11530818 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 39 40 41 42 43 44 45 8 8 8 8 7 6 6 6 6 6 6 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 25 25 26 26 28 28 28 10 14 19 42 27 28 24 7 11 31 7 8 10 12 9 13 11 15 29 30 16 14 17 20 21 18 19 32 22 33 23 34 24 35 22 25 36 26 37 38 24 39 27 40 27 41 43 44 45 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 2 1 2 1 2 1 1 1 1 1 1 2 1 1 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 39 40 41 42 43 44 45 1.8867 -3.3782 -5.1948 6.5836 1.5774 0.5289 1.7614 -0.7156 -0.8384 0.8047 0.3247 2.9728 -1.8964 3.0555 -2.0813 0.2302 4.2316 4.2316 -2.1642 -2.4323 -2.4553 -1.0102 5.4205 5.5033 -3.5438 -3.5668 -4.1111 -5.7246 -0.0468 1.0339 2.3884 -3.0035 1.126 4.2246 4.2941 -2.0007 -2.0402 -1.0619 6.3479 -3.9632 -3.9569 -3.2508 -5.0009 -6.1004 -6.582 -2.208 4.3926 -3.1219 -1.9897 1.9192 -0.2777 0.5486 0.2679 1.7543 -1.7494 2.5401 -0.0656 -0.6258 -1.5165 2.395 3.9388 0.681 -2.1562 3.7884 -0.9677 -1.1118 4.5598 0.0652 -1.4101 -1.8082 -1.9525 -2.3006 -3.589 -2.385 -1.9402 2.5221 1.8226 4.5518 1.7607 -3.2238 -0.5908 -0.8478 5.6448 0.6227 -2.0761 -2.2989 5.3568 -4.2104 -2.7632 -4.2281 0.4354 0.308 -0.3198 0.0645 -0.178 -0.1527 -0.1135 -0.0737 0.0144 -0.372 -0.0678 -0.0237 -0.1389 0.1883 0.1429 -0.0334 -0.0835 0.2395 0.1839 -1.3746 1.0369 0.0931 -0.0515 0.0757 -1.4355 0.9761 -0.2601 0.9199 -0.116 -1.4295 -0.1965 0.2082 -0.0993 -0.1767 0.4186 -2.2983 2.0064 0.1212 -0.1147 -2.4014 1.927 0.3184 1.4581 1.5336 0.6846 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AFF24200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.2281 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.903 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18338798885131996426 10411042 1 18410575132071652243 10616163 171 18267864987107422142 1100329 8 18410293575949862649 11045515 52 18261948639333955053 11101153 10 18336551607792377588 11578080 2 17488437776634634121 11991303 11 18044101142129355981 12107183 9 18269570463377296883 12166972 35 17822010951791286478 12236239 1 17702672206017499223 12342043 65 17317053760484106723 12516196 113 18337952410442408090 12553582 1 18268983348914449054 12788726 201 18264476296475900331 13140716 1 18413110545845796344 13540713 5 18260843570546460452 13690498 29 18271258123146511174 138480 1 15672949070402039869 13911987 19 17467089860971055548 13955234 65 17691691503739025769 14114211 80 16387627948635429589 14866123 147 18338797785018618481 14955137 171 18266464397803315255 15042514 8 18339365158403849657 15927050 60 17906171750568330963 16087824 20 18267020554268740605 16992752 21 18338248128205503254 1813 80 18128834090631719271 19301679 30 18410862018808051859 19427546 20 18336268934139807996 20028762 73 17333636186488711893 20101258 96 18411704283189454521 21041028 32 18411138082241020373 21049683 271 17971761231105662629 21133410 171 17471514067748676715 21267235 1 18411423929948735998 21478907 32 18410855486146236193 21641784 216 18114477724859666892 21703447 108 18339908399416605264 22033318 11 17910433703421100611 23227448 37 18195808458190008052 23558518 356 18189061902033802202 23559900 14 18121212345507582043 2747138 104 18338237171854947818 283562 15 18334574629444257146 3421961 26 18195245752838368681 376196 1 16742835581412981921 4015057 19 18048591818727984195 4409770 3 18263923246791731461 46194498 28 17242726739215649127 463206 1 18191585465487098858 5104073 3 18338789006648875930 513202 73 18342182111684637558 5171179 24 17987781012786457472 5309563 4 18338516447122872979 6004065 56 18122334954952498107 6058803 2 18043818585543039788 613672 6 18194657453761567747 6700243 42 17843434884365977932 70251023 43 18336546135149032619 77188 2 18338517568225316861 7970288 3 18338516442886350194 9709674 26 18054508007022490374 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.77 11.22 5.73 0.88 7.53 7.14 -0.11 -14 0.88 -6.49 0.69 -0.87 -0.43 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1236.879 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.36 10 0.42 11 0.1 13 0.03 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.08 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 0.54 25 -0.15 26 -0.15 27 0.08 28 0.28 3 -0.36 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.45 5 -0.6 6 -0.14 7 0.1 8 -0.06 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 1 6 7 10 12 14 rings 6 12 14 17 18 23 24 rings 6 13 20 21 25 26 27 rings 6 5 6 7 8 9 11 rings 6 9 11 15 16 19 22 rings 28 0 0 0 0 0 0 0 1 11