25560436 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 17 16 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 2 2 3 3 4 5 5 6 7 8 8 9 9 10 10 11 11 11 12 13 14 15 15 16 16 17 17 18 18 19 13 6 7 5 7 20 6 8 9 10 13 21 14 22 12 20 12 15 16 23 14 24 17 25 18 26 19 27 19 28 29 1 1 1 1 2 3 2 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 10 7 20 12 23 11 2 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 6.3596 1.4084 1.2933 -2.0661 2.6379 2.902 0.5622 3.7263 4.2131 -0.8503 -3.1501 -1.6817 5.0341 5.272 -3.8441 -3.8493 -5.2374 -5.2426 -5.9366 -1.5508 3.5359 4.4064 -1.2635 6.2899 -3.313 -3.3226 -5.7779 -5.7872 -7.0215 1.9363 -1.8039 0.7727 -2.68 0.4307 -0.9422 -0.3174 1.3301 -1.4451 -0.359 0.6773 0.7467 0.8364 -0.5336 0.6596 0.629 0.5937 0.5632 0.5455 -1.6401 2.4003 -2.5134 1.7503 -0.9173 0.6971 0.6426 0.58 0.5256 0.4942 0.0044 -0.0068 0.0081 -0.0052 0.0035 -0.0046 0.0033 0.0063 -0.0099 0.0059 0.003 0.0072 0.001 -0.0071 -1.2069 1.2088 -1.2109 1.205 -0.0049 -0.0002 0.0126 -0.0162 0.0084 -0.0113 -2.1549 2.1599 -2.1528 2.1439 -0.0079 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0186057400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.2167 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.443 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17822009848164032448 10014705 185 18333728043786651590 10366900 7 17561361785824329210 10411042 1 17906453222078684558 10595046 47 18060135423291771357 10906281 52 17916883368744091913 10912923 1 17846214427974908699 11089746 13 17704351087316185104 11796584 16 13326847816731351980 12107183 9 17194334677024336139 12236239 1 17846779577115187161 12403259 118 16732986418580973541 12403259 415 18187363173411056693 12596602 18 15068626006636118964 12730499 353 18334582321852120394 12788726 201 17203059477668315305 13533116 47 17917430874549206098 13583140 156 17385444323769565153 13631057 29 18198616826010648991 13675066 3 17676211268587643502 14528608 73 17846493751252300544 15196674 1 18410856599038644518 17834072 33 17988637501857067653 17980427 23 17969222420603303014 19489759 90 15051731976199439417 19784866 140 11095888150675726557 200 152 17561079194409354707 20281389 69 18259982678300083140 204376 136 18409450271958293443 20645477 56 18260543450309232317 20645477 70 18341050705814032358 21033648 144 18270105928769536428 21033648 29 18187911868605938413 21033650 10 16629149618306353184 21150785 3 15195566840650870808 21236236 1 18340768247500969783 21267235 1 18339086978320870934 220451 1 16415481536675937783 23081809 10 17704069568893779561 23198884 109 17203333316272124937 23402539 116 17988922237152033073 23402655 69 18273213132077035238 23536379 177 16272209656553847540 23559900 14 18272365425686595640 29717793 49 17346886628906601484 300161 21 18410288138520518888 335352 9 18411420597317501366 34797466 226 14764059108140714656 34934 24 18408599279827857178 3545911 37 18410013247617955188 4073 2 18114467845986505650 4214541 1 18410856598336992066 4340502 62 17095243596689419370 5104073 3 18336541720550634066 542803 24 17632858615957596249 59682541 35 18261121824460703611 59755656 520 18342458136674481351 633830 44 18057611962844661791 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 407.35 15.12 1.9 0.91 1.33 0.89 0 -6.97 0.01 1.49 0.01 -1.33 -0.17 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 874.922 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 226.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 8 6 4 5 2 9 3 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 0.11 11 0.03 12 -0.18 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 0.49 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 4 -0.56 5 0.23 6 0.04 7 0.33 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 acceptor 5 2 3 5 6 7 rings 6 11 15 16 17 18 19 rings 6 5 6 8 9 13 14 rings 20 0 0 0 1 1 0 0 1 1