102146 -OEChem-05082414593D 55 58 0 1 0 0 0 0 0999 V2000 -5.0643 -1.0228 0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7581 0.0883 -0.9704 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 0.6870 -0.0928 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6227 -0.6212 0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4160 0.6553 0.4966 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3797 -0.5310 -0.1408 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0143 -0.2276 -0.4468 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8571 -0.6490 0.4068 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8632 -1.7514 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 -1.8678 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 1.7684 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3407 2.0003 0.3471 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1947 1.2399 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 1.8729 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 0.7275 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7839 -0.9925 1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 -1.6276 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1435 -0.3198 -1.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 -1.1899 1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 2.5257 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 -1.5649 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 0.9544 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 -0.1544 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 0.8286 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4998 0.4753 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 -0.3024 -1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8258 -1.5727 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 -2.7089 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 -2.2589 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 -2.6263 -0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6022 2.7348 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 1.9154 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2031 2.7613 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8617 1.3094 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6385 1.8629 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 1.7127 2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 2.8252 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -0.2470 2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3067 -1.9505 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -1.0992 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 -1.3945 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 -2.6614 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1375 0.0168 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4001 0.2834 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 -1.3578 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 -0.6381 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -2.2455 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9006 -1.1176 2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 3.4645 -1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 1.8228 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 2.7405 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8962 -1.9471 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 -2.2025 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4527 -1.9168 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2139 1.9466 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 52 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 20 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 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 22 2 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 M END > 102146 > 0.6 > 1 > 11 1 -0.68 14 0.14 15 -0.28 2 -0.57 21 0.06 22 -0.14 23 0.49 52 0.4 55 0.15 7 0.28 8 0.14 > 1.8 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 7 11 13 rings 6 3 4 5 6 9 10 rings 6 5 6 8 12 14 15 rings 6 8 15 17 21 22 23 rings > 23 > 7 > 0 > 0 > 0 > 0 > 1 > 5 > 00018F0200000001 > 82.9324 > 35.614 > 10366900 7 17603583071328557083 104564 63 18339359634996701361 10498660 4 18040991813112965325 10759866 29 17750509577381827960 10967382 1 18412823611716972467 12011746 2 18409726257686965445 12236239 1 18040716948671165102 12403259 415 18409721868557806533 12553582 1 18341040874126995793 12788726 201 18127411142155176609 13140716 1 17906162206992347937 13224815 77 18186799175385232131 13544653 18 18342746191145145064 13583140 156 17385719223278082467 14790565 3 17620764877074413393 15196674 1 18413108333704848040 15536298 74 18201714089476642568 15848702 151 17703516505986884958 1601671 61 18412264999854840200 16752209 62 18341603781178269017 16945 1 18270958071723769912 17349148 13 17632577175651854023 17357779 13 18410000027334358013 17804303 29 18344146994586551097 18186145 218 18187636990861790403 19591789 44 18339923710321049526 19862831 5 18410008844780539634 200 152 17989768895006008763 20645477 70 18339073903675504928 20775438 99 16693249162363606359 20871999 31 18409448055274939020 21033648 29 18339631313495810545 21267235 1 18341622528657930743 21285901 2 18339643317660020628 221357 26 18343016692628191997 221490 88 18267026239612430618 22182313 1 18265027241600713780 22393880 68 18338784672341136445 23402539 116 18342455911664806422 23419403 2 15143820550092250732 23493267 7 18113057133807485082 23559900 14 18059846303126022880 2748010 2 18410283705518371913 2871803 45 18334574620970152436 296302 2 15864069866660713122 3004659 81 18336270029736497238 3286 77 16343410752630244722 335352 9 18269837510529964989 34934 24 18260829263366370704 350125 39 18341055142821178209 4340502 62 16588034471727612194 474 4 17603876649712979412 5104073 3 18341612590098126122 7364860 26 18200027490163651384 9709674 26 18267580380920282587 9981440 41 17257367973722845200 > 461.59 9.5 2.26 1.27 1.9 0.66 0.09 -1.42 -2.58 0.17 -0.04 -0.39 -0.18 0.01 > 986.849 > 255.3 > 2 5 10 $$$$