60190264 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 73 74 75 76 77 78 79 80 81 82 8 8 8 8 7 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 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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 16 16 17 17 17 18 18 19 19 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 35 36 37 37 38 38 39 39 40 41 41 41 9 17 15 22 75 36 41 10 12 15 11 24 25 14 21 26 9 10 13 42 11 43 44 45 46 47 22 23 48 49 50 51 15 16 18 19 20 52 53 20 27 21 28 29 30 54 55 56 57 58 31 59 60 61 62 63 64 65 66 32 67 33 68 34 69 35 70 36 37 34 71 35 72 73 74 38 39 76 40 77 40 78 79 80 81 82 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 2 1 1 1 1 1 1 2 1 2 2 2 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 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 8 9 10 13 42 1 1 9 1 8 11 43 1 1 12 5 22 23 48 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 71 72 73 74 75 76 77 78 79 80 81 82 -0.4182 3.6907 5.5694 -4.1154 2.4417 -2.3532 0.5801 1.3384 0.0063 1.227 -1.1447 3.5674 1.8565 1.4882 2.6234 1.121 -0.1206 1.8451 -0.0247 1.2814 -0.3447 4.7376 3.978 -3.5433 -2.315 0.6213 3.147 -0.8169 2.0497 -1.4244 -3.8921 3.8916 -1.9001 3.3438 -2.1991 -4.1618 -3.9436 -4.483 -4.2648 -4.5346 -4.405 2.0757 0.1934 0.3804 1.0285 -1.311 -0.8826 3.2462 1.8186 2.899 1.273 -0.8261 -0.3396 4.389 5.3561 4.4529 4.6992 3.1121 -3.4249 -4.419 -1.4721 -3.2153 -2.2542 -0.3726 1.3406 0.906 3.5946 -0.597 1.6416 -1.6594 4.8971 -2.5137 3.9204 -3.0451 6.2936 -3.7345 -4.7025 -4.3038 -4.7827 -5.4331 -3.6685 -4.322 0.7506 -1.1404 2.6651 0.4438 0.8116 2.7793 -1.9204 2.181 2.1145 1.5525 2.8618 1.6012 3.6228 -1.3451 -0.5756 -1.7139 0.1438 -1.2944 -2.5666 -0.4167 -2.6651 1.5225 1.1234 3.0002 3.7495 -1.808 -1.788 -3.2744 -0.0597 -3.4203 1.7846 -1.415 -4.0341 -0.5503 -4.1027 0.5637 1.889 -0.5529 0.7723 -0.4486 -0.8411 1.6061 2.5454 0.8639 2.3122 2.3913 3.9065 2.6432 4.0976 3.6546 4.235 -0.6826 0.8461 1.5251 0.6322 0.139 1.8227 1.0821 3.891 3.2015 3.5693 3.659 4.7822 -1.5181 -1.0498 -2.7815 -2.4719 -3.2346 0.6105 -3.4846 -1.8017 -4.5753 -0.2596 -4.6975 2.5874 2.8327 -1.533 0.8532 -1.318 -1.1507 -1.5875 -0.7533 1.132 -1.6594 -1.2629 1.4635 -1.5892 1.1322 -1.8042 0.2117 1.0021 -1.1981 0.3286 -2.0746 0.1422 -0.946 -1.4153 0.3419 2.3875 1.5337 0.2406 2.4859 -1.1132 -1.0964 -3.4615 0.3058 2.23 -3.2502 1.7271 1.1702 3.6089 -1.5851 -0.5112 2.8445 0.7144 3.7845 -0.6437 0.107 -1.9011 -0.6648 -2.673 -2.0549 2.0104 0.7828 1.9932 -1.2446 -1.9638 -0.6472 0.1235 -2.1852 1.1286 -0.184 -0.5523 2.5236 3.2014 -0.0583 -1.2453 -3.4722 -3.9 -4.1319 -0.3261 0.9389 2.9037 2.849 1.8674 -3.6021 -3.5628 -3.6575 1.0088 2.2333 4.3623 -2.6423 2.9811 1.4296 4.6577 -0.978 -0.6186 -2.3978 -0.2558 -3.7554 -2.6569 1.7941 1.6964 3.0987 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966E3800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 136.0031 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.912 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11285246 1 16841107873930270262 11578080 2 16915670391642549482 12156800 1 18197763591848865728 13726171 33 18263386744888586833 15975801 100 17968362563576471981 16114785 44 15323007062580717945 17809404 112 17983269575107015629 17980427 23 17825098212742931264 18603816 31 14826048186730486190 20764821 26 18200031884321130327 24941158 1 15503192575534629330 35225 105 17622692703862920367 469060 322 16885204930018142914 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 805.34 8.88 4.99 3.87 2.41 0.98 0.6 -4.24 -2.42 2.08 0.1 -3.22 0.16 -2.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1736.169 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 444.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 79 53 31 41 80 58 50 36 51 71 22 73 74 66 69 59 21 83 39 56 64 77 67 23 57 40 75 49 61 24 14 76 33 13 32 29 43 70 81 38 52 10 54 2 17 19 37 12 45 16 3 48 65 78 60 68 15 62 63 82 8 26 46 42 25 18 35 55 44 5 4 28 27 7 9 30 6 47 34 11 20 72 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 0.28 5 -0.66 6 -0.81 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings 41 3 3 0 0 0 0 0 1 1