56593038 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 8 8 7 7 7 7 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 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 15 15 16 16 17 17 18 18 19 9 10 11 7 8 11 5 6 11 12 14 9 20 21 10 22 23 24 25 26 27 13 14 15 16 28 17 29 18 30 19 31 19 32 33 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 -5.3246 -1.4937 -2.8597 -0.5283 0.704 -0.5611 -4.1053 -3.0467 -5.1431 -4.105 -1.6536 1.5004 2.9274 0.7341 3.752 3.4891 5.1384 4.8755 5.7001 -3.9335 -4.4459 -3.3996 -2.1217 -6.1078 -4.8477 -3.7799 -4.3147 1.0296 3.3431 2.872 5.7808 5.3132 6.7795 -0.8883 2.2324 0.4584 0.2531 0.8133 -1.0788 1.1328 -0.6172 0.1057 -1.5901 1.0786 -0.2511 -0.1445 -1.397 -1.036 0.8494 -0.9335 0.9521 0.0606 1.8644 1.6717 -0.1253 -1.1271 0.5939 -0.3867 -2.111 -2.3431 -2.4264 -1.8154 1.5537 -1.6263 1.7249 0.1405 0.3396 -0.5757 0.1192 -0.1427 -0.0229 -0.3962 -0.2383 1.104 -0.6739 0.6073 -0.1955 -0.1373 -0.0188 -0.3636 -0.7053 0.7823 -0.5905 0.8972 0.2108 -1.0344 0.6537 2.0197 1.3721 -0.8428 -1.6081 -0.3008 1.3731 -0.5049 -1.3435 1.3351 -1.1262 1.5223 0.3003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035F8A8E00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 51.5213 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.581 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18339631344277961288 10366900 7 18114185228743296312 11045977 3 18412824715608061201 11287383 113 18342175579112375632 11315181 36 18040720272453638753 12107183 9 17102822341566983088 12236239 1 16225765216071051954 12403259 415 18272364265897842880 12596602 18 17385723630014806920 12730499 353 18060140955737429214 13081056 2 18344143679325349184 13214271 11 18411416207338392997 13533116 47 15698006198308833494 13675066 3 18413108381292334206 13862211 1 18411132541380059823 14123238 8 15339119039395620646 1420 363 18412547612855342575 15788980 27 17095527292190432741 15880784 105 17775284993181529595 17834072 33 17131827689950786014 17844677 252 17989212529417222688 18222031 100 17458347433743668812 18785283 64 18055905735499915072 19489759 90 17749105586953576809 200 152 17917990564495511401 20645477 56 18201709691941704304 20645477 70 17703794661692640126 21033648 29 18130208398567796696 21079973 296 18335423478037482579 21267235 1 18334304188602455107 21682296 61 17916596315037907166 22854114 59 18272933821125427762 2297311 6 18409740542779905340 23402539 116 17894908529572783567 23536379 177 13614528454544215950 23557571 272 18261959535481648197 23559900 14 18334010596826598808 29717793 49 15430033228507997986 300161 21 15357697509082293584 351380 180 18407758144642097096 474229 33 18412262843649551318 5104073 3 18269556052828011074 5283173 99 18042114380726871981 542803 24 15213020435898950782 59755656 215 18334859381317893438 69090 78 18060133245838492974 7495541 125 18272650160580153736 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 359.35 13.24 1.54 0.88 1.43 0.17 0.1 -1.11 0.83 -0.63 -0.09 0 -0.03 1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 773.421 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 197.3 Conformer RMSD 7 2012.01.18 0.6 Diverse Conformer ID List 6 2012.01.18 2 13 12 35 17 19 10 27 8 5 34 21 22 9 18 11 15 7 3 16 33 36 32 28 30 31 4 29 6 23 14 20 24 25 26 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.56 10 0.28 11 0.64 12 0.23 13 0.05 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 28 0.15 29 0.15 3 -0.66 30 0.15 31 0.15 32 0.15 33 0.15 4 0.83 5 -0.71 6 -0.71 7 0.3 8 0.3 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 6 acceptor 5 4 5 6 12 14 rings 6 1 3 7 8 9 10 rings 6 13 15 16 17 18 19 rings 19 0 0 0 0 0 0 0 1 1