56588853 -OEChem-05052422343D 55 59 0 0 0 0 0 0 0999 V2000 -0.8448 -5.2278 -0.6938 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7284 -1.3355 -0.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8275 -0.5151 1.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 3.9162 -0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 0.9861 -1.6211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 2.7159 0.8916 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3187 0.9175 -0.3676 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -0.2148 -0.5994 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 -0.2497 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0863 0.3933 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 1.7795 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 0.5862 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 2.1917 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3633 -1.5975 -0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4481 -0.1606 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 -1.5540 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 1.9874 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0935 2.5797 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7638 0.8350 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 -2.8662 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 -2.7370 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 0.2386 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3170 0.6885 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 2.8745 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2309 -4.0372 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 -3.9711 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 -0.0878 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1689 -0.1550 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 -0.3305 1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3234 -0.7002 2.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1886 -0.4651 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5645 -0.6405 2.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 4.8631 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8864 -0.7077 2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8944 2.6437 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9096 2.8400 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 3.6480 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0421 -0.0471 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1686 1.7236 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0684 -2.9653 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 -2.6999 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4117 0.6545 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0147 1.5406 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -4.8850 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 0.0247 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 -0.2760 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9175 -1.6368 3.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4155 -0.7686 2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0002 0.1188 3.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2178 -0.5189 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 -0.8279 3.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 5.3482 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 4.3660 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 5.6228 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 -0.9490 2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 30 1 0 0 0 0 4 24 1 0 0 0 0 4 33 1 0 0 0 0 5 22 2 0 0 0 0 6 24 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 17 2 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 25 2 0 0 0 0 20 40 1 0 0 0 0 21 26 2 0 0 0 0 21 41 1 0 0 0 0 22 27 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 25 26 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 45 1 0 0 0 0 29 32 2 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 34 2 0 0 0 0 31 50 1 0 0 0 0 32 34 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 56588853 > 1 > 1 9 6 10 14 7 13 18 11 17 8 5 12 2 15 3 16 4 > 41 1 -0.19 10 0.09 11 -0.14 12 -0.15 13 0.44 15 0.54 16 -0.15 17 0.09 18 -0.15 19 0.3 2 -0.57 20 -0.15 21 -0.15 22 0.49 23 0.28 24 0.63 25 0.19 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.56 30 0.28 31 -0.15 32 -0.15 33 0.28 34 -0.15 37 0.15 4 -0.43 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 50 0.15 51 0.15 55 0.15 6 -0.57 7 -0.66 8 0.29 > 7.4 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 10 11 13 15 rings 5 8 9 12 14 16 rings 6 14 16 20 21 25 26 rings 6 27 28 29 31 32 34 rings 6 9 10 11 12 17 18 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F7A3500000001 > 110.6403 > 45.923 > 10074138 170 18195215988821412434 10162869 55 18342167866306219293 10169797 241 17679900203651516123 1100329 8 18340199807966778036 11445158 3 18113616819622938677 11646440 116 18202847634256668680 11719270 70 18338511946291961479 12035758 1 18413385445237477000 12236239 1 17822850880191144364 12422481 6 18410294731163781283 12633257 1 18341332279400462749 12788726 201 16678658776033158172 131258 38 17023175068044655578 13140716 1 18268989963205957949 13540713 4 17978510836962610767 13540713 5 18053939829777475885 13692114 37 18129931412423078911 13726171 33 18052558839405815100 13782708 43 17167584890781836859 14020679 6 17968373545676030986 14178342 30 18198905799150971224 14466204 15 18338791213233962765 14790565 3 18195824070533396101 14863182 85 18338525123003907494 14955137 171 18408888404041108188 15081414 286 18270127811896441143 15403338 16 17096911487267612386 15927050 60 17977951516309977468 16112460 7 18198909286832564849 16728300 4 17607500468007777338 16994733 274 15410603775101891770 17913733 40 18201726115691552851 19591789 44 18267586986600979231 19611394 137 18114475512497757098 20028762 73 18201991175181744471 20600515 1 18271801350657646388 20642791 178 18409732884679669445 21033648 29 17987495109634648160 21421861 104 17614269392432476122 21781051 124 18189634790721414030 21814621 53 15697739050910232687 22149856 69 18196393459132950121 22223350 30 18056750142658807986 22311459 1 18411413978298183525 22956985 138 17758674447688459538 23558518 356 17976526527686194366 23559900 14 18201162156652581452 3178227 256 18410023143048733545 3493558 16 12894810128866114011 350125 39 18410859884282853661 392239 28 17846487128264998825 439807 62 17022914467083613777 465052 167 17967254178482678824 469060 322 18269001898825895145 5104073 3 18270402836154195681 57527306 92 15553866841729050794 > 653.12 12.59 5.11 1.67 8.06 0.99 1.57 -0.35 9.49 -1.62 -2.43 0.11 0.48 -0.07 > 1458.424 > 351.8 > 2 5 10 $$$$