5286562 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 26 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 4.3587 -0.3509 -1.5335 2.884 -1.0411 0.6359 -2.4422 1.3266 -0.0911 -0.7222 -2.8136 -3.393 1.7179 -5.1257 2.2987 -4.1619 -4.7412 3.7426 -6.5674 4.5417 5.8209 5.6567 -2.1217 -3.1506 0.862 2.0542 -4.4513 -5.4816 -7.2076 -6.8359 -6.7863 4.2798 6.7467 6.3279 0.7384 1.8043 -2.6834 -1.622 -0.4071 -2.0969 -0.036 0.1812 0.6277 -1.7842 1.2146 -0.936 -1.2404 0.6755 1.1054 1.5721 -0.5786 0.8317 1.0574 0.6601 0.4293 0.4871 1.9183 -1.8861 -3.0853 2.1634 2.5454 -1.277 0.1791 1.5453 1.7432 0.689 0.2438 0.3765 -1.1213 0.4302 -0.3676 0.0072 0.0148 -0.0469 0.0009 0.0974 0.1783 -0.1269 -0.4737 0.4623 0.0205 -0.0259 0.1083 -0.4871 0.4488 0.053 -0.0401 1.1173 0.5574 -0.8069 -0.9229 0.9249 -0.1203 0.1632 -0.8748 0.8302 -0.1754 0.9021 -0.8656 2.1654 1.0825 -1.6461 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050AAA200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.6289 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 16155373275234244463 11646440 116 18131359630423684481 12011746 2 18344148089676519992 12107183 9 16955885827897300144 12236239 1 17822009839568517680 12390115 104 18200887158207172897 12403259 415 18272088365408692728 12403814 3 17676198087375184567 12592029 89 18261111863819770066 12596602 18 16008754627714651449 12788726 201 17917714535057713712 12838862 33 18339905074310525513 12969540 114 17774993587870892973 13140716 1 18196085771148178208 13533116 47 17917713440516259806 13685833 64 9727628423767523685 14790565 3 18340773645689136065 15099037 51 18341333370090248556 15196674 1 18410573955440400291 1601671 61 18407759231290246644 19784866 170 18261112963283801139 19784866 9 18260825990738441450 200 152 11097851900107609693 20602899 9 15769779078015280479 20645477 56 18411135857078637181 21033648 29 18271796956146434824 21150785 3 16773789308347435533 21236236 1 18270397317042410471 21267235 1 18337962280218835771 21279426 13 18198627631593919148 21421861 104 17822839885001235290 2215653 11 17775014483598892700 22182313 1 18127998423172214855 23198884 109 16200434663412352217 23402539 116 18272645779122804597 23559900 14 18130508626331524688 23569914 152 16477691646851918237 23569943 247 16986615069323374742 25147074 1 18338496600068604567 293599 30 18412263938839415663 3004659 81 18334579015280897926 335352 9 18412262848593001532 34934 24 18412821404388969666 3545911 37 18410012126425892489 3759504 43 18040719202996492659 4072396 5 18410564072978894522 495365 180 17274812580833118810 5104073 3 18189622644700795881 5385378 56 18340211778241468907 542803 24 17603303769309989628 5486654 2 18412829088006237021 59755656 215 18342182125017308838 59755656 520 17313101973231659786 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 2019.06.18 928.463 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 223.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 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 1 0 0 1 3