43691198 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 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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 14 14 15 16 16 17 17 19 19 20 15 33 18 34 5 7 23 10 13 6 21 22 11 12 9 13 9 10 14 24 16 15 25 17 26 27 19 28 18 20 29 18 30 20 31 32 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 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 5.1011 6.4944 0.2532 -3.0329 1.1808 2.5937 -1.1389 -3.3871 -2.0005 -3.8665 3.2053 3.2925 -1.7014 -4.286 4.5157 -5.2441 4.603 5.2146 -5.6588 -6.138 1.08 0.987 0.5977 -1.5958 2.6584 2.828 -1.1084 -3.9214 -5.645 5.1358 -6.3503 -7.2077 4.4689 6.8173 -1.5899 -0.5873 0.0569 1.5754 1.0788 0.6346 0.2065 -0.637 -0.8093 0.5879 -0.2807 1.1371 1.3693 -1.6463 -0.6937 0.7583 0.7242 -0.1912 -1.4487 -0.2449 1.314 2.0074 -0.8235 -1.742 -0.6714 1.8488 2.2163 -2.5927 1.6923 1.1232 -2.2308 -0.0822 -1.8265 -0.1372 1.5166 -0.6695 -0.0715 0.6338 0.3173 0.0581 0.0279 -0.2531 -0.3603 0.2562 0.9149 -1.0395 0.514 -0.6378 0.6739 0.3628 -1.2803 -0.4238 -0.5205 -0.0194 1.3847 -0.2345 -0.4395 -0.7492 1.7699 -1.7167 0.8425 -1.0311 0.7523 -2.1394 -0.8188 0.0756 2.2169 -1.469 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 029AACBE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.1046 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.632 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16988550326305602162 10595046 47 18334297595242268756 10912923 1 18409454682430822720 11128504 68 18040154049687652204 11315181 36 17988648510243544737 11524674 6 16200433585396868927 11578080 2 17606389953016407671 117890 112 8142090857454762103 12107183 9 17687461265299194449 12166972 35 18187367657378500021 12236239 1 18334014990599306445 12516196 113 17918274268528970768 12730499 353 15140680272074087472 13167823 11 18408322193943615714 13288520 33 18272653463515512205 13533116 47 18113896044458609746 13668630 136 18409171008710463982 13862211 1 18130503132867808799 1420 363 17132119047742222709 14251752 14 18187357702123985293 14848160 23 16272210790551892303 15042514 8 17987232417030418679 15183329 4 18334856112910435175 15250474 111 18335410279382248162 15348495 7 16056590010525498267 15475509 35 17274259419543344846 17834072 33 18333450953997975752 17844677 252 17703795837701354409 17857418 61 18409163311801748850 18681886 176 18343584066914873280 18927931 339 18202003248814341231 19489759 90 17418096507874003537 200 152 18040433291560963225 20374829 77 18202001053732670197 20645477 70 16877937209966877746 21033648 29 15482380950508279187 21150785 3 16009032817162472443 21267235 1 18341617062145686283 220451 1 18334581239134960499 22061861 79 16515399655639305978 221357 26 16805599266028013972 22224240 67 14117511035729434302 22646028 1 18408884044401285448 2297311 6 17918001567811723449 23035841 295 18341898506872847195 23081809 10 18334016098964632365 23402539 116 18272649056784212149 23522609 53 18194150518835554393 23536379 177 17967249789126387413 23557571 272 17417826001764374873 23559900 14 18200868608201067657 239999 70 17489871557688843500 26918003 58 15051734196259779102 29717793 49 18408892832563613620 3004659 81 18410013243391559740 335352 9 18343581846649117453 351380 3 18410854369217174046 4073 2 18042690692249113360 4214541 1 18343585131528893953 465052 167 18271249416588197846 5104073 3 18059858432566847681 5281201 14 16515399643276442446 542803 24 17530684312013886085 559249 180 18412823565084352831 573450 72 18412823560214502713 59755656 215 17917717872352856102 59755656 520 17603586344537086251 67856867 119 18339922748407072496 7495541 125 17917710244438106104 960060 61 17894353297902531028 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 389.89 16.63 1.48 1.01 3.28 0.09 -0.02 4.87 1.22 -0.82 -0.09 1.26 0.09 -1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 859.786 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 49 16 10 8 46 37 47 17 48 29 6 43 42 45 31 40 35 3 28 25 15 5 9 7 32 21 39 18 34 26 12 22 36 2 13 30 4 24 11 33 23 20 41 44 38 19 27 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.53 10 0.31 11 -0.15 12 -0.15 13 0.16 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 -0.15 23 0.4 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.45 34 0.45 4 -0.62 5 0.51 6 -0.14 7 0.1 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 4 7 8 9 10 13 rings 6 6 11 12 15 17 18 rings 6 8 10 14 16 19 20 rings 20 0 0 0 0 0 0 0 1 10