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0.7999 0.161 -0.1416 0.5682 0.0973 1.2162 0.2181 -0.1498 0.2625 -0.7106 -2.0469 -2.1572 1.5232 1.4149 -2.0042 -0.5848 1.5427 0.0218 1.1081 1.6378 -0.5503 -0.413 0.4948 -0.1019 1.1651 -0.5104 0.7562 2.2381 1.1508 1.5309 -0.8 0.4131 -1.1781 0.0083 0.5351 1.2646 0.0152 -1.4497 -1.003 0.2673 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0418DBAB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 85.7328 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16558752330461354477 10076449 9 17313103046714702204 10168742 298 16588311557591547218 10299344 5 18335138730638700633 10533779 47 18341902882722258202 11135609 127 12463278250772382386 11211813 74 8358253744761039638 11408170 108 18411705361495790739 11638347 137 18201720652445101138 12013929 2 18335136476187084613 12089408 11 18272090535052881521 13617811 41 15502374509573309814 14040221 8 14490466470476729751 14117953 113 17240202148696248043 14202775 3 18335143133334484363 14216079 64 18410012110042582498 14251764 18 18260829341024246793 14251764 46 18131633404260035345 14344974 52 10231747895580498741 15131766 46 17412172540534525072 15510794 2 18412825768244411359 15840311 113 18114183085971886148 16067689 302 18340487765010124214 1818759 1 18040437693680895746 19301679 30 18130511821729112092 20105231 36 18261109643828521522 2026 5 18264766568169034470 20554085 129 13830128374326378398 20771845 140 16558750084473482542 20812841 46 17418088837373766824 21057603 308 12397171141188949358 21095086 128 18411980282404570423 21130935 74 18271522121790361530 21150785 3 9223236247775679913 21267235 1 18186237329782166628 21362267 20 18271243950093128895 21362267 313 17775012245388350368 22224240 67 18260827142169387315 22899556 105 17973445400802943234 232437 2 18408886256963577267 246663 6 17458061573093931504 249057 3 12612753540706024777 335352 9 17967816080722484168 353859 58 17830734258805998650 4625314 4 18187364376254970501 5470011 282 12757147970375669184 57828716 16 17203333252549431514 6201320 215 17416972734114013441 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 579.85 36.77 2.32 1.02 8.07 1.71 -0.1 21.18 3.17 -7.47 -0.65 0.01 -0.08 1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1211.762 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 326.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 52 58 29 57 40 33 37 56 13 31 48 42 4 25 6 34 35 26 16 49 43 45 18 47 14 30 51 22 38 44 46 20 3 50 39 5 36 19 24 11 41 8 28 15 9 12 54 55 21 27 17 7 32 53 2 23 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.57 10 0.37 11 0.37 12 0.57 13 0.41 14 0.2 15 -0.15 16 -0.14 17 -0.15 18 0.09 19 0.16 2 -0.57 20 -0.15 21 -0.15 22 0.54 23 -0.15 24 -0.15 25 -0.14 26 0.3 28 0.14 29 0.28 3 -0.56 30 0.28 4 -0.66 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 50 0.37 6 -0.62 7 -0.73 8 0.3 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 3 5 6 13 cation 6 16 20 21 23 24 25 rings 6 4 5 8 9 10 11 rings 6 6 13 15 17 18 19 rings 30 0 0 0 0 0 0 0 1 2