11869527 -OEChem-04262422193D 54 57 0 1 0 0 0 0 0999 V2000 -4.7983 0.9397 0.7924 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 0.0732 1.4262 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 0.4711 -0.3226 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8842 -0.8738 -0.5746 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3702 -0.7983 -0.2860 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3066 0.3507 -1.0723 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6080 0.1607 0.8714 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8314 0.5035 -0.6834 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6660 1.6384 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 1.6690 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6049 -1.9372 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9409 -1.3201 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 -2.1230 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 0.8122 -1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 -0.8660 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 1.2739 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 -2.0266 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 0.3788 2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 1.2636 -1.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 -0.8488 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 1.3223 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1485 -0.0633 1.1764 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0044 -1.1622 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 -0.6187 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2903 0.0349 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 1.5720 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 2.5944 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8866 1.8655 -2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 2.5366 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0371 -2.1736 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7393 -2.8732 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 -1.4594 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3727 -1.7913 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 -2.4429 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 -2.9109 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9834 1.7701 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 0.8872 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 0.0442 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 0.8076 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 2.3076 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3484 -2.9639 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 -0.1299 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 1.4465 2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 0.0147 3.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 1.4355 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 0.7041 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 2.2482 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 -1.8623 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 -0.4220 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0847 1.9806 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 1.7904 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7194 -0.6262 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 0.5905 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9330 0.5771 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 53 1 0 0 0 0 2 22 1 0 0 0 0 2 54 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 M END > 11869527 > 0.6 > 1 3 2 4 > 12 1 -0.68 13 0.14 15 -0.28 17 -0.29 2 -0.68 20 0.14 22 0.28 41 0.15 53 0.4 54 0.4 7 0.28 8 0.14 > 2 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 5 3 4 7 11 12 rings 6 3 4 5 6 9 10 rings 6 5 6 8 13 15 17 rings 6 8 15 16 20 21 22 rings > 22 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 00B51D5700000001 > 82.0107 > 40.716 > 10366900 7 18201145611895010408 10646746 165 17489319563521780752 11132069 177 18410013230021439175 11370993 70 18202003218101028987 11640471 11 17060345093502895027 11796584 16 15430033244986202163 12077114 3 18114170904937582727 12236239 1 13984669122755537293 12251169 10 18335422361187801582 12363563 72 17313392252859216969 12507557 5 18343298188720952353 12553582 1 18335997431734299741 12633257 1 18272360997448583152 12644460 14 17604722191345320292 12670546 177 9871746918831151674 128620 24 10375869697098901412 13140716 1 18337111279688290924 13224815 77 18408890662945758901 13583140 156 18272357702791733934 13675066 3 18409729556105869038 13693222 15 18114471140410699743 14081887 123 18341897381037475851 14178342 30 18339932592629909339 14223421 5 18270685268233191319 14289901 80 17967538986158845199 14787075 74 17272004565242176121 15163728 17 14404085469849307835 15209294 21 17989486329371394602 15238133 3 18129400227504089329 15375358 24 18335130952199616381 15653759 3 17967533449845695974 15788980 27 17095519599740455926 16945 1 18410863126729227125 17349148 13 18335687382303174111 1813 80 17240205417609271070 18186145 218 17917718997749857532 19784866 240 14851605453405939081 200 152 17988914596684723887 20871999 31 8935008087251982515 21033648 29 18268407102000943608 21069387 34 16081086012905696571 21756936 100 17200218542445999144 22182313 1 18191023391653421175 22646028 28 16588021312164140000 22854114 59 18202281402947869002 23379529 103 12036605040683095273 23503953 91 18408612461040186689 23503958 8 15430042058327626073 23559900 14 18189058586124157006 2748010 2 17974852765660699183 296302 2 15841832257000497918 3472631 163 16414926227870542481 392239 28 17774445013489919115 394222 165 17389684186646194292 4280585 95 10885000674346051504 4340502 62 18272385140008263131 465052 167 17386019420064650763 474 4 17703787041819042664 5104073 3 18114474460636892801 58807428 26 18408321068673331642 633830 44 17704080602796911380 7064713 232 18341339928584216561 90316 7 18186518808821697173 > 441.01 8.88 1.98 1.61 2.34 0.53 -0.32 -0.35 -4.02 -0.16 0.37 -0.04 -0.49 0.35 > 940.116 > 244.8 > 2 5 10 $$$$