56074566 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 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 5 -1 8 1 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 13 14 16 17 17 18 18 20 20 21 22 23 23 23 24 24 24 14 23 19 24 15 19 8 8 9 15 25 20 10 11 12 19 16 26 14 27 15 17 18 16 28 21 29 22 30 21 22 31 32 33 34 35 36 37 38 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 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 -5.9168 -2.8347 0.3174 -0.909 6.8673 6.2966 -0.3717 6.0002 -1.7842 -2.5881 -2.369 -3.9769 1.9717 -4.5616 0.5799 -3.7577 2.9531 2.325 -2.0085 4.6412 4.2879 3.6598 -6.4475 -2.3743 -0.0299 -1.8214 -4.6275 -4.1471 2.6989 1.6042 5.0254 3.9 -6.1511 -6.1921 -7.5385 -3.1349 -2.2359 -1.4412 -0.7804 3.0256 -2.5229 2.2969 -0.4804 1.4799 -0.2887 0.3241 -0.3959 0.7348 -1.6557 0.6057 -0.8927 -0.6542 -1.313 -1.785 -1.7699 0.3877 2.0653 -0.0864 -1.3668 0.7908 -2.098 4.3791 0.6572 -2.5786 1.4679 -2.7919 -2.77 1.0916 -2.0761 1.7923 -2.7392 -2.5371 -2.0119 5.0232 4.672 4.4919 -0.041 0.2405 0.2264 -0.7888 -0.4325 0.3739 0.0257 -0.0138 0.0076 -0.1364 0.1357 -0.1527 0.0931 -0.0248 0.1299 0.1194 -0.3686 0.5191 -0.2732 0.0222 -0.404 0.4837 0.0942 0.1646 -0.1062 0.2574 -0.2785 0.2248 -0.7101 0.9243 -0.7708 0.8316 -0.7429 1.0646 0.0598 0.6134 -0.8804 0.7245 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0357A14600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.3809 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.755 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18337382864421053328 10050765 1 18194402186659609306 10411042 1 18194120948708050635 10498660 4 18261668164831565949 10595046 47 18335139770126320306 10670039 82 18261969461894686076 11578080 2 14906803094180619441 11646440 116 18262529186259173979 12107183 9 17613991894563891986 12166972 35 17603585265666514012 12236239 1 17385718088937354186 12390115 104 18199198295008176880 12403259 415 18060127748475448688 12516196 113 18410292553884399979 12596602 18 17240478130820841610 12788726 201 18334287652777652731 12916748 109 18410856560225540442 13073987 5 18336823096780058586 13383665 225 18266202576617927412 13402501 40 18412824720040119994 15196674 1 18338797797840281516 15537594 2 12895356573133329804 15961568 22 18335143124543667604 16087824 20 18338234870385615885 17492 89 18266456503574615683 17844677 252 18339931415972355070 18336668 15 18040435533950532861 18608769 82 18342173414306771570 19611394 137 17971203761879216563 20238998 120 18341328977235945473 20286276 3 18051698741749915535 21236236 1 18411700950300146321 21267235 1 18336551607459918539 21279426 13 18127132975304947174 21304253 13 18343587369855838473 21315763 129 18411699860159031956 21315764 268 18335413578750178340 22122407 14 15285651970812033318 221357 26 18343863320881646200 2297311 6 18411705391443796143 23352939 185 18201723981044762585 23402539 116 18338793519657761758 23557571 272 18411985749560172413 23558518 356 18117568323264559315 23559900 14 18411129264636537089 2747138 104 18334868258940746587 283562 15 18335137554007494435 335352 9 18409163334553225063 34797466 226 17774730844048361476 350125 39 18412545418269706624 3545911 37 18412544331669432290 4214541 1 18339360760536231896 4325135 7 18343584065986712142 46194498 28 17988934366397971620 469060 322 16950283970988414213 5104073 3 18268143172060076466 54039377 194 17843674699099940559 59755656 215 18408887339021581422 7808743 9 18265894644653404248 9996256 80 18412545384226498682 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.73 14.79 3.37 0.67 11.39 4.03 -0.01 -3.51 -0.18 -4.1 0.06 0.11 0.04 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 963.78 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.3 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.01.18 1 12 14 9 19 16 3 7 17 13 5 6 15 11 8 4 2 18 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 0.09 11 -0.15 12 -0.15 13 0.09 14 0.08 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.43 20 0.13 21 -0.15 22 -0.15 23 0.28 24 0.28 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.57 5 -0.52 6 -0.52 7 -0.55 8 0.91 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 6 13 17 18 20 21 22 rings 6 9 10 11 12 14 16 rings 24 0 0 0 0 0 0 0 1 5