51743390 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 62 63 64 65 66 67 68 69 70 71 72 8 8 8 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 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 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 16 17 17 18 19 19 20 20 20 21 21 22 22 22 23 23 24 25 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 31 32 32 32 9 18 31 15 8 9 12 15 22 49 7 9 10 33 11 34 35 13 15 36 16 37 38 14 39 40 18 41 42 17 19 20 43 44 45 46 47 21 25 27 24 48 50 51 52 23 55 26 53 54 24 29 56 57 58 59 28 60 61 30 62 32 63 64 65 66 67 31 68 69 70 71 72 2 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 2 1 1 1 1 1 1 1 1 1 2 2 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 2 1 1 1 1 1 6 7 9 10 33 1 1 8 4 15 13 36 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 -0.3073 -1.9898 -0.49 -0.6824 1.4916 -2.3295 -2.9389 0.5237 -1.0142 -2.1383 -3.3131 -1.516 1.7766 -3.9468 0.4225 -1.1674 2.3822 -2.5068 2.3276 -4.355 3.5389 1.6594 4.0898 3.4842 1.8105 2.4623 -3.8808 3.8803 5.326 -4.2304 -3.0451 4.6759 -3.0707 -2.2457 -3.8402 0.5508 -3.1062 -1.752 -2.428 -4.0162 -0.8903 -2.043 -3.2389 -4.831 -0.1779 -1.0382 -1.5379 1.8994 2.1953 -5.0885 -4.8046 -3.4882 0.6711 2.162 4.0131 3.9039 1.6371 2.503 0.8895 2.5124 1.9407 -4.549 3.8586 4.4004 5.0641 5.9817 5.9034 -5.222 -2.7953 4.7575 5.6879 4.2009 -0.687 1.2032 1.7739 -0.694 2.2479 -1.7678 -1.3377 0.0469 -1.0122 -3.2974 0.1471 -1.0769 -0.6705 0.4691 1.4404 -3.8131 -1.6294 -0.0066 -0.3613 1.9309 -2.2786 3.6018 -1.9695 -1.0109 -1.9771 3.6674 0.0208 3.114 -2.6642 1.3314 2.0117 3.2475 -1.4846 -1.5606 -1.9373 0.2283 -3.7972 -3.5867 0.7763 0.3955 -1.2688 -2.0131 0.2417 -0.1596 -3.357 -4.8941 -3.6487 0.3802 1.8864 2.1821 2.1391 2.5883 4.0477 4.1658 -3.0293 -0.7608 -1.0922 -2.6074 -2.5534 4.7121 3.1072 -0.7998 2.0622 3.6599 -3.5926 -2.9041 -2.0332 1.7306 3.0216 4.2956 2.8539 2.688 1.5454 -2.5706 0.2723 -0.7362 -0.843 0.8352 2.1885 -1.0898 0.5849 0.7605 2.2843 -1.8742 -0.644 3.6392 -0.4811 1.8169 -1.4561 -2.2303 0.5996 3.7301 -1.0247 -0.3663 0.2189 1.0311 -2.7913 0.9286 -2.291 0.7699 0.6808 -2.6948 -2.8517 2.0591 0.0847 3.0086 2.3715 -2.1702 0.8839 -0.2223 2.1436 1.4801 -2.7506 -1.6847 4.4446 3.7964 1.7228 1.6948 2.8322 1.2666 -1.4802 2.9573 4.706 3.608 -0.2097 -1.1591 -1.6527 2.0019 -3.4096 -3.362 -2.673 1.2582 1.7144 -2.0722 0.4731 -0.0262 1.198 -0.1632 1.3651 -2.8513 -3.1422 2.3642 1.9221 2.8713 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03158A9E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.239 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 17690871976740383393 10906281 52 18340765928091412804 11578080 2 17749398082679602996 12160290 23 17403752051576803420 12549972 3 17894903018913718392 12608794 3 18271807852636297681 12633257 1 18193023489662932443 12714826 92 17604165739097487159 12788726 201 17831277425500165362 13149001 5 18187352208238159380 133893 2 18201153347284156444 15775530 1 18187926247918406284 17974551 9 18121535506856165019 17980427 23 17846499206050508362 20600515 1 18118131273228361804 23419403 2 18333737922211666372 23559900 14 18195779961298146846 244849 19 18114173151020978936 3493558 16 16555894643326539529 9981440 41 17691088919342788629 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.97 8.95 4.62 3.83 2.98 2.04 0.5 1.48 3.58 4.8 1.8 -6.72 1.09 1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1288.214 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364.8 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 25 22 46 24 48 47 43 41 58 51 39 18 55 37 26 6 14 3 31 29 13 53 45 2 59 12 32 28 30 38 34 27 7 44 19 20 16 5 9 50 49 23 33 40 42 52 11 56 4 8 54 36 10 35 21 57 17 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 12 0.48 13 -0.14 15 0.57 17 -0.14 18 -0.04 19 -0.15 2 -0.28 21 -0.15 22 0.3 23 -0.14 24 -0.15 25 0.14 27 -0.15 29 0.14 3 -0.57 30 -0.15 31 -0.01 4 -0.66 48 0.15 49 0.37 5 -0.73 55 0.15 56 0.15 6 0.06 62 0.15 68 0.15 69 0.15 8 0.5 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 32 hydrophobe 1 5 donor 5 2 18 27 30 31 rings 5 6 7 10 11 14 hydrophobe 6 13 17 19 21 23 24 rings 32 2 2 0 0 0 0 0 1 2