59952760 -OEChem-03192402073D 37 39 0 0 0 0 0 0 0999 V2000 0.9439 -2.4989 -0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 0.1739 -0.4777 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 -0.5578 -0.5451 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 0.0368 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7842 -0.8377 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 1.4078 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 1.0437 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 -0.5321 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -0.3223 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 1.9061 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 -2.2770 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 2.4078 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1754 -2.0189 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 -2.8424 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7045 1.5799 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 0.0004 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1287 1.3253 0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2194 -0.7697 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3587 1.8802 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4496 -0.2149 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5192 1.1100 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9158 -0.9890 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 2.9702 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4319 -2.9003 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 2.4499 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3979 2.1884 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 3.4218 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 -3.9102 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4474 0.8380 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8490 2.4622 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9020 1.8578 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8531 -1.4076 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 1.9555 0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 -1.8036 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4134 2.9119 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3531 -0.8145 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4769 1.5420 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 8 2 3 0 0 0 3 16 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 14 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 59952760 > 0.6 > 1 2 6 5 4 3 > 31 1 -0.57 10 -0.15 11 -0.18 12 0.14 13 0.56 14 -0.14 15 0.14 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.49 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.15 28 0.15 3 -0.46 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.09 5 0.03 6 -0.14 7 -0.14 8 0.36 9 -0.15 > 2 > 6 1 1 acceptor 1 2 acceptor 1 3 donor 6 16 17 18 19 20 21 rings 6 4 5 6 7 9 10 rings 6 4 5 8 11 13 14 rings > 21 > 0 > 0 > 0 > 1 > 0 > 1 > 5 > 0392CE7800000001 > 87.4267 > 30.475 > 10319926 262 18339630231781120362 10411042 1 17689999359418390563 10493431 412 18411706461428898473 1100329 8 18337676416144647397 11045977 3 18343582962523040656 11112241 14 16556475340016301904 11132069 177 18334580152529418133 11578080 2 13684925726248569361 11595378 159 17458613489677438920 12107183 9 18263634075180866386 12236239 1 17458346355543405332 12390115 104 18271261446881368473 12403259 415 18201724011257167848 12596602 18 16732988669138996696 12788726 201 17245852702593163602 13140716 1 18263372550063351449 13402501 40 18413388735024520576 14341114 176 18410015438215066296 14420673 8 18262797347017167106 14787075 74 18202277005387057237 14790565 3 18339085895578337905 15042514 8 18262806310223302683 15196674 1 18411701019161865936 15256400 18 18409168801176037604 15295992 7 17916855920098798488 19784866 170 18335423439583269473 20510252 161 18341897406580471904 20645477 56 18409170995434801454 21033648 29 17917136313002135624 21065198 57 18339642343282796354 21236236 1 18341611559923451487 21859007 373 17243564296556326397 22182313 1 18267329598012536415 22224240 67 18410581657065699361 23227448 37 18342174504969748686 23402539 116 18412820304824341383 23557571 272 18270410506654387238 23558518 356 17900542581577138544 23559900 14 18342740707025783118 2748010 2 18191323602032045311 335352 9 18411138005153246230 34934 24 18410570652969025055 350125 39 18119814607765158638 351380 180 18342455941592498660 3545911 37 18411983551017140020 3680242 22 18337673005929597864 4073 2 18187649163332130586 4214541 1 18410855486451899064 4340502 62 18339086999674121797 5104073 3 18336822091641323040 58807428 26 18187364302934948363 5924683 9 18199181969922017295 59755656 215 18340211778552588438 7064713 232 18335708234142913092 9709674 26 18342181076771332726 9981440 41 18334577936622193291 > 416.34 11.58 2.84 0.7 7.87 1.02 -0.01 -5.74 -1.92 -1.59 -0.09 0.1 -0.07 0.64 > 916.108 > 224.4 > 2 5 10 $$$$