3033958 -OEChem-04252408083D 50 53 0 1 0 0 0 0 0999 V2000 0.1023 2.8426 -0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5154 -0.2397 1.3244 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 0.3772 -0.0911 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5415 -0.8923 -0.5515 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7794 0.3276 -0.5460 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9937 -0.8068 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 1.6450 -0.4990 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6176 0.3367 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1356 -2.1565 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0907 0.1391 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 1.6657 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 -1.0378 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 -1.9577 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 -2.2607 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 1.4594 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1678 -1.3985 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 0.5158 -2.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0903 1.2721 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 -1.2067 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5663 0.8173 1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9299 0.6224 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 -0.0644 0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 0.3666 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 -0.9448 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6579 1.6704 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 -3.0537 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1193 -2.1591 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 2.4085 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 2.0185 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 -2.2294 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5716 -2.8407 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 -2.3900 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 -3.1716 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 1.5261 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 2.4318 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0998 -1.8171 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 -1.6991 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 0.3931 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 -0.2069 -2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 1.5168 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5601 2.0551 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4906 1.3432 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 -2.1897 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 1.9091 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6028 0.5429 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9494 0.5281 2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 0.1543 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9892 0.3817 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8529 1.7078 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 3.5906 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 50 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > 3033958 > 0.6 > 1 > 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 > 1.8 > 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 > 0 > 0 > 0 > 0 > 1 > 5 > 002E4B6600000001 > 55.8549 > 40.693 > 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 > 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 > 951.164 > 241.3 > 2 5 10 $$$$