3157809 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 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 5 -1 10 1 1 1 2 2 3 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 15 17 18 18 20 20 21 22 23 24 24 24 11 16 18 21 19 23 10 10 12 16 16 19 28 13 23 29 21 12 14 15 14 17 25 17 26 27 19 20 22 30 22 31 24 32 33 34 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 2 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 0.8371 -3.9824 -2.1329 5.8062 -7.059 -4.996 0.6459 -1.4159 5.9881 -5.8116 2.3045 1.9999 4.6614 3.6299 3.0613 -0.0525 4.3831 -3.7822 -2.3592 -4.8917 -5.3347 -5.9397 6.4665 7.9739 3.78 2.855 5.1885 -1.7587 6.6877 -4.9829 -7.0025 8.3515 8.3129 8.3678 1.0352 0.4103 -2.5408 2.4368 2.0723 2.8223 -1.5366 -0.2957 0.0867 1.8534 0.1302 -1.2342 -0.3479 0.5943 -2.1652 -0.4255 -1.7102 -0.9047 -1.336 -1.6452 0.5414 -0.694 1.4031 1.4498 1.6631 -3.2317 -2.4409 0.6616 -0.6526 -2.7217 -0.8915 0.9889 2.4886 0.9136 -0.0374 -0.0056 -0.0064 -0.0153 0.0286 0.0084 -0.0029 -0.0345 0.0166 0.0155 -0.013 0.0041 0.0135 -0.0088 0.0267 -0.0237 0.031 -0.0094 -0.0254 0.0018 0.0095 0.0146 0.001 0.011 -0.0234 0.0405 0.0481 -0.046 0.0322 0.0014 0.0258 0.928 -0.0307 -0.857 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00302F3100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.1237 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.986 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260270737751542961 10066227 112 18341892987091181769 10087517 78 18333447638631798989 10595046 47 18411415124859506215 10835480 77 18410290302566844693 11315181 36 18113898299701483623 117890 112 18408886235056184998 12107183 9 17760080714643887715 12236239 1 18413670209995936886 12616971 3 13623533497678525506 12788726 201 17560806480865176936 13073987 5 18333733507433893387 13167372 99 18409165498435851200 13785724 45 17834673791075631298 14251764 18 18334292093394281251 14556957 393 15841285838297442736 14933364 13 18411702092676784672 15048467 5 18410855460149267308 15183329 4 18413106135040327833 15196674 1 18410575063689681671 15461852 350 17846774140198079733 155225 5 18269275651821036137 16989713 51 17416677158627820743 17844677 252 18409456907687754707 18608769 82 18265619964905851739 20281389 69 18260547788590210949 20621476 66 18410577292292106317 21033648 29 18130211723267668091 21130935 74 18261108565243429458 21150785 3 17489868279932646703 21279426 13 18268432339107150327 21315763 28 18410572903115409962 21421861 104 17750784472701296074 21424621 283 18113900450657173154 23559900 14 18130500924494807793 300161 21 18412261748728244342 3004659 81 18335986359593836558 34797466 226 17774733046986737190 34934 24 18411134753684115854 350125 39 18410291419712554924 4073 2 18186525427034303018 4169191 19 18408321103032894676 4214541 1 18410575063974368871 4340502 62 16588018031479331682 445580 37 18341905094973306428 4463277 17 18411138047891824750 5104073 3 18113900442262683947 5758199 1 17967533489038595442 6327066 14 18337386021232909485 6328613 192 18413108350906043753 636775 72 18339921623347343288 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.49 20.44 2.57 0.59 2.89 0.61 0 12.66 0.19 -1.2 0.01 0.06 -0.02 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 969.414 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 19 13 18 4 15 9 14 12 6 7 11 10 17 3 20 2 5 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 10 0.96 11 0.04 12 0.23 13 0.12 14 -0.15 15 -0.15 16 0.44 17 -0.15 18 0.05 19 0.71 2 -0.28 20 -0.15 21 0.22 22 -0.15 23 0.57 24 0.06 25 0.15 26 0.15 27 0.15 28 0.37 29 0.37 3 -0.57 30 0.15 31 0.15 4 -0.57 5 -0.52 6 -0.52 7 -0.57 8 -0.49 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 8 donor 1 9 donor 5 1 7 11 12 16 rings 5 2 18 20 21 22 rings 6 11 12 13 14 15 17 rings 24 0 0 0 0 0 0 0 1 6