59034953 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 8 8 8 8 7 7 7 7 7 7 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 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 18 19 19 19 20 20 20 21 21 21 23 23 23 24 25 25 25 26 26 26 11 14 12 33 13 34 15 42 11 16 17 16 19 35 16 18 17 24 22 24 22 48 49 12 27 13 28 14 29 15 30 31 32 18 22 20 36 37 21 38 39 23 40 41 25 43 44 45 26 46 47 50 51 52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 11 1 5 12 27 1 1 12 2 11 13 28 1 1 13 3 12 14 29 1 1 14 1 13 15 30 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 -2.138 1.1649 -0.368 -4.552 -0.711 1.417 0.055 -2.8351 -3.1633 -1.5474 -0.7788 -0.2419 -0.9683 -2.3426 -3.3148 0.3034 -1.6675 -1.1735 2.5377 3.5617 4.1575 -1.9698 5.2259 -3.5166 5.8773 6.9883 -0.2422 -0.5277 -0.9754 -2.7898 -2.9546 -3.4845 1.4086 -0.8873 1.5124 3.0061 2.2033 3.0998 4.3673 3.372 4.6005 -5.1555 6.0049 4.7789 -4.4778 5.111 6.2898 -0.6571 -2.144 7.7918 6.6071 7.4147 1.6996 2.1765 4.1499 2.2225 -0.2428 -0.5617 -2.3355 -0.6052 -2.9636 -4.6421 1.2525 2.039 3.3617 2.9217 2.6316 -1.0829 -1.011 -2.305 -1.3596 -1.5127 -0.1718 -3.3014 -0.3723 -1.6558 0.9342 0.7343 1.4636 1.5531 3.9553 3.6403 1.8344 3.5316 2.7742 4.9683 0.4386 -0.8728 -2.3467 -2.0093 -2.1685 0.4814 0.3376 2.0464 -1.0415 -0.8745 -1.4211 1.5889 1.4591 -4.8969 -5.3478 0.1174 0.2424 1.6989 0.9629 -0.3947 0.7579 -0.3603 0.5775 1.5931 0.6318 -0.5437 -1.0791 -0.5337 0.7791 -0.4122 -0.2689 0.2192 -0.9163 0.9531 -0.0226 0.0213 2.029 0.9074 0.4637 -0.5344 -0.6141 -1.0504 -1.0731 -2.0924 1.7095 -1.3531 -1.1875 0.9154 -1.5719 -1.5159 -1.1218 0.8372 1.741 2.8921 2.3694 0.045 1.2592 0.0686 1.3278 -1.1022 -0.2278 -1.4811 -1.4952 -1.5049 -0.2032 -0.1279 -0.9436 -1.6779 -2.9928 -2.3847 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0384CD4900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.6627 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.42 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18334583460645824636 10871710 139 18333735710561653226 10906281 52 18048039563269555833 1100329 8 18411971452068315793 11049842 53 18052807067041129482 12035759 4 18261104210071867080 12173636 292 18052517907844861448 12553582 1 18338504365290179411 12788726 201 18408037425138757786 13583140 156 16376348607804609323 13911987 19 18265325110895010997 14251757 5 18411699906712770814 14790565 3 18124593085458670777 14840074 17 18189342273051398069 14955137 171 18265345069586774115 15575132 122 18116433639754522997 15842332 3 18042108896222446818 17492 54 18189598472540899229 19591789 44 17621584030780186483 20101258 96 18119822557781850619 20642791 239 18042112327362920495 20642791 35 18265324182690691281 22620623 9 17988348338899751990 22907989 373 18338500955180546318 23557571 272 18129644409833027024 23559900 14 18127123293889966792 25147074 1 18040986307951335746 255183 451 17694783325841769263 312425 83 18267885908384108638 340366 18 17905040357973498850 458136 41 17624130504083944785 6034566 193 18122070797236854945 6287921 2 17331676847587483249 7288768 16 16733284391038920488 7364860 26 17472959071172013083 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.7 10.06 5.21 1.44 21.72 0.13 -0.09 -2.21 6.43 -6.48 0.67 1.59 0.26 -2.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1005.998 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 269.7 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 38 51 36 45 35 20 62 79 15 53 43 83 33 78 52 49 74 69 48 4 21 65 71 27 67 32 40 77 59 80 70 23 16 30 56 29 39 7 14 54 9 72 58 42 75 34 81 73 44 68 31 47 19 46 41 22 6 18 57 63 50 28 64 60 3 37 26 61 8 13 24 66 11 10 82 55 5 2 17 76 25 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.56 10 -0.9 11 0.54 12 0.28 13 0.28 14 0.28 15 0.28 16 0.27 17 0.11 18 0.23 19 0.37 2 -0.68 22 0.41 24 0.47 3 -0.68 33 0.4 34 0.4 35 0.4 4 -0.68 42 0.4 45 0.15 48 0.4 49 0.4 5 0.05 6 -0.85 7 -0.57 8 -0.57 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 donor 3 8 9 24 cation 4 20 21 23 25 hydrophobe 4 5 6 7 16 cation 5 1 11 12 13 14 rings 5 5 7 16 17 18 rings 6 8 9 17 18 22 24 rings 26 4 4 0 0 0 0 0 1 6