5680788 -OEChem-05132415173D 42 45 0 0 0 0 0 0 0999 V2000 -1.2254 1.7672 -0.3416 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3609 2.8466 1.3383 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 -3.8533 -0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 1.9389 -1.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 2.1411 0.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6696 3.0292 0.8045 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 -1.3386 -0.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 0.3222 -0.1128 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -2.1155 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 -3.1707 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -0.7273 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -1.5145 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 -2.9211 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 -0.5177 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9872 -2.3796 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 -4.4865 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3101 -0.2394 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4261 -3.6916 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 -4.7433 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7082 2.7730 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4376 0.0902 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 0.5440 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3976 3.4785 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2285 1.1856 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7769 1.6395 1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 1.9602 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5252 4.1213 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6240 3.8616 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 0.4507 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7181 -1.5758 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 -5.3249 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0110 -2.1227 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4807 -3.8925 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -5.7641 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 -0.5047 -1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 0.3060 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 3.5471 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0992 1.4252 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5186 2.2352 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2284 4.7425 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3777 4.2194 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 3.1039 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 13 2 0 0 0 0 6 26 1 0 0 0 0 6 42 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 32 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 29 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 25 2 0 0 0 0 22 36 1 0 0 0 0 23 27 1 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 27 28 2 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 M END > 5680788 > 0.8 > 2 6 9 8 1 7 3 10 4 5 > 42 1 1.55 10 0.09 11 0.35 12 0.11 13 0.47 14 -0.14 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.08 20 -0.02 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.11 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.45 5 -0.65 6 -0.53 7 -0.6 8 -0.64 9 0.09 > 4 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 acceptor 1 8 donor 5 2 20 23 27 28 rings 6 17 21 22 24 25 26 rings 6 9 10 11 12 13 14 rings 6 9 10 15 16 18 19 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 6 > 0056AE9400000002 > 91.0806 > 60.965 > 10006869 2 18410284822622079067 10165383 225 18046926891629207628 102385 1 18410853222593749206 10411042 1 17833553774703895023 10937287 8 18338515218772243137 11059845 2 18193246691040044144 11115154 58 17700105963769939799 11582403 64 16084990219982983357 12788726 201 18196349602420257687 13140716 1 18049167962440740899 13540713 4 18130513015861811388 1361 2 18264208007176135749 13726171 33 18341614884424104384 138480 1 17041199039503177197 13955234 65 17761495786145634945 13965767 371 18041553621264520868 140371 6 18263650739063065951 14394314 77 17401211569351671497 14790565 3 18266742372850788229 14955137 171 17687757442002447067 15230672 131 18263652771632733822 15961568 22 17546448242635354652 18681886 176 17331389879769893139 19319366 153 18053934061958455685 19427546 62 18265615368921261101 20238998 120 17907294708796862375 20600515 1 17764889260701045542 21049683 118 18190442905422610913 21796203 349 17034755325839397275 23558518 356 18260552242524317290 23845131 108 18264770965618485265 24771293 8 17624985215054964675 283562 15 18337946913068794507 3178227 256 17689448083095584403 4058900 60 18052268297004459120 5252454 2 18262243201292502332 6442390 28 18337958870294384061 653340 110 18338799030300872544 7808743 9 18335427872222153956 9777508 108 18411138038964390512 > 550.49 9.9 7.55 1.08 8.51 5.73 0 -13.68 -0.85 -8.86 -0.82 -0.03 -0.86 1.44 > 1196.635 > 300.2 > 2 5 10 $$$$