60363987 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 9 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 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 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 30 31 31 31 16 17 30 9 11 34 17 23 42 27 30 50 8 9 10 11 14 13 12 32 33 15 17 35 36 19 20 16 37 18 38 18 39 21 40 22 41 24 43 24 44 25 26 45 27 46 28 47 29 29 48 49 31 51 52 53 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 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 0.9828 0.9666 -3.9809 1.4402 -0.3882 -4.6545 2.1697 1.6953 1.9996 2.7422 1.2435 1.6999 2.3131 1.6068 0.7056 1.0709 0.7187 0.6278 3.6287 1.3003 3.9317 1.6031 -1.4956 2.9188 -2.5288 -1.5543 -3.6205 -2.6461 -3.6792 -4.7712 -6.0458 3.4513 3.3322 1.2046 2.2053 1.156 1.9476 0.3601 0.2149 4.4346 0.2691 -0.4291 4.9563 0.8143 3.1545 -2.4254 -0.7946 -2.6926 -4.5239 -5.4142 -6.0901 -6.908 -6.0765 5.5827 -2.2228 1.7594 0.8975 -0.5048 -0.4942 0.8102 2.128 0.0772 0.3218 2.156 0.0402 -1.3027 3.3034 3.3053 4.4605 -1.0388 4.4592 -1.7547 -2.1835 -3.0879 -3.5165 -1.204 -3.9687 -0.5038 -2.5942 -1.194 -3.2844 -2.5844 0.8892 1.2488 1.0673 -0.5877 0.6254 -0.3028 0.9543 3.3224 3.3051 5.3691 -1.082 -1.8499 0.5064 -3.4395 -4.2024 -5.0065 0.5717 -3.2048 -4.3671 -3.1353 -1.0696 2.33 0.9406 0.7477 -1.0687 -2.5515 0.4534 1.6975 -1.6927 0.6139 -0.3972 -0.1458 0.7547 -1.6704 1.1752 -2.7712 1.042 -0.918 1.7652 -0.341 -2.3401 0.9801 0.9403 1.4214 1.2179 1.699 -1.1585 1.5972 -0.5356 -1.2548 -0.009 -0.7281 -0.1052 0.8041 1.5257 -2.0529 -1.5178 2.6423 -3.6814 -3.0362 -1.9491 2.7936 1.4078 0.6565 1.5073 -1.5873 1.1409 1.9939 1.8136 -0.4904 -1.722 -0.8023 0.3008 0.9717 1.6833 0.9277 2.4973 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039914D300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.8464 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.839 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11421498 54 18115039502133742324 12156800 1 17332260697026126398 12293681 4 16825306121896566048 12633257 1 18343301431991031107 12788726 201 18121510059528590410 13135754 10 17544751236331709994 13583140 156 18262507204521776295 13642711 20 17613489670826059936 13965767 371 17846197952459249424 15210252 30 18127440923574386373 16114785 44 17190328125456826746 17921350 177 18412832369630270093 17974551 9 18260551121706703995 20600515 1 18059287665166577835 20764821 26 17836947602775556173 21756936 100 16680896277805762756 238918 7 17409634464217338299 3052486 1 17838913528911307281 35225 105 17191467172226731642 392239 28 17615406300087687323 469060 322 13210555375580928457 550186 83 18196672712593580289 6086070 43 18411128122676130535 7097593 13 18338785788890572195 8509985 295 18341049593364495087 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.01 7.76 6.61 2.33 13.69 6.33 1.11 -3.03 -3.73 -4.1 -1.44 -1.22 -0.7 -2.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1325.621 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 95 33 72 124 49 69 134 94 56 32 38 66 121 76 70 57 65 68 12 98 91 52 62 131 53 132 21 133 89 34 101 3 103 7 83 51 25 73 1 86 43 35 136 123 22 102 48 93 59 28 122 127 115 96 85 108 47 60 117 78 97 90 84 6 19 5 31 80 125 111 24 16 75 112 37 42 61 26 50 126 10 20 100 105 40 87 79 41 64 4 81 14 55 128 13 8 92 104 129 107 135 118 82 18 58 9 63 130 119 106 30 67 88 71 46 27 113 29 17 77 11 120 23 44 99 74 15 39 116 45 109 36 110 54 114 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.19 10 0.18 11 -0.15 12 0.06 13 0.05 14 -0.15 15 -0.15 16 0.19 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 0.12 28 -0.15 29 -0.15 3 -0.57 30 0.57 31 0.06 34 0.27 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.37 6 -0.55 7 -0.18 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 5 4 7 8 9 11 rings 6 13 19 20 21 22 24 rings 6 23 25 26 27 28 29 rings 6 8 11 14 15 16 18 rings 31 0 0 0 0 0 0 0 1 9