60193132 -OEChem-05042411093D 53 56 0 1 0 0 0 0 0999 V2000 -2.9220 -1.6906 -1.2452 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7813 0.5934 2.5798 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 -0.8022 -3.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -3.0373 -0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 -1.4259 -2.5815 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 -0.6850 -0.9384 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0232 1.2594 1.8714 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 -0.1896 -0.3033 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2022 -0.8082 -1.5627 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8873 -0.5707 0.4008 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8242 1.3145 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 -0.0503 -2.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 0.4452 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 1.7279 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 -1.0067 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 2.2562 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 3.0830 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2099 3.6115 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 0.7550 0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4592 -1.7368 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6097 0.2638 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4836 4.0248 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3725 -1.1962 1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5229 0.8042 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 0.5903 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9044 0.0743 1.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3434 -0.3579 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 -1.4515 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6776 -0.1738 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9483 -2.3610 1.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6471 -1.0832 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2825 -2.1767 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -0.8438 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0796 -1.8649 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 -1.5472 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 0.0767 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 0.9265 -2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1256 1.9833 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6007 -0.3062 -4.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 3.4273 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 4.3453 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 0.1756 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 -2.7266 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 0.8459 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7397 5.0802 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6692 -1.7635 2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9362 1.7938 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 1.2110 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9506 -1.6489 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9809 0.6732 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 -3.2155 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6860 -0.9400 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0373 -2.8853 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 26 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 32 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 60193132 > 1 > 1 5 20 19 14 21 8 3 17 4 11 13 2 22 12 18 6 7 15 9 16 10 > 48 1 1.45 10 0.49 11 -0.11 12 0.28 13 0.38 14 0.03 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.18 26 0.19 27 0.03 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 38 0.15 39 0.4 4 -0.65 40 0.15 41 0.15 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 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.75 7 -0.56 8 0.11 9 0.31 > 6.8 > 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 16 17 18 22 rings 6 15 20 21 23 24 26 rings 6 27 28 29 30 31 32 rings > 32 > 3 > 0 > 1 > 0 > 0 > 1 > 1 > 0396796C00000001 > 81.8783 > 45.692 > 10622 236 17769915089976758934 11456790 92 18201734972551596585 11991303 11 17462834386020661708 12107183 9 18413394254273299731 12422481 6 17917433103109550052 13540713 5 17985545795740833413 13631057 29 8358246043705271441 13673619 4 17457780098317427542 13726171 33 12974148645895608935 13782708 43 17095513003251126818 14251764 30 17458063772312222978 14675019 173 17530686489763552189 15021287 119 18342172297441103781 17492 89 18048595112334572667 17980427 23 17775283893569701285 19246450 95 18270122293021786633 19301679 30 18264774255722157562 20554085 129 15913332360136527259 22440779 20 17531234037605040829 2838139 119 12103843458445389114 3552219 110 17895489050786481132 4258327 124 11167356480160476474 4366758 6 16988839441986785149 437815 12 17894633660203150368 44880168 125 17560794378676589174 46194498 28 16732979852303965326 463206 1 18260541269252472722 504843 32 17539115169834966340 5104073 3 17916304016242028379 513202 73 18261108522134928584 6009941 240 17458904821693569861 6058803 2 17840304746418160877 6703917 75 16818290112588550156 7226269 152 17418097619985723051 999808 66 17821451248432162251 > 627.55 16.98 3.38 2.34 15.56 3.07 -1.87 -12.8 10.58 2.65 0.2 -3.41 -0.8 -1.63 > 1347.755 > 347.6 > 2 5 10 $$$$