5320945 -OEChem-04252415083D 38 40 0 0 0 0 0 0 0999 V2000 0.4576 -0.6785 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 2.7444 -0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -2.4450 0.2097 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 2.2694 0.2367 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8289 3.1527 0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 -0.8086 1.7049 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 -1.1220 -0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 0.8487 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -0.4364 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 0.4034 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 0.0038 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 1.6912 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 2.0010 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 1.0349 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 -1.5459 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 -1.3642 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -0.0763 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 -0.2173 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 -0.1541 -1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9341 -0.5956 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 -0.5325 -1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4888 -0.7532 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 -3.7324 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3912 0.3124 2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 -2.5213 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6251 0.0598 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 -0.0977 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 0.0141 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1339 -0.6535 -2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 2.4083 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 2.9613 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7411 -3.8830 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0385 -4.4742 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5628 -3.9143 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1717 -1.2713 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9724 -0.0250 3.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6877 1.0827 2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0782 0.7278 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 30 1 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 13 2 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 5320945 > 0.6 > 3 5 8 1 2 7 6 4 > 32 1 -0.16 10 0.05 11 0.03 12 0.09 13 0.47 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 0.08 23 0.28 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.45 31 0.45 35 0.45 4 -0.53 5 -0.57 6 -0.36 7 -0.53 8 0.09 9 0.08 > 3 > 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 6 1 8 9 10 12 13 rings 6 11 18 19 20 21 22 rings 6 8 9 14 15 16 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 64 > 005130F100000003 > 92.244 > 50.776 > 10411042 1 18267016160115821806 10622 236 17772159103041311983 10912923 1 17846217786781927763 11370993 144 18261402160991492587 11796584 16 17312816082901604411 12107183 9 18055362344737245753 12236239 1 17774723164467416517 12422481 6 17773886285399392655 12553582 1 18412544293288845086 12596602 18 17132114671350195458 12623949 98 17245581093351218643 12670546 56 17703507791836052681 13140716 1 17980193412034404160 13533116 47 18271801358841197499 13540713 4 18194381335347728860 13544653 18 18335420145010946838 13782708 43 17676493891101773483 13911852 28 18267019466628963318 13955234 65 18340200890910544520 14251732 14 14852186034643449547 14386348 63 17749384901677782175 14739800 52 16485833899727334664 14790565 3 17760094303905048788 14863182 85 18408889560088801254 15042514 8 17979075977286425760 15475509 84 17915751885586169504 15537594 2 18342460352714024150 16994733 274 15840981317523078272 17492 89 18195520399271421854 17844677 252 18410011018218809461 1813 80 18271816687368182084 19078846 21 17275107249311111553 193927 3 18261395477780156690 200 152 18271517685036195917 20511986 3 17846207887061704257 20645477 70 18334845134884537662 20739085 24 18340220621447190740 21033648 29 17896020179031755101 21065198 48 18060140963952499123 21065201 7 16443334356429905975 21267235 1 18412545401659367814 21279426 13 18189323581448184749 212916 134 15554452873000191719 221490 88 18336262337148973852 22182313 1 18190438546521577716 23175994 123 18113899368889949277 23557571 272 17095788984669429501 23559900 14 17385442128577247926 239999 70 17676485081901789552 312423 11 18337680707016890668 314194 84 18410855468913697450 3421961 26 18411133628549890290 345986 75 17989204811471385312 34797466 226 16660650673612831967 46194498 28 17458623457942696708 5104073 3 18268140951936400960 573450 72 17132114662923543863 5758199 1 18129940221717117752 7064713 232 16988839458291448063 7288768 16 15905961457896653496 7970288 3 18339073787780934262 > 452.82 12.1 2.89 1.29 6.09 0.02 0.2 6.46 2.66 -5.06 0.07 2.85 0.18 -0.45 > 1000.995 > 242.7 > 2 5 10 $$$$