60185763 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 9 9 9 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 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 18 18 19 19 19 20 20 21 21 22 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 38 38 39 39 40 40 42 42 43 41 41 41 11 19 17 24 77 12 14 17 13 26 27 16 23 28 11 12 15 44 13 45 46 47 48 49 24 25 50 51 52 53 17 18 20 21 22 54 55 22 29 23 30 32 33 56 57 58 59 60 31 61 62 63 64 65 66 67 68 34 69 35 70 38 39 36 71 37 72 36 73 37 74 75 76 40 41 42 78 43 79 43 80 81 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 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 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 10 11 15 12 44 2 1 11 4 13 10 45 2 1 14 7 25 24 50 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 73 74 75 76 77 78 79 80 81 -5.9709 -6.007 -4.1103 0.294 3.0579 -0.5662 1.3519 -2.6733 3.7035 -0.7609 -0.5405 0.5682 -1.8701 0.7819 -1.5292 3.1242 2.5335 3.2889 0.6961 2.8114 3.9585 1.5917 4.2023 0.3953 1.771 -4.0921 -2.2218 3.8252 3.6042 4.3841 -4.7195 1.1981 4.8488 3.1919 5.0306 1.989 5.2581 -5.3151 -4.6993 -5.8904 -5.3489 -5.2747 -5.8702 -1.3624 0.0164 0.3676 1.1502 -2.3698 -1.7141 -0.1112 -1.6822 -2.5138 -0.973 -0.1776 1.2574 1.245 -0.0609 2.6613 2.1063 1.294 -4.647 -4.2266 -1.1462 -2.7058 -2.4661 4.8244 3.6994 3.0628 4.5494 4.214 0.264 5.0287 3.8098 5.3583 1.6656 5.7618 -0.8039 -4.2436 -6.3595 -5.2591 -6.3178 3.1487 2.026 2.6138 1.0659 -2.5085 -4.618 -2.3048 -0.6416 -0.4646 -0.9617 -0.018 -1.508 0.4747 -3.5935 -0.2754 -0.6302 -1.8741 0.5664 1.9986 0.7779 1.4831 1.4319 0.8088 -3.5954 -4.7097 -0.2775 -1.0865 -1.5052 0.3093 2.8228 -0.2826 1.5948 1.4064 0.4778 3.4347 1.1192 2.7352 0.8661 -1.4587 0.8387 2.137 -1.4862 -0.3375 -1.8183 -0.563 -2.1606 -0.6702 1.0738 1.1821 -3.7799 -0.9743 0.078 0.5834 2.5103 2.7886 -3.781 -2.6532 -4.6999 -4.6538 -5.6864 -1.0318 0.6538 -1.2585 -2.0339 -0.3533 -1.4564 -2.4901 -1.3342 -0.1937 3.3819 2.0977 0.8704 0.1096 4.4672 1.2534 3.229 -4.5754 -2.3641 1.7209 -2.4021 -0.3591 -0.4874 1.3743 0.5023 -0.2296 0.9175 1.4578 -0.6366 1.2406 -1.6925 -1.0217 0.1939 -1.5979 0.77 -0.2544 -2.1616 -0.4548 0.0004 0.2283 0.7715 1.584 -0.6382 1.8518 -1.8343 1.223 -0.5644 1.2893 2.5621 -2.6954 2.6446 -0.5196 -0.0793 3.1917 -2.922 3.965 -1.5992 4.2383 -2.7818 -0.6001 -0.8289 -1.8706 0.1836 -2.0993 -2.6202 -0.6953 0.9579 -2.4571 -1.9843 0.0032 1.5926 -0.8638 -2.9917 -1.8623 -2.5529 1.1866 0.2582 1.8862 1.5096 0.0702 -1.6062 -0.425 1.8666 1.8467 2.616 2.824 3.3406 -3.1364 -2.2419 -3.459 2.4509 0.3962 3.4316 -3.8478 4.7785 -1.5122 5.2664 -3.6089 2.3998 -0.4364 -2.2971 -2.6828 -3.6095 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03965CA300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 126.9057 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10974685 15 18198605796180691555 13726171 33 17969523643402498433 13761468 95 15678279172003787201 14068700 675 17838334086743165410 14114206 34 17416153666264160368 14347329 18 18338238270522108000 144659 39 17168416168548251238 15082195 135 18411691102346520357 16067690 210 18186804660497234981 22393880 68 17703785921265120885 23559900 14 18115308852112120267 4058900 60 18260834812422120558 4112364 45 16805314513743388209 508180 173 17346609607283267704 513532 50 16272203103109169120 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 830.55 13.55 4.33 3.81 16.97 4.08 2.22 -10.2 -9.15 -1.43 0.1 -4.03 -1.38 -1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1800.792 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 3 25 55 50 36 38 40 14 51 28 45 44 46 7 23 34 30 19 53 32 9 26 39 43 27 22 54 16 41 21 17 35 56 48 42 20 47 15 49 5 58 24 13 4 2 18 8 10 12 11 29 6 52 33 31 57 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.14 39 -0.15 4 -0.56 40 -0.15 41 1.16 42 -0.15 43 -0.15 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 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 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 32 34 36 rings 6 21 23 30 33 35 37 rings 6 31 38 39 40 42 43 rings 43 3 3 0 0 0 0 0 1 1