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11 10 19 14 37 2 1 13 3 20 8 38 2 1 24 5 25 28 61 3 1 23 21 27 26 25 64 1 1 28 24 29 30 71 31 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 -8.3026 4.5203 1.3365 5.2953 -1.1453 0.1348 -5.9773 2.8909 4.0301 4.8974 4.8179 4.1679 1.8738 3.3955 2.2962 3.3635 4.4291 2.5921 5.7507 0.6736 1.305 -0.1117 0.4596 -2.1007 -1.7065 -0.8147 1.1207 -3.4281 -3.4853 -4.4466 -5.7984 -6.942 -7.2576 -7.834 2.9868 5.945 5.2127 2.4182 3.4858 2.8182 3.0363 1.9761 1.4318 3.8121 4.1204 2.5359 5.5059 3.9198 4.1757 2.3257 3.206 5.4476 6.7763 5.7689 -0.0267 0.9928 1.563 0.7508 5.2165 0.8189 -2.1371 -1.232 -2.597 -1.3084 1.5614 0.4132 1.9095 -2.8223 -4.4812 -3.1978 -4.2963 -7.0477 -8.5507 -8.3419 -7.0468 0.5451 -0.5036 2.5932 2.5091 0.0408 -0.1674 0.8641 2.9103 0.9135 -0.2514 -1.5558 2.1357 1.9483 -2.1254 3.6327 4.0216 1.3212 -2.4442 -2.6362 1.4915 -3.2133 0.356 -3.4964 -0.9572 -2.3255 -3.0952 -4.3313 -0.529 -0.431 -0.2541 0.1571 -0.1103 1.1226 1.8646 0.6038 0.0767 -1.3245 1.0728 -3.039 -1.4246 4.2986 2.9387 4.2433 3.5908 4.6674 4.6729 1.5127 2.236 0.5414 -1.5156 -3.0372 -2.972 -2.2582 -3.5131 2.3263 1.1367 -4.1713 -2.6488 -1.0448 1.9345 -0.9935 -2.212 -2.9515 -3.3777 -5.2323 -4.6593 -3.7627 -1.1373 -0.6556 0.5757 -0.3913 -0.6415 1.2457 2.7737 2.1633 0.2528 0.8802 2.238 0.2489 0.0186 1.9297 -0.8306 0.3537 -1.0118 -0.4743 -1.312 -0.0931 1.074 -1.5345 -0.867 1.3307 -2.4301 -0.2689 -0.7438 0.2248 -0.5986 0.8532 0.6257 0.4394 -0.136 0.8006 1.6953 -0.1028 -1.6027 0.7345 0.3424 1.0655 -0.9798 -2.1222 -1.0074 -0.4471 -2.3102 1.4455 -2.1371 -2.15 -1.3271 -1.6494 -0.5836 2.2337 0.8687 1.6339 -2.4975 -2.7467 -3.1544 0.2466 0.4157 0.2517 -0.6718 -1.4001 0.0997 -0.7579 -1.0681 -1.3531 1.2882 2.7312 1.5363 -1.1137 -0.2834 1.7307 1.2559 2.4646 2.1973 -2.1076 -1.9948 -1.9239 1.8036 2.0012 -2.6716 -1.7844 -2.8222 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 038644CA00000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 74.9256 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18343022215808929272 10816530 90 18409162186747313683 11456790 92 18041558027521444386 11497681 19 18199183074989635647 12838862 33 18272082821544831968 14117953 113 18342460318749846590 14725015 67 18337388228582173410 14931854 50 18269293317252418838 15183329 4 16988567931234512989 15322687 12 18410858776011998906 15328829 1 17416984850300605627 15351339 4 18341615863169582816 15400415 2 17982452903966088416 15439362 3 18339923839444654400 15484559 13 18341619209118060678 16067689 134 17766297379168115025 18335252 114 18339077086262459798 19315092 285 14260529941460242732 20511986 3 17059769056763498212 20715895 44 18409729582150037722 21033648 29 18187927351693521412 21049683 118 17822285829345218794 21344244 78 17973709287128921898 22121540 332 17751059337822922255 23559900 14 18271250538291852712 24893992 56 18334859403135699363 27425 322 17024316425390926720 3298306 158 18269561696367707342 437795 51 18335991913128767339 4403749 210 17552632965788372256 5109719 28 18336554884572661555 5265222 85 17546178853781095428 552612 73 18336554927638729619 57527452 28 15984824779786814366 58902169 19 17846210021697562711 59682541 52 18272649039493703013 59755656 215 18333730183308001949 70251023 43 17912375234027681990 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 669.23 18.34 5.03 1.77 40.18 0.97 -0.26 -8 -6.88 -7.76 1.42 -0.21 -0.49 2.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1341.99 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 397.8 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 3 211 4 107 137 172 188 117 125 43 81 134 78 135 64 160 98 201 184 36 31 132 157 48 185 82 212 136 186 54 141 176 204 119 114 24 10 38 116 151 155 58 181 91 189 28 124 190 173 199 153 158 111 146 92 129 79 118 5 23 71 179 123 209 72 164 152 44 18 17 200 202 95 88 105 62 121 198 208 149 89 66 144 197 93 70 37 6 180 101 148 214 205 80 191 45 85 174 168 192 203 94 56 170 182 130 19 87 41 30 167 159 59 74 108 46 206 7 165 106 102 60 163 2 140 55 178 166 109 32 138 29 97 15 86 177 196 171 169 150 143 73 207 183 131 21 52 193 84 194 210 133 67 9 100 142 154 65 34 57 90 127 50 49 156 22 110 68 12 27 53 76 42 112 26 69 145 147 120 1 40 162 128 83 35 113 126 195 47 11 63 99 25 139 96 175 61 161 103 8 14 213 104 33 16 75 187 39 13 77 115 20 122 51 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.08 10 0.28 12 0.45 13 0.28 2 -0.68 20 0.06 21 0.14 22 0.66 23 -0.28 24 0.42 25 0.14 26 -0.29 27 0.14 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.2 34 0.18 4 -0.57 5 -0.43 59 0.4 6 -0.57 60 0.4 64 0.15 7 -0.57 71 0.15 72 0.15 8 0.06 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 8 15 16 hydrophobe 5 1 7 31 32 33 rings 34 5 3 2 2 2 0 0 1 4