70569011 -OEChem-05062410553D 57 60 0 1 0 0 0 0 0999 V2000 1.0326 0.4884 1.2057 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 -2.9261 -0.3711 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9782 -1.5860 0.6592 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3757 -0.0515 1.7836 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 2.9189 0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5760 -0.3570 -0.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1103 2.1713 0.3897 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9141 0.8005 1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 0.1372 -0.3463 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1409 -0.9784 0.0621 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2410 -0.8283 -0.5895 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8796 0.5452 -0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3990 -0.3614 0.3953 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9276 -2.2673 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 1.4645 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4031 -1.8934 0.1193 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1177 1.7177 -0.4282 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3365 0.7152 -0.7678 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1494 -2.0064 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 0.2104 -1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -1.8604 -0.8005 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1467 -0.5403 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 0.2936 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9951 -2.7473 1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.8568 -2.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 1.9768 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -0.4817 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7691 1.7876 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 2.0214 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 0.7799 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9701 -0.9261 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1216 -0.8525 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 -2.5986 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -3.0809 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 1.4944 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 2.3120 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9696 -2.1220 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 1.9107 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 -2.9521 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -2.1022 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -0.7017 -2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4633 0.3747 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 1.0393 -2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 -1.9344 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 -2.4357 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0249 -3.7999 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4033 -2.6878 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 0.0363 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3258 0.8771 -2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 1.7861 -2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 -0.6024 2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 2.9351 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 3.6339 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 2.3055 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1984 2.0996 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 2.9645 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1267 3.1417 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 21 1 0 0 0 0 3 27 1 0 0 0 0 4 13 1 0 0 0 0 4 51 1 0 0 0 0 5 17 1 0 0 0 0 5 53 1 0 0 0 0 6 23 2 0 0 0 0 7 28 1 0 0 0 0 7 57 1 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 24 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 M END > 70569011 > 0.8 > 1 2 > 25 1 -0.34 12 0.34 13 0.34 17 0.28 18 0.28 2 -0.34 21 0.48 22 -0.28 23 0.45 26 -0.29 27 0.16 28 0.34 29 -0.14 3 -0.15 30 0.54 4 -0.68 5 -0.68 51 0.4 52 0.15 53 0.4 56 0.15 57 0.4 6 -0.57 7 -0.68 8 -0.57 > 3.4 > 12 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 5 9 10 13 14 16 rings 6 11 12 18 19 21 22 rings 6 18 22 26 27 29 30 rings 6 9 10 11 12 15 17 rings > 30 > 9 > 0 > 0 > 0 > 0 > 1 > 3 > 0434CC3300000001 > 99.8722 > 61.001 > 10366900 7 12247676084506124623 10863032 1 18410022052269328567 10906281 52 18260843626201381476 11405975 8 18114186345376634139 11578080 2 17274239765054865593 12236239 1 17632854218216949559 12403814 3 17748824146489559909 12422481 6 18335416855261189672 12553582 1 18267606717406527621 12633257 1 17240762921127344774 12788726 201 17274831211631376112 13140716 1 18408887317240555834 13224815 77 18339931501307283054 13583140 156 17988641956044063323 13782708 43 16443360801218755601 14223421 5 18341612560698102950 14790565 3 17905334275254318108 15142383 8 16733256859507346517 15196674 1 18410294743579015367 15238133 3 18336274457230620613 15788980 27 16877938373465138669 17349148 13 18410567396740197556 17980427 23 18041276694616044044 1813 80 17168143434214805068 20511986 3 18059841853555273307 20715895 44 18265895766040489525 21279426 13 18266740178233263685 21421861 104 18114734924670488762 21452121 103 18341328920735985146 21859007 373 17533484648135050957 22182313 1 18115298956528205916 23559900 14 18339928112942343302 3004659 81 18186525401622448084 335352 9 18410576141272552503 34797466 226 15625944308332989752 34934 24 18342453738089666127 350125 39 18410294684209135140 3633792 109 18338506436397813309 3680242 22 18261954042228779154 392239 28 18341612654976244346 4073 2 18260833730048274634 4340502 62 18343584048859193989 460360 51 18338255807227090113 5104073 3 18408606971845337643 59755656 215 18411422778754582422 6004065 56 18129083671819787917 633830 44 16732990863698031381 9709674 26 18340492170575197543 > 566.22 11.68 2.83 1.28 1.95 0.57 -0.31 -1.79 3.41 0.56 0.25 -0.32 -0.09 0.54 > 1237.436 > 307.8 > 2 5 10 $$$$