691912 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 1 2 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 19 19 19 20 20 21 21 22 18 22 9 10 13 7 9 10 10 13 25 11 12 9 13 15 16 23 17 24 16 17 19 18 26 27 28 20 29 30 31 21 32 22 33 34 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 8 9 13 15 18 26 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 30 31 32 33 34 4.3584 -0.351 -1.5334 2.8841 -1.0411 0.636 -2.4421 1.3267 -0.0911 -0.7221 -2.8136 -3.393 1.718 -5.1256 2.2987 -4.1619 -4.7413 3.7426 -6.5673 4.5417 5.8208 5.6564 -2.1217 -3.1506 0.8622 2.0541 -4.4514 -5.4817 -7.2075 -6.8361 -6.7861 4.28 6.7467 6.3274 0.7379 1.8044 -2.6833 -1.6217 -0.4071 -2.0968 -0.036 0.1814 0.6278 -1.7841 1.2146 -0.9362 -1.2401 0.6754 1.1057 1.572 -0.5788 0.832 1.0571 0.6604 0.4292 0.4863 1.9185 -1.8863 -3.0852 2.1637 2.5453 -1.2773 0.1785 1.5461 1.7418 0.6896 0.2436 0.3749 -1.1215 0.4303 -0.3675 0.0072 0.015 -0.0468 0.0011 0.0975 0.1784 -0.1267 -0.4736 0.4623 0.0206 -0.0259 0.1084 -0.4869 0.4488 0.053 -0.0408 1.1173 0.5571 -0.8073 -0.9227 0.9247 -0.1201 0.1633 -0.8745 0.8298 -0.1751 0.9007 -0.8673 2.1655 1.0822 -1.6466 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A8EC800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.6341 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17894356583652947081 10411042 1 17547291103559697919 11578080 2 16155373275239519215 11646440 116 18131359630423684481 12011746 2 18344149189188147768 12107183 9 16956168402385632088 12236239 1 17822009839563242928 12390115 104 18200887158207172897 12403259 415 18272088365408692728 12403814 3 17676198087369909815 12592029 89 18261111863819770066 12596602 18 16008754627709389681 12788726 201 17917433060081003048 12838862 33 18339905074321094513 12969540 114 17774993587870892973 13140716 1 18196085771148178208 13533116 47 17917713444816495358 13685833 64 9727628423756967693 14790565 3 18340492170707144161 15099037 51 18341333370090248556 15196674 1 18410573955440400291 1601671 61 18407759231290246636 19784866 170 18261112963278532883 19784866 9 18260825990738441450 200 152 10953455241349997469 20602899 9 15769779078015280479 20645477 56 18411135857078637181 21033648 29 18271796956146434824 21150785 3 16773789308347435541 21236236 1 18270397317042410471 21267235 1 18337962280218835771 21279426 13 18198346160933222844 21421861 104 17822839885001235290 2215653 11 17775014483598886212 22182313 1 18127998423172214855 23198884 109 16200434663412352217 23402539 116 18272645779122804597 23559900 14 18130508626331524688 23569914 152 16477691646851918237 23569943 247 16986615069333924246 25147074 1 18338496600068598071 293599 30 18412263938839415663 3004659 81 18334579015280897934 335352 9 18412262848598276284 34934 24 18412821404388969666 3545911 37 18409730651491392841 3759504 43 18040719202996492659 4072396 5 18410564072978894522 495365 180 17274812580833118810 5104073 3 18189622644706070633 5385378 56 18340211778199277379 542803 24 17603303769325813892 5486654 2 18412829088006237021 59755656 215 18342182125017308838 59755656 520 17313101973226391530 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 419.31 13.74 1.96 0.8 0.07 1.06 0 -5.6 0.02 0.81 -0.15 -0.57 -0.11 0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 928.505 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 223.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.28 10 0.69 11 -0.15 12 -0.15 13 0.62 14 -0.14 15 -0.11 16 -0.15 17 -0.15 18 0.09 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.01 23 0.15 24 0.15 25 0.37 26 0.15 27 0.15 28 0.15 3 -0.57 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 1 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 0 1 0 1 3