90192 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 15 15 15 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 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 35 36 37 4 5 8 6 9 10 7 11 12 6 38 39 7 40 41 42 43 44 45 13 14 15 19 16 20 17 21 18 22 23 46 24 47 26 48 27 49 28 50 29 51 30 52 31 53 32 54 33 55 25 56 25 57 58 34 59 35 60 36 61 37 62 34 63 35 64 36 65 37 66 67 68 69 70 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 0.0766 -4.0797 4.1964 -1.3411 1.4509 -2.6722 2.8093 -0.0063 -5.4816 -3.9306 3.8603 5.6529 0.1168 -0.1926 -5.5557 -4.0707 3.893 5.592 -6.4824 -3.6767 3.5706 6.8271 0.0533 -0.2561 -0.1331 -6.6306 -3.9568 3.6361 6.7052 -7.5573 -3.5627 3.3138 7.9402 -7.6314 -3.7028 3.3465 7.8793 -1.1836 -1.3362 1.3721 1.3392 -2.6745 -2.796 2.9168 2.8655 0.2356 -0.2915 -4.8107 -4.269 4.1166 4.7137 -6.4853 -3.573 3.5534 6.9016 0.1426 -0.4019 -0.1842 -6.6919 -4.066 3.6616 6.6602 -8.3406 -3.3669 3.0915 8.8549 -8.4697 -3.6145 3.1472 8.7463 -1.6038 -0.0432 0.048 -0.5416 -0.4683 -1.0851 -1.1057 -1.4762 -0.8901 1.4702 1.4086 -0.7476 -0.2316 -2.6229 -2.283 2.7262 2.7313 -2.0846 -0.1459 1.3672 1.1262 -0.0182 -0.1336 -2.5247 -1.28 -2.9315 3.8789 3.7715 -2.6919 -0.7946 2.5199 2.1665 -0.6256 -2.1872 3.7757 3.4891 -1.9623 0.4846 -0.5031 -0.2618 0.503 -1.2032 -2.0918 -2.0014 -1.4372 0.6894 -3.6026 -2.8976 2.8291 2.9737 -2.7049 0.94 0.4077 0.1119 1.0237 0.8362 -3.4171 -1.2034 -4.0157 4.8569 4.8014 -3.7342 -0.2155 2.4397 1.9471 -0.0582 -2.6922 4.6733 4.299 -2.4358 1.1518 1.7343 1.7289 1.6907 1.5831 1.1832 1.3127 -0.6671 0.9407 0.7148 0.5617 0.9687 -1.285 -1.4394 0.9575 1.3053 1.0036 0.5753 0.3158 -0.653 -0.7733 0.7809 -2.6749 -2.8294 -3.447 0.3494 0.5282 0.1105 -0.0058 -0.2922 -1.4301 -1.6664 0.1997 -0.2755 -0.8396 -1.2245 -0.1935 1.339 2.787 2.659 1.0967 0.0957 1.599 1.9376 0.2705 -0.7231 -0.9783 1.4536 2.3695 2.0397 0.7157 0.3036 -1.1516 -1.1611 1.0831 -3.1557 -3.4309 -4.5291 0.3671 0.9877 0.4543 -0.3081 -0.7725 -2.4954 -2.7066 0.0547 -0.7463 -1.4447 -1.9201 -0.6447 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001605000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.1564 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11991303 11 17774715476028447823 12107698 1 18407478864240635600 12128747 34 18186524280836547728 14068700 675 17822286929531481063 15336146 87 17967252000855379300 15406563 5 18337100246033449537 15444296 7 18131066074130938774 15849732 13 18202002106311037210 15911013 46 17821730541544745106 25223398 141 17988916760836349667 4112364 45 17560230466507977680 4918855 1 16515981276611953660 6086070 43 17968082080626247984 6523845 18 16845563219479035875 77296 10 18187367687833362235 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 772.99 21.06 4.58 2.34 3.88 4.15 -1.82 -9.86 5.37 -1.5 -0.99 -0.08 -0.69 -0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1600.383 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 436.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 36 48 63 69 31 1 23 71 28 38 57 43 13 6 65 11 77 74 17 41 19 29 87 52 10 83 56 27 54 14 49 76 79 24 47 67 78 5 81 46 25 39 68 7 86 37 53 58 45 26 50 3 42 8 9 59 12 62 22 30 40 72 33 61 35 75 16 44 18 73 32 84 21 85 80 66 51 64 4 70 82 15 60 34 20 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 62 1 -0.35 10 0.01 11 0.01 12 0.01 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.2 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.2 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 0.17 46 0.15 47 0.15 48 0.15 49 0.15 5 0.17 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.17 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.17 70 0.15 8 0.01 9 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 6 10 16 20 27 31 35 rings 6 11 17 21 28 32 36 rings 6 12 18 22 29 33 37 rings 6 8 13 14 23 24 25 rings 6 9 15 19 26 30 34 rings 37 0 0 0 0 0 0 0 1 1