658669 -OEChem-05092405543D 45 48 0 0 0 0 0 0 0999 V2000 1.2847 1.3033 0.6546 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 0.0814 0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9114 1.7682 1.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9492 0.3615 -0.1468 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 -2.0465 0.3833 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6025 -1.9894 0.2926 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6487 1.1676 -0.4547 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 -0.0522 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3022 1.7038 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9981 -0.5454 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9267 -0.8865 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 0.3946 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 0.8259 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 -1.3434 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -1.7613 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 -1.2695 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1038 2.7005 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3829 -1.4983 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4215 -0.4062 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 0.9661 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 -0.8132 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8965 -0.7290 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1666 -0.0871 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2376 1.2877 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3461 -0.8298 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4881 1.8599 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5471 -0.1627 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 2.0144 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3623 1.7303 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7451 -1.0838 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8937 0.0306 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 1.8392 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0025 -2.0725 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7001 -2.7701 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 -2.2728 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 2.7633 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7065 2.4250 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4148 3.6997 -0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7224 -0.9443 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5534 -2.1377 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2023 -2.1478 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3581 1.9218 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3444 -1.9019 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5925 2.9255 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4899 -0.6991 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 26 2 0 0 0 0 7 27 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 18 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 658669 > 0.8 > 3 7 9 8 2 4 5 1 6 > 33 1 -0.23 10 0.37 11 0.03 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.18 19 0.06 2 -0.28 20 0.71 21 0.43 22 0.43 23 0.05 24 -0.15 25 -0.15 26 0.16 27 0.16 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.84 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.34 6 -0.34 7 -0.62 8 0.1 9 0.37 > 5 > 7 1 3 acceptor 1 4 cation 1 7 acceptor 5 2 5 6 21 22 rings 6 1 11 12 16 19 20 rings 6 7 23 24 25 26 27 rings 6 8 11 12 13 14 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000A0CED00000003 > 83.5948 > 35.55 > 10066227 112 18410292527687412845 106641 1 10087632698450731614 10670039 82 18262230033408361557 10835480 77 18411418453416780776 10906281 52 18059593368407090147 11135609 127 18337669849303455428 11315181 36 17775006808334170027 11578080 2 13986096404970984524 11719270 70 18201998811971355686 12236239 1 18260830423366360050 125118 31 18259988184432495100 12516196 113 17632576050022178521 12616971 3 13045946840735240891 12788726 201 18130506319142536921 12838862 33 18129928023403120770 13668630 136 15554448522367275589 13914758 101 18114180792221303872 14251752 14 18408602547986518826 14251764 18 18261107470068349155 14556957 393 16630259077231576017 14933364 13 18408041818737054261 15048467 5 18259984877243821295 15131766 46 17899984026278160508 15183329 4 18343301440528134113 15475509 35 12103295837646998924 15840311 113 17822013137618300044 15849732 13 17561360686481519605 18608769 82 18335144250146930323 19611394 137 17823151184562632619 20281389 69 17967811643515034301 21150785 3 17274820259954841887 21236236 1 17988931016149797065 21279426 13 18268994177032949781 21315763 28 18408885135322874782 21424621 283 17676205758376796105 21792934 111 18272641343307895968 22224240 67 13190342383413123401 23559900 14 18200305649309649809 255183 451 17843412774455495974 3004659 81 18408039606886867224 3009799 131 18130786754594704011 335352 9 18413389847811044294 3545911 37 18412825793982501363 4073 2 18113903813664558362 4098825 35 18261107456850832693 4325135 7 18343865507178288068 4340502 62 16877659067784841474 504579 68 18342188773721778132 59755656 215 18412830153422065558 59755656 520 17894344497378138547 6328613 192 18410014351261416209 > 518.12 22.62 2.17 0.78 8.68 0.59 0 5.05 3.44 -1.43 0.13 -0.32 0.12 0.24 > 1138.866 > 279.4 > 2 5 10 $$$$