51044478 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 35 8 8 7 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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 22 22 22 21 14 22 15 7 9 23 8 9 11 15 29 8 10 12 14 11 24 13 13 25 26 27 28 16 17 18 19 30 20 31 21 32 21 33 34 35 36 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 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 -8.0563 6.2941 -1.4392 3.4702 4.2917 -1.2208 2.3784 2.9175 4.5888 1.0077 0.1611 2.0523 0.6721 5.9386 -1.9204 -3.3996 -4.1508 -4.0367 -5.5387 -5.4247 -6.1758 7.5903 3.4487 0.6884 2.4396 0.0013 6.6651 5.97 -1.7531 -3.6737 -3.4985 -6.1093 -5.907 7.8133 8.3418 7.6298 0.1024 1.3204 1.6024 0.7361 -1.2809 -0.6783 -0.0615 -1.3155 -0.0372 0.1982 -0.8785 -2.3856 -2.1482 0.5279 0.5085 0.4106 1.5384 -0.8091 1.4465 -0.901 0.2268 1.8779 1.7209 1.2032 -3.3758 -2.9763 -0.2853 1.1457 -1.5029 2.4968 -1.7038 2.3343 -1.8566 2.4719 1.0873 2.5342 -0.2613 -0.6425 0.4664 0.4487 0.006 -0.0607 0.2202 -0.0539 0.3092 0.2294 -0.0553 -0.3377 -0.334 0.4909 0.1914 0.0822 -0.2492 0.311 -0.3516 0.2086 -0.1228 -0.4951 0.6784 0.4532 -0.5554 -0.5534 0.6053 1.3965 -0.3228 -0.4366 0.6089 -0.6119 0.3982 -1.3855 -0.4072 0.3797 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030AE07E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.7937 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187364350163342002 10411042 1 17835521523631656478 10595046 47 18341329994699355337 106641 1 17458628951111025785 10835480 77 18336259038714772261 10968037 39 18412542112020172663 11315181 36 18412546518778210673 11638347 137 16660358160954974232 11719270 70 18342167826676119418 12107183 9 17333937452574496051 12236239 1 18186236230090723114 12516196 113 18059851754109077049 12596602 18 17676485051663095104 12730499 353 18272936003301701582 14123256 10 18201719561111957705 14257110 125 18411139139219764828 15196674 1 18340486664585229971 15840311 113 17822295725978094420 15961568 22 18187086143905410932 18335252 98 18409453600885119067 19489759 90 17458063738458808849 200 152 17988920034118413139 20645477 70 18129098918605860495 21049683 271 18342737451404435825 21095086 128 15339119052802833965 21150785 3 17846780723576127813 21267235 1 18200879465551292023 220451 1 16988838363749721951 221357 26 17346882239297167936 22224240 67 17675923209347103026 23035841 295 10375872982907229421 23402539 116 18187359926758671839 23559900 14 18411410748725415529 300161 21 17603862274420633179 34797466 226 17989211429752211533 3545911 37 18413106148104564555 4073 2 18187651310246508155 4325135 7 18411417323966573485 4340502 62 16732980925697817946 5104073 3 18264774259958856203 5283173 99 18117552938903110989 5486654 2 18272933838257992995 5758199 1 18343866623495290683 59682541 35 18335424616662726531 59682541 52 17274835619222038766 59755656 215 18341898459243540070 59755656 520 17968089850222716498 67856867 119 18041848431972442917 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 432.01 20.48 1.94 0.7 2.77 0.43 -0.01 -9.3 -2.08 -1.74 -0.28 -0.12 -0.04 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 926.427 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.9 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 10 4 11 2 5 8 7 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.11 10 -0.15 11 0.12 12 -0.15 13 -0.15 14 0.46 15 0.54 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 0.11 22 0.28 23 0.27 24 0.15 25 0.15 26 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 0.03 5 -0.57 6 -0.55 7 -0.15 8 0.23 9 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 3 4 5 9 cation 5 4 5 7 8 9 rings 6 16 17 18 19 20 21 rings 6 7 8 10 11 12 13 rings 22 0 0 0 0 0 0 0 1 4