5870 -OEChem-04262401103D 42 45 0 1 0 0 0 0 0999 V2000 -4.9401 -1.1744 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8571 -0.1348 0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 0.6758 -0.3013 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6433 -0.5947 0.2927 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5246 0.7795 0.0820 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2261 -0.4418 -0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9753 -1.8030 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9678 1.7930 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -1.7829 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 2.0683 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 -0.3164 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3372 1.1746 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 -0.7077 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 -0.3650 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 2.1624 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 0.8780 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -1.5076 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 0.9386 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 -1.4320 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5147 -0.2099 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 0.6094 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 0.7606 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 -0.3677 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 -1.8168 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -2.7366 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 2.7041 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8924 2.0584 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 -2.0095 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -2.6075 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 2.9514 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 2.0872 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6322 1.3836 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 1.5115 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -0.7587 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 0.1296 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 -1.6164 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5278 2.4451 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 2.9638 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -2.4807 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 1.8973 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 -2.3341 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 0.7897 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 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 17 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 M END > 5870 > 0.6 > 1 > 17 1 -0.57 11 0.45 12 0.06 14 -0.14 15 0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 39 0.15 4 0.06 40 0.15 41 0.15 42 0.45 6 0.14 > 1.2 > 6 1 1 acceptor 1 2 donor 5 3 4 8 11 12 rings 6 14 16 17 18 19 20 rings 6 3 4 5 6 7 9 rings 6 5 6 10 14 15 16 rings > 20 > 4 > 0 > 0 > 0 > 0 > 1 > 18 > 000016EE00000001 > 61.0299 > 30.545 > 10 15 18338223965131089192 10366900 7 17894911836470871746 10967382 1 18411419513977868614 11132069 177 18342457036940969510 11315181 36 18408040710778072568 12011746 2 18410290294008630317 12107183 9 17689996739329065258 12236239 1 17418093217343596183 12251169 10 18341895216368748814 12403259 226 18340481279171234745 12403260 363 18341047501757561637 124424 183 18187085065693785585 12507557 5 18272651255285254217 128620 24 12103847864612095762 13140716 1 18196378236634800467 13675066 3 18333735740420709082 13862211 1 18410288116629288854 14115302 16 17313114067658656374 14790565 3 17760933235872838852 15099037 51 18408882923720737541 15196674 1 18411418384343453924 15375358 24 18412544284440304598 15442244 35 18411982455267528236 15536298 74 18343019995115008348 16945 1 18266748058928357437 17349148 13 17918274263943573687 17492 89 18193838377749879411 17802600 8 18411979186997914957 17804303 29 18411703196494273645 1813 80 17385724682213093092 19141452 34 18343301487366819711 200 152 18060697290955560605 20028762 73 18130504257828312535 20510252 161 18200877266454027793 20645477 70 18341894052601774190 21029758 11 18342453729673999593 21033648 29 17774706602472286504 21267235 1 18411426115617175454 21279426 13 18120933906312503461 21421861 104 17824536371286834754 221490 88 18263650730277627426 22854114 59 17989486325081643434 23402539 116 18342167856381395533 23559900 14 18341887519713943232 26918003 58 17894348886907833970 2748010 2 18339088072756615109 3004659 81 18187649051610375846 335352 9 18411136892165983365 34934 24 18410286987242690078 350125 39 18411703192879872657 351380 180 18410291415290441383 3545911 37 18272652359234345334 4214541 1 18411136922394271293 4921388 177 15936704747427002913 5104073 3 18411981338565443594 69090 78 18343017804808619327 7364860 26 18268992162414310440 8809292 202 18260270771457036475 9709674 26 18411425020268802135 > 399.85 9.65 2.12 0.85 4.06 0.38 0.29 -1.09 0.62 -0.26 -0.16 -0.44 -0.13 0.29 > 876.644 > 216.5 > 2 5 10 $$$$