 18268688572745425220 13533116 47 18336543919616541659 13583140 156 18338234972599479239 14022347 108 18128277613383988502 14251757 17 17459186292085104570 14866123 147 16534530848810048026 14955137 171 18201173099738640710 15238133 3 18269294403452272409 17980427 23 16773216470730536920 19078846 21 18272655631756786416 20600515 1 17418086616411567546 21033648 29 17967521390490600405 21041028 32 18192993716664487986 21524375 3 17193458830377573912 23559900 14 17968651730812923679 23598288 3 18197773306421239591 23598291 2 18059287789709781429 312423 11 18058166322615616927 345986 75 18194397797413575458 352729 6 17477760187510573580 5895379 119 15983726418572041625 6049 1 18189888884874885405 6287921 2 17684662304101152765 633830 44 18197505227938284972 6438718 38 17558264328404370253 74978 22 18059287785499359351 81228 2 17617084820793937274 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.52 8.96 3.64 1.79 3.64 1.89 0.13 -2.27 -1.24 -3.23 -1.93 1.04 0.09 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 949.782 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.8 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 5 3 45 23 28 32 18 20 42 44 37 29 26 34 19 15 10 43 31 36 17 13 12 24 35 9 39 41 16 21 40 14 33 38 1 22 4 30 2 11 25 6 8 27 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.56 10 -0.68 11 -0.57 12 -0.73 13 0.3 14 0.28 15 0.56 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.28 25 0.57 26 0.06 3 -0.56 37 0.37 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 48 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 13 15 16 17 19 rings 6 3 14 18 20 21 22 rings 26 10 8 2 0 0 0 0 1 2