1924840 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 8 8 8 7 7 7 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 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 11 11 11 12 12 14 14 16 16 17 17 18 18 19 19 20 21 22 22 10 13 15 8 8 10 11 13 13 15 26 19 10 12 15 18 23 24 14 25 16 17 20 27 21 28 22 29 20 21 30 31 32 33 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 9 10 15 12 25 14 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 2.5841 4.1037 -0.4092 -6.2039 -6.0596 3.3911 1.8643 -5.5404 1.0032 2.3802 4.7615 -0.0323 3.1945 -1.4333 0.723 -2.2038 -2.0466 5.2983 -4.1597 -3.5601 -3.4029 5.7478 5.3878 4.789 0.1487 1.715 -1.7526 -1.4716 5.3417 -4.1186 -3.836 6.1351 5.737 -1.8879 2.4187 1.6351 0.4898 -0.0455 0.2395 1.9752 0.0992 -0.2044 -0.7195 -0.2216 -1.0443 1.5949 -0.7549 1.2003 -0.316 -0.9058 -0.7306 -0.1874 -0.0338 -0.6235 -1.9774 0.609 -0.9915 -2.0823 2.9492 -0.1901 -1.2444 -0.0382 0.3039 -0.7545 -2.2856 -2.7078 0.8265 -0.1583 -0.2843 0.7526 -1.3715 0.3112 -0.2114 -0.2383 0.2772 0.5006 0.5106 0.4207 -0.028 0.2545 -0.0966 1.3404 -0.9973 -0.7858 -0.0723 1.1777 -1.1598 -0.9685 0.8545 1.2904 0.6953 -0.4608 2.3222 -1.8564 -1.623 2.047 -2.1481 -1.9335 -0.1671 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001D5EE800000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 61.3996 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.829 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 18270112410339942398 11089746 13 18059852891479065929 11471102 20 18334856155907704192 11796584 16 16486975115783005590 12011746 2 18260552199447822850 12166972 35 17918273160226877169 12236239 1 17989204854505486083 12403259 415 17676199178555392477 12730499 353 17894633651386700323 13533116 47 17918274255759710562 15081414 286 18262521510736436604 15183329 4 18131356310334635237 15196674 1 18335702813877834826 15788980 27 17846782918325508331 15848702 151 18059582356316834030 17834072 8 18260550021814767502 1813 80 18200043845931455446 18186145 218 18040712610643329034 18222031 100 18342455916181521170 18335252 114 18342166757751313973 19141452 34 18131911576697266902 19489759 90 15913331282241783923 200 152 18273493472470197240 20612939 158 18410015459515699612 20645477 56 17385437722584464755 20645477 70 18410008866814603918 21033648 29 17385989690185113325 21267235 1 18410300189597475291 21307412 95 18199208238591275414 21641784 216 17531820034759063532 221357 26 18335134267645551396 2215653 11 18260829288988663310 23175994 123 18113904874700464413 23402539 116 16128653038234781665 23557571 272 14620800383883241363 23559900 14 18334295409093125456 2871803 45 18259985951296875088 29717793 49 17989490714369460500 3004659 81 17561368361941810486 335352 9 18407759248981663006 345986 75 18199458870969106770 34797466 226 15697442268353853768 3545911 37 18040437698556027339 5104073 3 18262513830975345313 542803 24 18131070454749537281 59755656 215 18113615651455130031 633830 44 18041836337154392358 8272917 22 18411136917951877279 9971528 1 18272367586218480784 9981440 41 17120274258116568136 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 408.46 13.63 1.78 1.1 5.69 0.64 0.02 -2.06 2.67 -2.88 0.25 0.78 -0.26 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 877.012 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 223.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.57 10 0.62 11 0.44 12 -0.18 13 0.69 14 0.03 15 0.62 16 -0.15 17 -0.15 18 -0.29 19 0.13 2 -0.57 20 -0.15 21 -0.15 22 -0.3 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.52 5 -0.52 6 -0.42 7 -0.49 8 0.91 9 0.03 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 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 donor 6 14 16 17 19 20 21 rings 6 6 7 9 10 13 15 rings 22 0 0 0 1 1 0 0 1 3