1909759 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 8 8 8 8 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 11 11 12 12 14 14 14 15 15 16 17 18 18 19 19 19 20 20 21 22 9 10 21 22 13 7 9 10 10 13 26 11 12 9 13 15 16 23 17 24 16 17 19 18 25 27 28 20 21 29 30 31 22 32 33 34 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 8 9 13 15 25 18 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 34 -0.3433 -1.5709 5.7501 2.8573 -1.0557 0.6046 -2.4531 1.3178 -0.0954 -0.7505 -2.8129 -3.4119 1.695 -5.1295 2.2989 -4.1576 -4.7566 3.7197 -6.5673 4.5876 4.4449 5.8286 -2.1147 -3.1782 2.0354 0.8209 -4.438 -5.5032 -7.2154 -6.832 -6.7796 4.3628 4.2179 6.8152 1.7876 -2.6881 0.5362 -1.6702 -0.4169 -2.123 -0.032 0.1482 0.6086 -1.7969 1.2222 -0.9228 -1.2771 0.7054 1.0628 1.5925 -0.5524 0.8339 1.1005 0.6504 0.7606 0.4705 1.9194 -1.8752 2.1175 -3.1136 2.5686 -1.2436 0.2288 1.5853 1.7933 0.6449 0.8381 0.2937 0.4268 -0.3704 -0.7946 -0.001 0.0119 -0.0523 -0.0002 0.0915 0.1743 -0.1305 -0.4741 0.4622 0.0139 -0.0235 0.1015 -0.4858 0.4506 0.0475 -0.0363 1.1257 -1.0979 0.5606 -0.924 0.9244 0.159 -0.1262 -0.8729 0.8327 -0.1774 0.9086 -0.8577 2.1828 -2.1516 0.9636 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001D23FF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 77.1132 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17894356583658234833 10411042 1 17547009628498597687 11578080 2 16155373283866377063 11646440 116 18131359634723933025 12011746 2 18272091595144958073 12107183 9 16956168402364546072 12236239 1 17822009839557981160 12390115 104 18200887158222997153 12403259 415 18200312246336893480 12403814 3 17676198091675420135 12592029 89 18261111863809227050 12596602 18 16081092601528466825 12788726 201 17845938420275652465 12838862 33 18339905074315826257 12969540 114 17775556537813777765 13140716 1 18196085771148178208 13533116 47 17845937325776364086 13685833 64 9727628419467288133 14790565 3 18340773645710241569 15099037 51 18413109489151478828 15196674 1 18410573955472055291 1601671 61 18407759235574670940 19784866 170 18260831492528243739 19784866 9 18260825995043951746 200 152 11097851900128721717 20602899 9 15698002959017353735 20645477 56 18411135857078637181 21033648 29 18271796964757448928 21150785 3 16702013189286231237 21236236 1 18270397317047672223 21267235 1 18337962284513809563 21279426 13 18198628735395232980 21421861 104 17822839885006503546 22182313 1 18127998427440801895 23198884 109 16200434663417646449 23402539 116 18272364304146100437 23559900 14 18130509730138139240 23569914 152 16477974221224244581 25147074 1 18338497699574938111 293599 30 18412545405511021827 3004659 81 18334579010970125854 335352 9 18411981373632115140 34934 24 18412539924996004898 3545911 37 18410012126420630725 3759504 43 18040719203007029171 4072396 5 18410564072978868538 4340502 62 18412262826490358934 495365 180 17274813680344727050 5104073 3 18189622649001031433 5385378 56 18340211773962299883 542803 24 17603585244302537540 5486654 2 18412829088043179773 59755656 215 18341900650056422430 59755656 520 17312820498265479146 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 419.31 13.66 1.98 0.81 0.21 1.1 0 -5.86 0.19 0.8 -0.17 -0.59 -0.12 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 928.362 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 224.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.57 10 0.69 11 -0.15 12 -0.15 13 0.62 14 -0.14 15 -0.1 16 -0.15 17 -0.15 18 -0.05 19 0.14 2 -0.57 20 -0.15 21 -0.01 22 -0.01 23 0.15 24 0.15 25 0.15 26 0.37 27 0.15 28 0.15 3 -0.28 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.12 8 0.03 9 0.62 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 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 3 18 20 21 22 rings 6 5 6 8 9 10 13 rings 6 7 11 12 14 16 17 rings 22 0 0 0 1 1 0 0 1 3