3033958 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 46 47 48 49 50 8 8 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 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 7 50 22 4 5 7 23 6 9 24 12 15 17 8 13 11 25 10 11 14 26 27 16 20 21 28 29 14 19 16 30 31 32 33 18 34 35 36 37 38 39 40 22 41 42 22 43 44 45 46 47 48 49 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 7 23 1 1 4 3 9 6 24 2 1 5 3 15 12 17 2 1 7 1 3 11 25 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 46 47 48 49 50 0.1023 5.5154 0.2573 -0.5415 1.7794 -1.9937 -0.551 -2.6176 0.1356 -4.0907 -1.9475 2.3786 -2.9474 1.5679 2.5805 -4.1678 1.9159 4.0903 3.5661 -4.5663 -4.9299 4.4642 0.2777 -0.5245 -0.6579 -0.4021 0.1193 -2.561 -1.8681 -3.1896 -2.5716 1.5686 2.0173 2.2636 2.3748 -5.0998 -4.1112 2.9542 1.3194 1.5958 4.5601 4.4906 3.939 -4.522 -5.6028 -3.9494 -4.6107 -5.9892 -4.8529 -0.4318 2.8426 -0.2397 0.3772 -0.8923 0.3276 -0.8068 1.645 0.3367 -2.1565 0.1391 1.6657 -1.0378 -1.9577 -2.2607 1.4594 -1.3985 0.5158 1.2721 -1.2067 0.8173 0.6224 -0.0644 0.3666 -0.9448 1.6704 -3.0537 -2.1591 2.4085 2.0185 -2.2294 -2.8407 -2.39 -3.1716 1.5261 2.4318 -1.8171 -1.6991 0.3931 -0.2069 1.5168 2.0551 1.3432 -2.1897 1.9091 0.5429 0.5281 0.1543 0.3817 1.7078 3.5906 -0.1005 1.3244 -0.0911 -0.5515 -0.546 -0.1709 -0.499 0.1409 -0.0105 0.4026 0.1515 -0.1637 -0.1986 -0.5132 0.1664 0.5373 -2.0733 0.1385 0.4423 1.6909 -0.7885 0.7123 1.0115 -1.6484 -1.5905 -0.3392 1.0873 -0.3722 1.1879 -1.2314 0.3251 -1.6027 -0.0986 1.2163 -0.2922 0.1409 1.5928 -2.4025 -2.6382 -2.3822 0.7442 -0.8779 0.7102 1.6071 1.9174 2.5497 -1.7271 -0.6431 -0.918 -0.418 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E4B6600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.8549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.693 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18336263543781823215 10366900 7 17704065201123140441 10967382 1 18411139121285567207 11132069 177 18410014325438559671 11796584 16 16008746888035456315 11961588 58 12319440087765312338 12011746 2 18411982455868863132 12236239 1 17894351099026916492 12251169 10 18410570687022801686 12403814 3 18040998445212292389 12507557 5 18410572903389398427 12553582 1 18338536169912999973 12633257 1 18343580754862267728 12839892 36 18339912758439638882 13140716 1 18267873959325966521 13224815 77 18410301319437644191 13675066 3 17967817154237493761 14178342 30 18341904008420180267 14223421 5 18268430122888038742 14341114 176 18410293575980933298 14341114 328 18342178894769294288 14787075 74 18261673782943973802 14790565 3 18193566794457456564 15163728 17 14547634400868081881 15196674 1 18410292548850688078 15209294 21 17917720063144554673 15375358 24 18409167697285189287 15536298 74 18272657809384417790 15788980 27 17385724707713818893 16945 1 18267873787010089143 17349148 13 17967537886710494970 1813 80 17385726864045936318 19050596 39 18409451400964772282 19784866 170 18412548695308550374 200 152 18202272616088327391 20028762 73 18057042630222751255 20600515 1 18272379688761568193 20715895 44 17970901173038242997 20739085 24 18334304188175414644 20775438 99 11895322336689904713 21267235 1 18409738364989042278 21421861 104 18043529417436247754 21637258 2 15502641695082738986 22182313 1 18191303767113092815 23184049 59 18408885156940201046 23402539 116 18342727550781482302 23463225 33 18335704957071751319 23557571 272 18201166442602570676 23559900 14 18271258179006965836 26918003 58 17967248693593118571 2748010 2 17761216518264877023 2838139 119 15266476557581704234 296302 2 16128659643398642983 335352 9 18410291393509656767 34797466 226 15554446348797318873 34934 24 18410848833558353951 350125 39 18409728474449609844 392239 28 18342451556525946112 394222 165 17243884521012902372 4072396 5 18336819823276227623 5104073 3 18338236071483029072 57005193 9 18411695483101969895 58807428 26 18408886213444699074 59755656 215 18338237055537422302 59755656 520 14476955710223008276 7064713 232 18273215287506974872 7364860 26 18200600181219003134 7471813 234 17410754170634258367 9709674 26 18269276768305908271 9981440 41 17183340058979249785 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 441.01 9.75 2.3 1.14 0.25 0.06 -0.12 -0.31 3.46 0.05 -0.12 -0.13 -0.17 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 951.164 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 241.3 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 17 1 -0.68 10 0.14 11 0.14 12 -0.28 13 0.14 14 0.14 18 0.06 19 -0.14 2 -0.57 22 0.49 4 0.14 43 0.15 5 0.14 50 0.4 6 -0.28 7 0.28 8 -0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 3 10 20 21 hydrophobe 5 6 8 10 13 16 rings 6 3 4 5 9 12 14 rings 6 3 4 6 7 8 11 rings 6 5 12 15 18 19 22 rings 22 4 4 0 0 0 0 0 1 5