20801164 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 17 16 8 8 8 8 8 8 8 7 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 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 5 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 23 24 24 25 25 26 27 27 27 28 28 29 29 30 31 31 32 33 33 35 36 37 37 38 38 39 39 39 40 40 43 43 43 44 44 44 41 36 41 22 13 35 34 37 34 37 42 42 43 42 17 18 19 14 22 55 23 24 27 30 15 16 45 17 46 47 18 48 49 50 51 52 53 20 21 54 56 57 58 59 60 61 23 25 26 28 26 62 29 30 63 64 32 65 31 66 33 32 34 67 35 68 36 38 39 69 40 70 71 72 73 41 74 44 75 76 77 78 79 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 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 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 37 5 7 39 69 3 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 7.9958 5.5492 2.0464 3.1051 -5.6458 -5.1143 -7.5778 -7.6577 -5.9724 3.3766 1.502 0.186 2.0389 2.5369 3.8412 2.0944 3.7614 2.0727 3.3554 2.6652 4.7829 1.3268 0.211 -0.998 -0.9718 -1.7474 1.2515 -1.4583 -3.0189 2.2253 -3.4923 -2.7222 3.3811 -4.8041 3.8972 5.0699 -6.9887 5.9411 -7.8475 7.0164 6.9261 -6.9665 -7.1501 -8.0227 2.7184 4.1049 4.6562 2.7873 1.1008 3.0501 4.747 1.2597 1.8309 2.8181 0.9226 3.2735 1.6799 2.4921 5.3849 5.2982 4.7719 -1.2636 0.7986 1.7408 -0.8707 -3.5995 -3.0953 3.7727 -6.9969 5.8299 -7.8409 -8.8881 -7.4773 7.8129 -6.1216 -7.1622 -7.6623 -8.0351 -9.0586 -2.6186 -3.1955 0.3726 -3.5657 -1.2985 -3.2727 0.0063 2.1406 0.8408 4.6167 2.032 -1.3885 -3.5956 2.942 2.703 4.3985 3.1999 4.8384 5.0896 4.0669 5.3546 0.7758 -0.0204 -1.8225 0.4436 -0.6859 -2.254 -3.1211 -0.8509 -2.5399 -2.144 -3.2601 -1.8143 -2.3226 -2.5007 -2.2049 -1.3095 -1.1571 -2.2282 -1.1676 -2.2231 0.9813 3.2807 4.4784 2.752 1.6388 3.2325 5.0452 4.5464 2.5394 3.0379 4.3205 5.9085 6.0449 2.3032 3.1776 3.7572 4.525 4.4443 6.044 5.8216 1.4808 -3.1866 -1.8333 -3.999 0.0311 -4.2636 -0.926 -1.6425 -0.4078 -1.8949 -2.2179 -3.2575 -0.4345 3.479 3.0821 5.3699 4.6786 4.2881 -3.8236 -2.2429 3.3421 -0.4755 -0.1211 -1.1829 -0.5779 -1.1222 -2.0066 0.022 1.8499 1.8481 0.4153 2.287 1.5226 2.1285 0.0757 0.6613 -1.3621 -2.2601 -1.8299 2.4266 1.8963 1.2959 1.3687 0.9846 2.3108 1.0508 0.4002 1.2128 0.1493 0.4701 0.8763 -0.4541 -0.1908 -0.9311 -0.6448 -0.7292 0.2124 -1.6638 -2.5444 -1.3073 -1.8231 -1.514 3.3519 1.5294 2.0338 2.6828 2.5689 -0.4335 -0.3735 0.1406 0.6418 -1.423 1.0615 -2.4596 -1.8994 -3.2426 -1.912 -1.1514 -2.8215 1.2693 2.6684 3.1891 1.2956 0.1449 0.276 1.3499 -1.6903 0.045 1.2564 -0.1275 0.1965 -1.684 -1.5012 -2.9006 -2.0349 -0.4375 -1.8139 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013D668C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.8704 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.989 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 18335149717123002580 11062273 29 18269258223085322152 13383665 225 17902795498911509059 14068700 675 18129957685053883178 14747282 540 17542772120186953813 15198563 99 18057339301135366460 15357212 105 18408039624869148201 15721738 15 18054797449085011680 15968369 26 17983015845809051618 16994733 274 17240489061539665391 21716022 299 17987814007014979232 23559900 14 18272927262806033955 23576562 1 18341058436876478201 24771750 20 18267588086028808143 4046055 25 17986128335504503318 4353968 344 17983313539036823350 508180 173 18334582308502624803 6608658 132 18051163353493033614 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 850.21 22.15 8.34 3.13 34.4 12.37 0.31 -2.68 24.67 -7.14 2.67 -4.45 0.77 6.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1798.751 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 481.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 113 86 89 60 118 52 10 102 36 57 131 84 66 72 3 107 96 105 63 108 120 53 35 44 48 73 12 91 112 18 16 106 55 2 94 59 69 50 83 125 119 124 95 11 40 82 14 39 103 93 43 20 90 23 25 116 117 9 32 56 34 87 65 81 5 7 64 80 38 132 122 130 78 104 13 127 26 126 51 68 61 111 110 42 49 45 29 41 101 28 85 24 30 129 19 123 70 109 4 114 77 33 99 31 76 67 54 15 6 22 97 115 98 100 17 92 37 128 21 62 47 58 27 121 75 8 71 79 74 46 88 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.12 10 -0.81 11 -0.73 12 0.05 13 -0.41 14 0.3 17 0.27 18 0.27 19 0.27 2 -0.08 22 0.71 23 -0.24 24 -0.15 25 -0.15 27 0.44 28 -0.15 29 -0.15 3 -0.57 30 0.11 31 0.09 32 -0.15 33 -0.15 34 0.63 35 0.14 36 0.04 37 0.56 38 -0.15 4 -0.02 40 -0.15 41 0.16 42 0.87 43 0.28 5 -0.43 55 0.37 6 -0.57 62 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.43 70 0.15 74 0.15 8 -0.43 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 10 cation 1 11 donor 1 12 cation 1 13 acceptor 1 3 acceptor 1 6 acceptor 3 19 20 21 hydrophobe 5 12 23 24 25 26 rings 5 2 36 38 40 41 rings 5 4 13 30 33 35 rings 6 10 14 15 16 17 18 rings 6 24 26 28 29 31 32 rings 44 1 0 1 0 0 0 0 1 2