54686951 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 8 8 8 7 7 7 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 4 5 5 5 6 6 7 7 8 8 9 9 9 12 12 13 13 14 14 14 16 16 17 18 19 19 20 20 20 21 22 23 23 23 10 32 11 15 7 11 14 15 18 31 18 22 8 12 10 13 10 11 15 16 24 17 25 26 27 28 17 29 30 19 21 33 21 22 23 34 35 36 37 38 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 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 0.6408 0.9261 -1.0955 2.8592 -1.5252 -3.5243 3.4906 2.7228 0.6973 1.2835 1.4994 4.8643 3.3476 3.665 -0.7428 5.4675 4.7091 -2.9387 -3.6366 -5.6636 -5.0249 -4.8751 -7.1466 5.4999 2.8038 4.456 4.0914 3.0624 6.529 5.1744 -1.0687 0.888 -3.2114 -5.5997 -5.3147 -7.6151 -7.5035 -7.4847 1.8762 -2.765 -1.4465 -1.4914 0.1321 1.0615 -0.218 0.8852 -0.4875 0.7164 -1.6794 -0.0406 2.1394 -2.6353 -0.6633 1.2086 2.2993 0.2204 -0.5688 0.3642 -0.4897 1.1116 0.4708 -0.8636 3.0219 -2.8172 -2.4354 -3.5451 1.3258 3.2732 0.7286 2.582 -1.2508 -1.0956 1.797 -0.4869 0.751 1.2257 0.839 -0.2277 1.4734 -0.3593 -0.2206 -1.115 -0.2128 0.1914 0.3227 0.4576 -0.1111 -0.464 0.3344 -0.7835 0.5996 -0.3174 0.0817 -0.2334 0.6666 -0.231 0.6613 -1.0907 -0.2611 -0.7784 0.6611 -0.0492 -1.7716 -0.8576 -0.5149 0.2012 -0.9069 0.2181 1.3846 1.3566 -1.8088 -0.01 -1.2579 0.4557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034274E700000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.176 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.547 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17980201882000588398 10498660 4 17531799144170120989 10595046 47 18273213102064901101 10693767 8 17774167795348285470 11471102 20 18413673504631063122 11595378 159 16009016268421398685 11796584 16 13470688161144165517 12236239 1 17060626581237770755 12403259 415 18187089433812766591 12730499 353 18408890641513406211 12788726 201 16916795037482128499 12838862 33 18270951437049440912 12916748 109 17531247240576996965 13402501 40 18260545645175079829 13533116 47 18130788932153743963 14528608 73 18342736342821961325 14681490 219 18343580725008960697 15081414 286 18409455781858398669 15183329 4 18343305851122196737 15475509 35 13182466491618721756 15961568 22 17531250586298967076 17844677 252 18341055099607520749 18335252 98 18338519742333207035 200 152 17917712375195117249 20157964 124 18412827984036027167 20612939 158 18343024363038862483 20645477 56 18187364354875066395 20645477 70 18271527502888641230 21033648 29 18265889345032824920 21285901 2 18261392204872529540 221357 26 18341047433012016389 22289505 5 18411979135579919132 23402655 69 18343300366453896453 23424782 7 18335706087693090187 23557571 272 17530964653193201165 23559900 14 18337673019052389338 2916195 48 18113896078686563309 29717793 49 17274831228879517556 335352 9 18412830188398709782 34797466 226 18343868797202423247 3545911 37 18408323302504165965 4072396 5 18411407415914826178 4073 2 18187370964909265931 42630746 31 18343019982647000262 4340502 62 17385438830448501458 495365 180 18201711908097402144 5104073 3 17749952142657279113 5281201 14 18338518538745014045 59755656 215 18410015425197997060 59755656 520 17530958120305578091 6025842 7 18343584019069236550 70251023 43 17914907426538800462 8272917 22 18271811207232732574 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 440.78 14.51 2.33 0.93 16.66 0.77 0.03 -5.2 -2.74 -3.48 -0.14 0.51 0.04 1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 965.769 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 237 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 2 6 1 4 3 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.53 10 0.05 11 0.62 12 -0.15 13 -0.15 14 0.3 15 0.62 16 -0.15 17 -0.15 18 0.43 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 0.16 23 0.14 24 0.15 25 0.15 29 0.15 3 -0.57 30 0.15 31 0.37 32 0.45 33 0.15 34 0.15 35 0.15 4 -0.48 5 -0.55 6 -0.62 7 0.12 8 0.03 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 6 4 7 8 9 10 11 rings 6 6 18 19 20 21 22 rings 6 7 8 12 13 16 17 rings 23 0 0 0 0 0 0 0 1 11