56690390 -OEChem-05132417153D 64 68 0 0 0 0 0 0 0999 V2000 -2.0553 -4.4756 0.9084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5579 -3.7162 -0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -0.5700 -0.1832 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -1.0819 0.5604 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 0.9576 -1.2252 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 0.4350 -1.5316 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 0.2715 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 -1.2649 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 -0.5108 1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 -2.0126 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 -0.2437 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 -0.4874 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 -1.1538 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 -0.7574 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 1.2277 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7673 -0.1440 1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 -0.2349 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 -2.4031 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 2.5481 -2.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 -1.6420 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2337 -3.2673 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 3.4429 -1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4853 -2.8861 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9845 0.4521 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3952 0.3611 -1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2985 0.7046 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5573 3.8039 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 2.9873 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8091 4.9542 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7387 -4.7868 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 3.3212 2.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4581 5.2882 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3323 -3.5884 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 4.4717 2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 0.5988 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 1.1676 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 -0.5288 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 -1.9929 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 -1.3261 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 0.1434 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 -2.4957 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 -2.8228 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5488 -0.3448 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5072 -0.4809 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 -2.6578 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 3.0853 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 2.3680 -3.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 -1.3604 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 2.9536 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0679 4.3622 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6895 0.7166 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6400 0.5586 -2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2465 1.1681 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5467 2.0935 0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4918 5.5971 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0276 -4.8434 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -4.0989 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7809 -5.7845 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 2.6864 3.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 6.1837 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1441 -4.3198 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7670 -2.5861 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7187 -3.7934 2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 4.7318 3.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 30 1 0 0 0 0 2 23 1 0 0 0 0 2 33 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 16 24 1 0 0 0 0 16 43 1 0 0 0 0 17 25 2 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 22 27 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 32 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 34 2 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 56690390 > 1 > 5 60 24 65 45 34 39 12 7 49 56 64 67 38 58 18 10 25 21 46 4 51 66 54 36 47 40 16 15 43 55 62 68 9 53 63 23 35 13 33 69 29 14 19 48 20 11 61 3 37 50 8 52 26 57 17 59 44 32 27 41 22 31 2 42 1 28 30 6 > 45 1 -0.36 10 0.37 11 0.41 12 0.1 14 0.31 15 0.48 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.36 20 -0.15 21 0.08 22 0.14 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.84 30 0.28 31 -0.15 32 -0.15 33 0.28 34 -0.15 4 -0.84 43 0.15 44 0.15 45 0.15 48 0.15 5 -0.62 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.62 60 0.15 64 0.15 7 0.37 8 0.37 9 0.37 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 4 cation 3 3 5 11 cation 3 5 6 15 cation 6 12 16 17 24 25 26 rings 6 13 14 18 20 21 23 rings 6 27 28 29 31 32 34 rings 6 3 4 7 8 9 10 rings 6 5 6 11 13 14 15 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 036106D600000005 > 147.8091 > 50.928 > 10816530 145 18262806284183928243 10937287 8 17979353058126516248 11049842 53 17977923719461103162 11297750 10 17756415321087601831 11331351 85 18199764698685191887 11456790 92 18118140267655628571 12788726 201 18261663848358220306 14068700 675 18042964461764806022 14565420 104 17693385443051918889 14713325 29 18272090465721520564 14790565 3 17835242242585746204 15131766 46 15551890070151400808 15160630 1 18044387020091304586 15200665 1 18191581943713207723 15463212 79 18194962946126852025 16114785 44 18339935813849951219 16728300 4 14367431552598286682 18393751 57 17977956683277369529 19319366 153 17551228467667724081 21120745 212 18266194970162254405 21772528 278 17557449607811255176 21796203 349 17681303231928529947 22956985 138 17326608605837127491 249057 25 17676202495077084756 283562 15 18336818715728969223 3418910 222 18263649644749096036 4258327 124 18113624443385535348 4616759 239 18189317126639879400 469060 322 18189059686216189117 550186 7 18130508543692963950 5912855 24 18335703793605515634 6673363 416 18120947359358831140 7288768 16 18055920892043661665 9555976 147 18265314154971009250 9849439 229 17980198582674336172 > 668.04 12.91 7.53 1.94 31.03 2.94 0.14 -1.24 0.22 -15.08 4.06 -0.84 1.69 0.03 > 1456.231 > 361 > 2 5 10 $$$$