205969 -OEChem-04242421493D 49 52 0 1 0 0 0 0 0999 V2000 -5.3213 -0.4684 -0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 0.4441 -0.1272 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0562 -0.7709 0.2504 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4173 -0.5640 -0.4158 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3148 0.3360 0.4692 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1244 0.7110 0.0934 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8416 1.8092 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 1.9021 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -2.0741 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 1.4268 -0.1671 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8872 -1.0713 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 -1.6459 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 -2.2470 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 0.4936 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2885 0.5471 2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 0.7797 1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 -0.8161 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7338 1.1734 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 -1.3094 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 1.5608 -1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 -0.2165 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 0.3826 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 -0.8228 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2022 -0.4319 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8554 2.0089 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 2.6259 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 1.9392 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 2.8469 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -2.9307 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -2.0844 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 2.4089 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3011 -2.4341 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6204 -2.0907 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 -2.3739 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 -3.1801 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1973 1.2723 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 0.2897 2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5309 -0.0714 2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 1.5901 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 0.8141 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 -0.0810 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 1.6792 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -1.2295 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3827 1.8960 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 1.2899 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 -2.3163 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 1.9931 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2795 0.5984 -2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 2.2351 -2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 17 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 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 M END > 205969 > 0.6 > 1 2 > 14 1 -0.57 11 -0.28 12 0.14 13 0.14 14 -0.29 17 -0.29 18 0.06 19 -0.14 21 0.49 36 0.15 43 0.15 46 0.15 5 0.14 6 0.14 > 1.4 > 5 1 1 acceptor 5 4 6 12 14 17 rings 6 2 3 4 6 7 8 rings 6 2 3 5 9 11 13 rings 6 5 10 11 18 19 21 rings > 21 > 6 > 0 > 0 > 0 > 0 > 1 > 5 > 0003249100000001 > 69.4591 > 25.473 > 10366900 7 17530970176241445185 10498660 4 18113893819217384956 10646746 165 18408039598196621252 10863032 1 18272932708718432995 10967382 1 18410012147620965742 11132069 177 18410851096589166723 11370993 70 18340762732029102075 12011746 2 18412270536394641814 12236239 1 17632581539333377793 12403259 226 18409162199352660045 12403259 415 18411413999166481592 12403260 363 18408600336099590188 12403814 3 18040997324204722437 12592029 89 18259982652387764227 12670546 56 16226040059829442548 13140716 1 18046902955127464267 13224815 77 18131626785868224648 14223421 5 18051134984310286184 15099037 51 18408606967497446807 15196674 1 18411139112658579358 15536298 74 18272369780324237698 15848702 151 17988370264734068159 16752209 62 18187642479450407528 16945 1 18124601039526229266 17349148 13 18201718435883228242 17802600 8 18408039615202443204 18186145 218 18340482283565470764 19591789 44 18337108969059734903 19862831 5 18273497853442262626 200 152 17775286062427646887 20645477 70 18060706065879916278 21267235 1 18340498814984484807 221357 26 18412823569078666029 221490 88 18265904724946370314 23402539 116 18202281364229859908 23419403 2 14762356076066843527 23493267 7 17313679135431862024 23557571 272 18334297522475621517 23559900 14 18271525398723716896 2748010 2 18411986862326129414 2871803 45 18408038498526932879 296302 2 15285361725374823058 3004659 81 18260554373466438782 3286 77 17561363955231121992 3323516 105 18342171163706686161 335352 9 18339083683294776927 350125 39 18409453561887489397 4028521 119 17967807237332035565 495365 180 17561073744370253970 5104073 3 18413109441901428315 59755656 215 18334854966581448181 69090 78 18411417327903013247 9709674 26 18267024036341914178 > 426.3 8.69 2.13 1.18 0.05 0.36 0.33 0.31 -1.63 -0.02 -0.18 0 -0.38 0.52 > 918.375 > 234.2 > 2 5 10 $$$$