60183913 -OEChem-03282420263D 81 85 0 1 0 0 0 0 0999 V2000 -6.8047 -2.6230 -0.4813 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0391 -2.3740 0.7630 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8368 -1.2408 1.1969 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 0.4263 -1.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 -0.1020 2.8567 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 0.7604 4.2556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 -1.0793 1.8451 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 2.0979 0.0675 N 0 0 2 0 0 0 0 0 0 0 0 0 3.2721 -2.1772 0.2817 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 -0.5717 0.0526 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2947 0.7512 -0.4059 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0418 -1.5793 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 1.7450 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0666 -0.9111 3.0465 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7209 -1.2707 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9006 -0.9197 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 -0.6665 1.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 -0.0158 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5136 1.5009 -1.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 1.4235 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2171 -0.7565 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 2.1433 -0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 -2.1072 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 0.5646 3.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 -1.7316 4.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 2.5881 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7469 3.1068 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 -3.4109 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 2.0980 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 -0.4080 -2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 3.5345 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 -3.1306 -1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3739 1.4634 -1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 3.4770 1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5771 -1.4202 -3.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 4.1947 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3964 -2.7606 -2.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8107 0.4461 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 1.4388 -2.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5896 -0.5959 -0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4947 0.3968 -2.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9317 -0.6205 -2.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0564 -1.6841 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 -0.3370 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 1.1873 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 -2.4995 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7457 -1.8700 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 1.3198 -1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 2.6575 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 -1.3069 2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 -2.1841 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 -0.6539 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 -1.5594 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8951 2.2363 -2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1626 1.0846 -2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 0.9262 3.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 1.1868 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 -1.3568 4.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 -2.7738 3.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -1.7333 5.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 3.0927 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 3.3434 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 2.8476 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 3.2277 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 4.0827 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 -4.0581 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 -3.2083 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -3.8917 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8863 1.5540 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 0.6331 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 4.1189 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 -4.1775 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6818 3.9898 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 -1.1556 -3.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 5.2698 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8563 -3.5317 -3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 1.7104 4.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5505 0.4623 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 2.2237 -3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7603 0.3773 -3.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5370 -1.4230 -2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 43 1 0 0 0 0 3 43 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 17 2 0 0 0 0 6 24 1 0 0 0 0 6 77 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 23 1 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 23 32 2 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 33 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 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 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 1 0 0 0 0 31 71 1 0 0 0 0 32 37 1 0 0 0 0 32 72 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 40 1 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 39 79 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 41 42 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 60183913 > 1 > 1 20 57 56 45 69 42 35 78 27 92 84 90 68 36 49 73 72 24 83 18 41 79 64 51 29 50 62 86 65 77 81 63 55 25 30 89 71 91 85 10 39 28 4 67 59 52 13 60 8 61 54 15 19 38 74 31 26 94 6 88 93 33 17 3 48 34 32 80 53 47 82 70 46 76 37 58 16 5 21 43 2 66 11 23 14 87 7 12 75 40 9 22 44 > 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.14 41 -0.15 42 -0.15 43 1.16 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 > 8.2 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 31 34 36 rings 6 21 23 30 32 35 37 rings 6 33 38 39 40 41 42 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396556900000001 > 123.9073 > 50.837 > 10169797 241 18260271883959210906 10974685 15 16588014732738576717 12166972 35 17560805394554974806 12608794 3 15614156075020739550 13636023 20 18124312967686175683 13761468 95 16093792218701937348 13782708 43 17631724967967143390 14068700 675 17203328845802040182 14950920 106 14979656828888681863 15001296 14 18261379092785416853 15082195 135 16153706527090939663 15324884 4 17610371563798791794 17909252 39 18410020939429823615 19311894 1 17911246018384994116 20775438 99 18268414897182021758 22393880 68 17894903002356231237 23559900 14 18342732984020847413 42767 28 18260544498872050909 513532 50 18409442592746425660 57527295 17 18117573842387133978 70251023 43 18342752814221988454 86090 222 17822291331408931033 > 830.55 14.4 4.23 3.7 19.15 2.22 -3.23 -7.92 10.42 -4.04 0.17 -0.78 -1.33 2.58 > 1798.106 > 458.5 > 2 5 10 $$$$