442908 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 8 8 8 8 8 8 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 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 24 26 26 26 27 27 27 28 28 28 12 22 11 42 13 23 26 24 27 25 28 8 9 10 13 11 14 29 12 30 31 18 32 33 17 34 15 35 16 36 37 38 16 39 40 19 20 21 41 24 43 23 44 45 46 47 48 49 25 25 50 51 52 53 54 55 56 57 58 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 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 8 10 9 13 2 1 8 7 11 14 29 1 1 11 2 17 8 34 2 1 12 1 15 9 35 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 4.1088 0.1573 -0.1139 -2.8101 -3.8819 -4.5649 2.0417 1.3298 2.9347 2.8581 0.3981 3.5606 0.9992 2.3516 2.5547 1.375 -0.9278 1.9878 -1.8088 -1.2682 2.1595 5.3486 -2.4897 -3.0303 -3.3707 -1.8537 -3.4575 -4.588 0.689 2.4043 3.7401 3.2737 3.7363 0.8874 4.3569 1.8308 3.023 2.9612 2.8093 0.6752 1.1989 0.9561 -1.5049 -0.5461 2.9469 1.5078 6.0546 5.2163 5.7779 -2.2721 -0.9169 -1.6965 -4.2526 -2.5555 -3.3436 -4.3125 -3.9106 -5.6054 2.5144 -1.1393 -0.4188 2.8427 -1.8051 0.8538 -0.6175 -1.4048 0.4563 -1.5924 -0.5115 1.4102 0.0642 -2.19 1.9052 1.3191 -0.1465 -2.6742 -1.1508 1.1937 -3.9739 2.175 1.5298 -0.8147 0.5256 3.806 -3.1483 0.9918 -2.1767 1.0863 -0.0207 -1.065 -1.9877 0.4177 0.9115 -2.8753 -2.8297 -1.5352 2.7973 1.7256 -2.4035 -1.0343 -2.1755 1.9332 -4.3245 -4.7154 1.7797 1.4665 3.0894 4.795 3.7297 3.7563 -3.8028 -3.3876 -3.3645 0.0492 1.7896 1.2549 -0.1668 -3.0464 1.2802 -0.2113 0.2225 0.5879 0.1792 -0.9328 -0.4676 1.0403 -1.784 0.5507 1.0746 -1.7563 1.5451 1.7775 -1.15 1.5909 -0.7487 -0.9675 1.3243 -0.7685 -0.3837 -0.1649 0.0176 -0.6491 0.0001 2.0067 -0.4905 -1.1854 -1.0361 1.9096 0.519 -2.0729 1.1182 -2.4367 -1.1853 -2.3872 2.1116 2.4984 2.2871 -3.5908 -0.9302 -1.2962 0.6672 1.7735 -0.0313 -1.5901 -1.1885 -0.4348 -0.0863 -1.732 0.3726 0.5739 -1.0677 2.4901 2.3275 2.3088 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006C21C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.3865 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.833 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17917720135684692868 10366900 7 18341321305759008425 10759866 29 18410291363798670584 10863032 1 18335976480783290900 11640471 11 13757776085038495939 12403260 363 17981022151817739805 12422481 6 17908949199266503178 12633257 1 18200873946961266259 12788726 201 16814915681822709630 128993 33 17702647999111904960 13583140 156 18268968977943073603 14223421 5 18412259532419410375 14289901 80 18260822691987351681 14341114 328 18334575797327227832 14787075 74 17680984411677605030 15163728 17 17969246537013916484 17809404 112 15213284323285460003 17974551 9 17681837297988761513 20600515 1 17256824295228736886 21756936 100 18193829573878890160 23419403 2 17764921013990396094 23559900 14 18189879972611978634 23566358 27 18261390005854619826 238 59 17485611958863717781 2637199 183 17703515484032756908 3380486 77 17474666148841443002 3797600 57 18130222791039927138 392239 28 18046348805609713211 6287921 2 18041000618133402142 6442390 28 18191021412211619466 7097593 13 18119514449702342162 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 541.01 8.2 4.05 1.96 1.85 0.68 -0.37 -3.27 1.66 -0.91 0.53 -0.45 0.55 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1133.46 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 304.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 5 12 11 4 9 13 14 10 8 2 6 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.56 10 0.14 11 0.42 12 0.42 13 0.49 15 -0.29 16 -0.14 17 -0.14 18 -0.29 19 -0.15 2 -0.68 20 -0.15 21 -0.3 22 0.28 23 0.08 24 0.08 25 0.08 26 0.28 27 0.28 28 0.28 3 -0.57 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.36 7 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 17 19 20 23 24 25 rings 6 7 9 12 13 15 16 rings 28 4 4 0 0 0 0 0 1 1