68874735 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 8 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 13 6 8 10 13 15 35 12 17 24 7 25 26 9 27 28 11 29 30 11 12 13 31 32 33 14 16 34 19 20 18 36 18 37 38 21 24 22 39 23 40 23 41 42 2 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 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 -1.4498 0.6549 -2.9021 5.7233 -5.2377 0.957 2.3117 1.6492 3.4017 -0.6956 3.0747 4.8118 -1.705 5.1262 -4.0831 6.462 7.0116 7.4289 -5.2146 -4.101 -6.3641 -5.2505 -6.382 -5.2273 0.1973 0.9742 2.1944 2.5881 1.5409 1.4761 -0.8902 -0.8376 3.8395 4.3829 -2.9465 6.7499 7.7264 8.4761 -3.2741 -7.255 -5.2661 -7.2769 1.0411 -0.6595 -0.499 -0.8768 -2.7732 -0.2357 0.4877 -1.6349 -0.2642 -1.2093 -1.2443 0.1137 -0.0744 1.4178 0.2566 1.7248 -0.5406 0.7326 -0.304 1.5877 0.4663 2.3582 1.7975 -1.668 0.4585 -1.0966 1.4802 0.6336 -1.7438 -2.6221 -1.9398 -1.7193 -1.8057 2.2026 -1.465 2.7359 -1.3498 0.9494 2.1019 0.045 3.3949 2.3975 1.2975 0.7679 0.2824 -0.0408 -1.2933 -0.6025 -0.6373 1.2409 0.0925 0.8643 0.9557 -0.1665 0.8555 -0.5136 0.0903 -0.7472 -0.2753 -0.6279 -0.5021 0.5068 -0.6779 0.3309 -0.2614 -0.9391 -0.9813 -1.2849 -0.183 -1.6889 2.3268 0.7924 0.0699 1.8261 1.4859 -0.5996 -0.0317 -1.0193 -0.1687 -0.8046 0.9733 -1.1377 0.6548 -0.3982 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041AF1EF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.2052 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13623538960791997102 10066227 49 17417540095125175326 10087517 78 18187082819658810829 10595046 47 18409444774257664891 11089746 13 18333733533298187704 11315181 36 17917996087813047865 11719270 70 17632294528529406462 11991303 11 16988556957059835900 12091667 2 18407763646785425099 12166972 35 18341896341698315848 12236239 1 18410009935902939782 12821665 9 18337110180688372677 13533116 47 16515957070054902288 13631057 29 18342453794721215599 13668630 136 13973956606762579181 13673619 4 14189575230224981986 13690498 29 18201429346805468367 13782708 43 14979956952180841988 13862211 1 12823300070465494060 13968360 50 17632580401568394190 14528608 73 18409165523915491768 15183329 4 18411699863784157920 15348495 7 13479430395408311028 15461852 350 18272096032705765084 1577012 14 18334010584163346978 17780758 139 8646772192842690375 18681886 176 18201712994280866826 19427546 20 18410852184102219903 20281389 69 17458344113375505916 20511986 3 18260817173487223453 21033648 144 17385436610172383763 21150785 3 18342457053719996543 21298829 104 18114185194352610853 21585481 151 8430328943780561520 23035841 295 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2012.11.26 254.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 157 162 59 26 176 200 91 126 163 190 145 57 168 74 165 199 58 84 82 173 181 11 201 187 25 154 79 60 136 121 8 133 78 141 169 153 56 63 9 80 130 117 52 156 88 124 65 7 132 66 71 38 131 76 20 3 83 171 100 17 144 89 81 41 152 175 128 177 185 44 195 143 15 19 21 43 33 102 111 113 87 127 107 14 42 72 93 161 86 115 36 23 178 183 73 116 30 40 103 106 34 77 31 29 108 146 70 37 46 138 95 105 198 160 196 18 140 129 184 164 172 203 125 27 13 54 188 182 5 39 135 96 104 149 109 28 192 51 158 137 186 118 22 120 119 202 150 4 114 170 35 155 92 134 68 90 45 122 12 197 180 32 110 179 204 123 50 24 193 53 94 151 99 148 97 189 64 10 2 147 174 69 101 191 98 85 6 167 49 61 139 166 47 159 142 48 194 16 55 112 62 75 67 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.33 11 -0.29 12 0.34 13 0.57 14 -0.15 15 0.12 16 -0.15 17 0.16 18 -0.15 19 0.07 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.48 3 -0.55 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 5 -0.56 6 0.27 7 0.14 8 0.41 9 -0.17 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 cation 1 3 donor 1 4 acceptor 1 5 acceptor 6 15 19 20 21 22 23 rings 6 2 6 7 8 9 11 rings 6 4 12 14 16 17 18 rings 24 0 0 0 0 0 0 0 1 3