53316412 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 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 22 23 24 25 26 26 29 29 29 28 28 28 25 29 27 7 10 13 11 30 10 17 10 11 12 15 14 16 18 19 20 21 31 32 33 17 34 35 23 36 24 37 25 38 26 39 23 24 28 40 41 27 27 42 43 44 45 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 12 9 16 14 20 21 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 34 35 36 37 38 39 40 41 42 43 44 45 -7.7073 -7.4269 -7.5901 6.8847 7.2011 -1.3817 -0.741 -0.4646 0.9825 -0.3698 0.635 2.1692 -2.7885 3.4183 1.4921 1.9554 0.7037 -3.3525 -3.6093 4.5525 3.647 -5.5584 -4.7375 -4.9942 5.8079 4.8868 6.063 -7.0391 7.3618 -1.1939 0.8104 2.1386 1.8776 2.7366 0.5591 -2.7446 -3.1947 4.4627 3.2088 -5.1575 -5.6257 5.0952 6.6026 7.6892 8.2265 0.8055 -1.3502 -0.2344 -1.4043 1.3744 0.485 1.679 -1.7782 0.2373 -0.48 1.5395 -0.5786 0.3166 -0.0972 2.7541 -2.0189 -2.5085 -0.8166 1.2837 -1.0071 1.3374 -0.0152 -0.9825 1.1177 -0.5459 1.8348 0.9246 -0.1925 -1.6795 2.5687 3.6106 2.9027 2.994 -2.7611 -3.5837 -1.5748 2.1706 -2.0831 1.8611 -1.8692 1.8754 2.8736 -2.1915 -0.7652 -2.3443 0.6716 0.6311 -1.228 0.2408 0.3422 -0.0039 -0.0624 -0.0566 -0.0519 -0.0298 -0.0748 -0.0333 0.0029 0.0601 -0.1189 -0.0891 -0.0969 0.5891 -0.5772 0.1053 0.1169 0.0152 0.5952 -0.5711 0.198 0.2097 0.2573 0.0211 -1.0626 0.0979 0.0267 0.7485 -1.1155 -0.1506 -0.1467 1.0725 -1.0488 0.0811 -0.7103 1.0619 -1.0274 -0.0279 -1.6643 -1.5698 -0.9756 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.06.29 032D8B3C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 164.6174 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.708 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261105318896415232 10050765 1 18050849918408541512 10299344 5 17989204854595027015 10835480 77 18262791870886015205 11135926 11 18340477894700297255 11315181 36 18342459253808856153 11578080 2 16445014315987520599 11646440 116 18202566185023264696 11719270 70 18411415098984129482 11963148 33 18261104188830354523 12107698 1 15985385586071019912 12166972 35 18333734623809080572 12236239 1 17775849017240466445 12516196 113 18413669106141823665 12838862 33 18339061770366565481 13402501 40 18334012800455986401 13533116 47 17775566417277801394 13685833 64 18409449184777582241 14170010 4 18409727391284472897 14251764 18 18342739628372021177 14790565 3 18410858754864541136 14849402 71 18271809085277088065 14933364 13 18408886234850495640 14955137 171 18409451418477256148 15131766 46 14403461110817752034 15183329 4 15791732988016150372 15196674 1 18410009957773148744 15419008 47 17531237366421336925 15461852 350 16558740210459920893 15849732 13 18408040723551932278 15927050 60 18260263070582000619 18608769 82 18335985363551554483 18681886 176 18340760537733512713 19611394 137 18041855029316237139 20028762 73 18202001027731369030 21267235 1 18411985732923628548 21521721 280 18272369806125781352 21781051 124 18042143070638949522 21792934 111 18340475708698768720 22224240 67 18341326772978128146 23559900 14 18335979891647213769 23569917 315 18342183245477291718 3004659 81 18113900451369394040 3178227 256 18409739486381299145 335352 9 18410857672764469286 34797466 226 16415202304026122416 350125 39 18410011074233004861 3545911 37 18408040706519775091 4073 2 17968382341547565346 4093350 32 17274830124967427655 4325135 7 18342173358720038727 5104073 3 18189338974911537249 5758199 1 18343866623627172459 59755656 215 18261392230478750447 6138700 20 18336548227278328642 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 548.3 21.25 2.27 0.75 13.02 0.13 0.08 -2.3 0.26 -2.21 0.09 0.24 -0.07 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1218.418 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 295.1 Conformer RMSD 7 2011.06.29 0.8 Diverse Conformer ID List 6 2011.06.29 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.34 10 0.49 11 -0.04 13 0.1 15 0.14 16 -0.15 17 0.02 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.09 26 -0.14 27 0.54 28 1.16 29 0.28 3 -0.34 30 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.15 7 -0.5 8 -0.62 9 0.01 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 4 acceptor 1 5 acceptor 1 7 donor 3 6 8 10 cation 5 6 7 9 10 11 rings 6 13 18 19 22 23 24 rings 6 14 20 21 25 26 27 rings 6 8 9 10 12 16 17 rings 29 0 0 0 1 1 0 0 1 7