5213858 -OEChem-04242407203D 73 77 0 0 0 0 0 0 0999 V2000 3.4169 -4.4857 0.9109 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0835 -2.8742 -0.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4506 -0.4982 0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 4.4031 0.9632 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 6.7543 0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 -1.5254 -0.7157 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 -2.1710 -0.3926 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 0.7828 -0.4019 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3486 1.9187 -0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -2.4102 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 -1.7037 -1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6229 -2.1160 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0809 -1.3937 -1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9455 -0.3699 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 -2.3937 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 -0.4582 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 -3.5491 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 -1.4476 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0073 0.7498 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -1.6744 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 1.8717 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6694 -3.7580 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3926 0.7016 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1608 -1.6567 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 -1.6933 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 -0.5038 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5964 -2.8117 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 3.1273 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 3.1637 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 4.3075 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 -5.5277 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 4.3801 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 -3.8886 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 5.5239 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0427 5.5603 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9682 -0.6632 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9667 -4.7380 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5238 3.1536 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 7.9135 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -3.4538 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4881 -2.2815 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 -1.0645 -2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5332 -2.7417 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 -2.8125 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -1.1091 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1953 -0.3220 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 -1.6426 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 -0.5284 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 -2.6096 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0163 -4.6550 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9442 1.6236 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8828 -0.9183 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6574 -2.9738 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4485 2.2265 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 4.3104 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6255 -5.1160 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -6.1181 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 -6.1824 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -4.5096 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3929 -3.4489 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 6.3994 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6034 -1.5916 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6903 0.1904 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0587 -0.7103 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7806 -4.1263 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3371 -5.1891 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7380 -5.5349 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5415 3.3593 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 2.4724 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9872 2.7023 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6441 8.7712 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 8.0939 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 7.8692 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 31 1 0 0 0 0 2 25 1 0 0 0 0 2 33 1 0 0 0 0 3 26 1 0 0 0 0 3 36 1 0 0 0 0 4 32 1 0 0 0 0 4 38 1 0 0 0 0 5 35 1 0 0 0 0 5 39 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 14 2 0 0 0 0 8 21 1 0 0 0 0 9 19 1 0 0 0 0 9 21 2 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 22 2 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 20 49 1 0 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 54 1 0 0 0 0 30 34 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 35 2 0 0 0 0 33 37 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 M END > 5213858 > 1.2 > 1 3 5 12 15 16 11 7 9 14 4 13 6 2 10 8 > 45 1 -0.36 10 0.37 11 0.37 12 0.37 13 0.37 14 0.41 15 0.1 17 0.08 18 -0.15 19 0.31 2 -0.36 20 -0.15 21 0.62 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 0.08 33 0.28 34 -0.15 35 0.08 36 0.28 38 0.28 39 0.28 4 -0.36 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.84 61 0.15 7 -0.84 8 -0.62 9 -0.62 > 10.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 3 6 8 14 cation 3 8 9 21 cation 6 15 17 18 22 24 27 rings 6 16 19 20 23 25 26 rings 6 28 29 30 32 34 35 rings 6 6 7 10 11 12 13 rings 6 8 9 14 16 19 21 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 004F8EA200000001 > 195.0025 > 66.161 > 10050765 1 18267588095589284191 11059845 2 17038357923808197482 11062273 19 18270684298293217381 11297750 10 18259978297981645925 11411753 3 17824252917032372215 11763715 3 18265355952933668814 12788726 201 18048056089485390222 14394314 77 18267026060089201387 14937079 2 18412548679099495513 15200665 1 17474949823041823835 15320467 1 18194678396786967968 15400415 2 17546162369396491453 15684970 41 18334301984989301803 15927050 60 17693098878179935182 15968369 26 18045208590529354461 19319366 153 17621880216262394887 21033650 10 17832733187649332302 21133410 221 17265200504365269312 21796203 349 18048071590697738179 22956985 138 18263925612680200199 23559900 14 18410003373789159843 3383291 50 16465858213092099787 3418910 222 18411144624151334798 3534868 343 18263374594410172158 469060 322 18127141770601482210 5171179 24 18191031294947698755 550186 72 18338793408436660734 6673363 416 18338812152502343454 6700243 42 17843707477376941046 6703917 75 17255980386043631693 9896288 288 17688313387212179875 > 753.33 13.64 11.7 1.04 1.94 23.46 0.1 -23.82 -3.1 -4.42 -1.83 -0.2 -0.3 1.15 > 1638.064 > 410.4 > 2 5 10 $$$$