374262 -OEChem-04252403573D 41 42 0 0 0 0 0 0 0999 V2000 -0.5953 2.3422 -0.8233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 -2.4960 0.7378 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 -1.5819 -1.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 0.4132 -0.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 1.5829 0.6289 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 -2.1787 0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 0.0966 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 0.8662 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 1.0966 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -1.1124 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3872 0.9859 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 -0.2745 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 1.2290 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -1.3851 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 2.0344 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1722 -0.4911 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8579 1.8432 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7381 0.6208 1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6561 1.8162 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0872 0.5552 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 -2.3426 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -3.6203 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 1.7944 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 0.1034 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 0.1731 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4709 1.8407 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3642 0.9101 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9985 3.0275 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5327 -1.4658 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 -2.9826 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7435 2.5836 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2954 0.9349 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 2.2655 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 0.6129 2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5853 0.9082 2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 -0.3965 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3692 2.6305 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1363 0.3863 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 -3.5319 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 -4.4494 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2438 -3.8211 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 27 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 6 30 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 374262 > 0.8 > 2 13 3 24 32 8 6 31 21 7 1 14 26 22 19 4 27 29 10 5 28 33 25 12 16 20 23 17 18 9 11 15 30 > 28 1 -0.57 10 0.12 11 0.09 12 0.09 13 0.47 14 0.47 15 -0.15 16 -0.15 17 0.27 18 0.27 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 0.06 27 0.4 28 0.15 29 0.15 3 -0.57 30 0.37 37 0.15 38 0.15 4 -0.87 5 -0.81 6 -0.54 7 0.11 8 0.37 9 0.27 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 6 donor 6 11 12 15 16 19 20 rings 6 7 10 11 12 13 14 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 19 > 0005B5F600000002 > 83.7132 > 45.693 > 10366900 7 18131060559039886233 10967382 1 18335711507466635367 11112241 14 17202752838684029848 11132069 177 18335706065273793749 11680986 33 18335714792858381187 12236239 1 17458343087195021548 12403259 415 18189621532199199349 12592029 89 18410572869093106842 12788726 201 17248101234100123706 12839892 36 18337099155323071482 13140716 1 18049452740442169313 13540713 4 18189907422465223247 14178342 30 18262524809186611731 14341114 328 17749663082530907712 14466204 15 18412821408752801568 14790565 3 18192719058154908148 15196674 1 18336552595507819605 15219456 202 18411704244703339407 15375358 24 18409450284515913885 15536298 74 18339929195310563879 16945 1 18262817271153356615 17980427 23 17968661651944921204 1813 80 15864067642374173078 18785283 64 18336825287208020074 18915476 22 17632311050851518302 19784866 170 18409732876147243676 212916 134 18200579406741325680 21452121 103 18338232652736578987 21859007 373 17098323213164215173 22182313 1 18267327433032397687 22224240 67 18271240629053526481 2334 1 18334865966008439247 23402539 116 18337382846529040269 23559900 14 18123189009072720102 2748010 2 18189625951746498335 335352 9 17758965818648478909 3411729 13 18409445856805675554 34934 24 18412824685986330263 350125 39 18120662331304228380 4093350 32 17274268236340355333 495365 180 17988355966793233622 5104073 3 18264217915912906577 5265222 85 18123480629927579684 5385378 56 18342464703357392506 58807428 26 18260824899806445666 59554788 281 16950287295256035211 59755656 215 18339647746325144876 7364860 26 18268712718772293710 9709674 26 18408893919058872991 9862522 239 18338220652724528532 9981440 41 18408886273484414819 > 420.2 10.4 3.23 0.97 4.82 2.48 -0.13 -7.18 -2.68 1.76 0.36 0.74 0.01 1.08 > 893.946 > 233 > 2 5 10 $$$$