54735757 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 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 14 14 15 16 17 17 19 19 20 20 16 21 10 29 12 13 18 12 18 24 13 18 25 10 12 13 14 15 16 17 15 22 23 19 20 26 21 27 21 28 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 14 10 22 15 11 23 3 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 -3.2168 -6.624 1.2266 3.7364 1.1734 5.7757 4.7388 3.4754 2.3386 1.2086 -2.6015 3.6415 2.2423 -0.1057 -1.2733 -3.5417 -2.9057 4.7369 -4.7858 -4.1498 -5.0899 -0.3137 -1.2958 5.6515 3.4565 -2.1906 -5.5209 -4.3734 2.1296 -2.1348 1.6252 -2.3378 -2.1942 1.7328 1.806 -0.1856 1.7503 -0.3024 -0.9954 -0.4014 -1.0043 1.1399 -0.3889 -1.0277 -0.8302 0.6535 1.1687 -0.2042 1.2797 0.8508 0.6266 -2.0853 -0.6252 2.7383 1.0012 -0.5369 2.0999 -2.6782 -1.7642 0.0122 0.6355 0.533 -0.3464 -0.4897 0.0186 -0.4145 0.1121 0.31 0.2606 0.2466 -0.2332 0.1989 0.3847 -0.6765 1.1213 -0.3083 -0.753 1.0446 0.1074 -0.0665 0.6364 0.1002 -0.6524 1.8633 -1.4829 1.7219 0.6941 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0343338D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 71.1448 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.637 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17758111498114846778 10595046 47 18340764940001267759 11471102 20 18334294284360170290 12107183 9 17764874597729644027 12236239 1 18341891875264046011 12616971 3 18335128770066540650 12788726 201 17489312932657136017 13167372 99 18266460915096391889 13167823 11 18343299292538447575 14528608 73 18342457066858002052 15081414 286 18113621179357758316 15196674 1 18408606971808153915 17834072 33 18343299296769747430 17870717 6 15985106327777357717 18335252 114 18337379432732153845 200 152 18343861126306423123 20157964 124 18335985268755818491 20511986 3 18342442747162945033 20612939 158 18335985289887971386 20645477 70 18334574616554314146 21033648 29 16588015789079031111 22393880 68 17988359385571234100 23402539 116 18272088339923699316 23402655 69 18413387656955742990 23557571 272 15769786731804952025 23559900 14 17274814796455943273 268830 7 18114452405473340698 29717793 49 17917433086188091662 300161 21 18272649056209140544 3004659 81 17988081076392161230 335352 9 18335425660719814574 3472631 163 18343867714754808469 34797466 226 16415478306781611280 3545911 37 18408608088831940801 4073 2 17822581593714584907 474 4 18260550056032087603 5104073 3 18186800304967081963 542803 24 18409165506835901235 543358 83 18410012130931875898 57724786 102 17385734637325241485 59755656 520 17822009822299309539 633830 44 18259982677894070251 8272917 22 18409731725238797030 9971528 1 18340203003913251426 9981440 41 17547279468556123161 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 402.47 14.01 2.22 1.01 2.14 0.45 -0.13 -6.66 -1.63 -0.5 -0.3 0.72 0.28 -2.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 850.604 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 225.5 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 2 3 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.18 10 0.08 11 0.03 12 0.62 13 0.62 14 -0.15 15 -0.18 16 0.18 17 -0.15 18 0.69 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 0.15 23 0.15 24 0.37 25 0.37 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 4 -0.57 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 11 16 17 19 20 21 rings 6 7 8 9 12 13 18 rings 21 0 0 0 1 0 1 0 1 15