16194424 -OEChem-04272400093D 44 48 0 0 0 0 0 0 0999 V2000 -3.4929 -0.2126 -1.9604 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9469 -0.2986 1.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 1.0373 -3.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 0.9236 1.0468 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 0.5437 -0.4631 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 0.3130 0.4292 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 0.4615 -2.8116 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 1.1917 1.2026 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 1.9017 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 -0.4238 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 1.1674 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 1.5827 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6416 1.4595 2.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 3.0796 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 0.9768 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 2.7997 2.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 0.3211 -1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 -1.4174 1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9815 -0.7729 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2459 0.8877 -2.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -3.1096 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6377 -0.0822 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -2.7603 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 -2.1160 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8934 -0.4124 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 -4.5454 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1026 -0.8398 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9539 -0.9988 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2042 -0.6571 2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 1.7267 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1729 0.8577 2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 4.0375 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 3.4985 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 -1.1640 2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 -0.0166 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 -3.5252 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -2.3757 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 -4.8617 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 -4.7141 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 -5.1836 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3560 -1.0191 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 0.9880 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9847 -1.3219 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4075 -0.6184 3.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 20 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 22 2 0 0 0 0 7 17 2 0 0 0 0 7 20 1 0 0 0 0 8 15 2 0 0 0 0 8 42 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 18 23 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 35 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 27 2 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 28 29 2 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END > 16194424 > 0.8 > 1 9 10 4 5 7 11 3 6 8 2 > 41 1 -0.28 10 -0.02 11 0.03 12 -0.11 13 -0.3 14 -0.15 15 0.49 16 -0.15 17 0.64 18 -0.15 19 -0.15 2 -0.28 20 0.77 21 -0.14 22 0.68 23 -0.15 24 -0.15 25 0.05 26 0.14 27 -0.15 28 -0.15 29 -0.01 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.33 41 0.15 42 0.4 43 0.15 44 0.15 5 -0.06 6 -0.49 7 -0.66 8 -0.85 9 -0.2 > 3.2 > 12 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 acceptor 1 7 donor 1 8 donor 3 5 8 15 cation 5 1 5 6 17 22 rings 5 2 25 27 28 29 rings 5 4 9 13 14 16 rings 6 10 18 19 21 23 24 rings 6 5 7 11 15 17 20 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00F71B7800000001 > 88.3932 > 60.993 > 10190108 129 18272370889191282864 10928967 22 18189608354702153331 10981352 41 17677903499526680139 1200032 147 16843901960367564024 12035758 1 18266150960739655248 12128747 34 18265042532285550965 12422481 6 17969484073820873131 12596602 18 17917149524290012963 12633257 1 17489300867603234927 12655364 131 10564698106066916169 12778500 126 18201450138245984017 13383661 66 17974021556593986802 13533116 47 18413112770901982899 13583140 156 18271229578261364621 13773456 73 14979953683811164567 13965767 371 16701727337421698872 14251740 57 18187372038582556867 14950920 106 18202848747265023971 15142526 21 17339825775048645008 15238133 3 14836119983691632834 15342816 4 15864063269638672852 15392192 104 17971764517499202195 15475509 35 18410584989232697107 15484559 13 15360543152480830342 15664445 248 16660653968184992588 17492 54 16589461685893631470 19026451 147 15863792790289871446 19246450 95 17271446794850853323 19319366 153 17844237634981003792 1979834 28 18113899415923326571 20505436 4 17345469478350714188 20775530 9 18193831536215240590 212916 134 14764624214278195887 21421861 104 17775283863568025752 21796203 349 18128802076800732162 22182313 1 17677311871538059135 22440779 20 17826812338217018245 23559900 14 17241057590844897511 239999 70 16733274567694522076 244849 19 18191563311997917613 25222932 49 17843682420585357263 27425 322 17699006515749741500 3117164 225 18128821850523740257 3178227 256 18339352059655463360 3459 39 15267343986061293105 345986 75 17703507684087129690 437795 139 16663166180778262978 46194498 28 17168435938166618990 484985 159 17039791660910855746 5104073 3 17346042281196248879 563151 74 18129654335064864682 58260988 521 18188471538058135008 6823239 73 17312825974079164514 7808743 9 15409760574068555576 86090 222 18113904848841536283 960060 61 13334733557349688321 > 564.01 13.05 3.5 2.74 25.14 2.7 -1.63 6.92 7.99 -8.15 1.16 0.81 -1.06 1.69 > 1250.435 > 305.5 > 2 5 10 $$$$