73481 -OEChem-04232418013D 85 91 0 1 0 0 0 0 0999 V2000 1.0657 0.5030 -0.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8954 0.6747 1.4918 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 3.3420 -1.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 0.8918 -1.8439 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4738 -1.2208 -0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5081 0.4028 -0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 3.6313 1.2798 N 0 0 2 0 0 0 0 0 0 0 0 0 2.1426 -5.4590 -0.2799 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4823 2.6384 0.2779 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1508 -4.3699 -0.4640 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9740 2.8021 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 4.9987 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 -3.0128 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 4.0455 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 5.1879 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 2.6708 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 -5.4766 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 -2.9236 1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -4.1560 1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1649 -4.7692 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 1.7275 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -1.8328 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 3.2820 2.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 4.2056 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6159 -0.5773 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 2.0777 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 -1.6627 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 -5.4256 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 1.9084 -1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 -3.8607 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -0.4956 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 3.1484 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9566 0.6989 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8348 2.8779 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8065 -3.0045 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 -3.8491 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 0.1257 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0875 2.3088 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 -2.0932 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 -2.1289 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 -2.9713 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2765 0.9356 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1107 1.1384 2.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9377 3.0889 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 -0.0230 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 1.6431 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 -4.3071 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 5.7095 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 5.2870 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 5.2967 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1216 6.1203 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9325 2.1046 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 3.6838 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 -6.2876 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8885 -5.7441 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 -4.1269 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 -4.1275 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -4.8181 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -5.7841 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4657 -1.8910 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 2.2697 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 3.9492 3.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 3.3774 2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 5.1648 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7631 -1.5936 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 -4.5085 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7680 -5.5205 -2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8757 -6.2777 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1224 0.0853 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7049 3.9491 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 -3.0048 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6416 -4.5141 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9141 2.9447 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2051 -1.4709 1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5066 -2.9603 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 0.1954 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 1.0084 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 2.1891 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 0.5802 3.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8826 3.7640 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8781 3.2701 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 2.0480 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7365 0.8242 2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0847 -0.8033 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7991 -0.4344 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 31 1 0 0 0 0 2 43 1 0 0 0 0 3 32 1 0 0 0 0 3 44 1 0 0 0 0 4 29 1 0 0 0 0 4 76 1 0 0 0 0 5 37 1 0 0 0 0 5 39 1 0 0 0 0 6 42 1 0 0 0 0 6 45 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 46 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 47 1 0 0 0 0 11 14 1 0 0 0 0 11 21 2 0 0 0 0 12 15 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 1 0 0 0 0 13 22 2 0 0 0 0 14 15 1 0 0 0 0 14 24 2 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 26 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 30 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 29 1 0 0 0 0 22 25 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 32 1 0 0 0 0 24 64 1 0 0 0 0 25 31 2 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 31 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 32 2 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 33 37 1 0 0 0 0 33 69 1 0 0 0 0 34 38 2 0 0 0 0 34 70 1 0 0 0 0 35 40 1 0 0 0 0 35 71 1 0 0 0 0 36 41 2 0 0 0 0 36 72 1 0 0 0 0 37 42 2 0 0 0 0 38 42 1 0 0 0 0 38 73 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 M END > 73481 > 1 > 1 3 2 > 56 1 -0.17 10 0.41 11 -0.14 12 0.27 13 -0.14 14 -0.14 15 0.14 16 0.14 17 0.27 18 -0.14 19 0.14 2 -0.36 20 0.14 21 0.08 22 -0.15 23 0.27 24 -0.15 25 0.08 26 -0.14 27 -0.15 28 0.27 29 0.08 3 -0.36 30 -0.14 31 0.08 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 0.08 4 -0.53 40 -0.15 41 -0.15 42 0.08 43 0.28 44 0.28 45 0.28 5 -0.17 6 -0.36 60 0.15 64 0.15 65 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.45 8 -0.81 9 0.41 > 5 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 6 11 14 21 24 29 32 rings 6 13 18 22 25 27 31 rings 6 26 33 34 37 38 42 rings 6 30 35 36 39 40 41 rings 6 7 9 11 12 14 15 rings 6 8 10 13 17 18 19 rings > 45 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 00011F0900000001 > 193.8818 > 71.099 > 10190206 1 18050033020858253774 10290309 65 18409166584915482245 10439779 11 18195783366590346387 11014199 57 17833833768068998829 11135926 11 18334569174619695621 11285246 1 18055107369951253612 11399939 17 18125159329799649512 11513181 2 18413388735167290455 13560911 43 18118121373113155355 140371 6 18265328404981296146 14040221 299 18410852209307710004 14143925 63 17839443515133280735 144659 178 18049440344834081214 14725015 67 17835241525611369343 15297060 5 18269282429041090784 15320467 1 18410289216356999647 15351339 4 18337951315531131030 15400415 2 18265616666476781605 16112460 7 18342190985329346017 17627616 140 18408889525085523687 19319366 153 18410577331068703693 20764821 26 18267563862544536579 21033648 29 14457274855248774232 21796203 349 17616291024410504162 23516275 137 18189356626662972457 42626532 9 16457983494129913146 469060 322 17546172896022639561 5776283 40 18263947525936024694 6086070 43 15888242986781138822 613672 6 17759216528278666829 > 880.9 10.21 10.05 1.7 2.77 7.08 0.69 -10.78 1.67 -2.97 -2.42 0.42 0.88 -0.95 > 1944.201 > 472.6 > 2 5 10 $$$$