56443902 -OEChem-04252404573D 50 53 0 0 0 0 0 0 0999 V2000 2.9351 -2.4954 -1.7907 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2267 3.0142 -2.0245 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0389 3.6182 -0.0998 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4034 1.4678 -0.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 0.3958 1.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8517 1.7959 0.8039 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 -1.1915 -0.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2503 -0.3379 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 -0.7963 0.0981 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8705 -0.8087 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 -1.2656 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 -0.3415 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 -0.3388 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 0.5402 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7408 -1.4675 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 0.7859 0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1315 -1.4661 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 0.7874 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -1.3756 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7281 -1.7350 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 -0.3429 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -2.1921 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4317 0.9631 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9377 -1.3123 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2895 0.0369 1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5755 0.4012 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1399 0.6923 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4645 1.4448 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0330 -0.9163 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8114 1.1711 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3797 -1.1902 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2689 -0.1465 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 2.6054 -1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 -2.3778 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 1.6750 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6361 -2.3534 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6868 1.6976 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4717 -2.7909 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 -2.6937 -1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 -1.7270 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6303 -1.1868 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7335 2.0060 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6043 -2.0329 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2281 0.3665 1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1278 2.4779 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3871 -1.7574 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5037 1.9835 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7384 -2.2152 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3178 -0.3596 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0208 2.4257 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 14 1 0 0 0 0 4 33 1 0 0 0 0 5 21 2 0 0 0 0 6 27 2 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 40 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 19 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 20 2 0 0 0 0 11 22 2 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 23 2 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 28 45 1 0 0 0 0 29 31 2 0 0 0 0 29 46 1 0 0 0 0 30 32 2 0 0 0 0 30 47 1 0 0 0 0 31 32 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 M END > 56443902 > 1 > 2 22 40 33 26 10 30 32 1 13 35 29 7 16 5 11 4 39 3 31 37 28 20 27 41 34 36 6 9 23 25 38 14 24 15 8 19 42 18 12 21 17 > 49 1 -0.08 10 0.05 11 0.17 12 0.09 13 0.12 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.44 2 -0.34 20 -0.15 21 0.54 22 -0.11 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 0.54 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.96 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.37 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.55 9 -0.57 > 9 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 11 19 22 rings 6 10 14 20 23 24 25 rings 6 12 13 15 16 17 18 rings 6 26 28 29 30 31 32 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 035D43FE00000002 > 103.4425 > 45.673 > 10076449 9 16415757523380802731 10162869 55 18412260636410446306 11135609 127 18341327894677190576 11315181 36 17917713475661585739 11409948 35 9943542790410364301 12082328 90 17917711237588270997 12522641 24 17603578617795559864 12664476 115 17676205771652159804 13533116 47 9439404601788575308 13553643 46 18187644679181350821 13617811 41 17917710197647211992 14040221 8 18114188493193072660 14117953 113 18272097089484056228 14118638 360 16630251307793758403 14142895 15 18341051912736330669 14251764 18 16988846060505247955 14251764 46 18341609304538191467 14400156 96 17822294647788374380 15554971 5 17489308526004716163 15840311 113 18260550030700127532 16120349 18 18410009953051153989 17686467 74 18040719191398506645 18335252 98 17917712379622466223 20812841 46 17894908521568444088 21049683 271 17489584563305021441 21150785 3 16128653042208008507 21781055 127 14418409941638202261 21792934 111 17385441012186347365 22149856 69 17346331344689309595 232437 2 18201718427167180258 249057 3 15913318118383299459 335507 130 18060134332148597285 4073 2 18335144232613789011 44280117 145 17846773024239987551 44880568 143 18269000787194087037 45377200 153 13182724980010079269 60111433 81 17558257990035579536 6201320 215 16444175423687520421 67123 10 18272649039799573563 9663363 56 13406795511628975274 > 635.88 35.59 2.57 1.18 52.46 1.39 0.3 7.62 -2.35 -5.09 1.27 -2.43 0.05 -1.12 > 1382.938 > 349.7 > 2 5 10 $$$$