10206 -OEChem-10091913353D 83 90 0 1 0 0 0 0 0999 V2000 -1.1928 -0.3734 -0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 -1.1688 2.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 -0.9625 3.7008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2229 -3.0769 -0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 3.2441 0.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5047 4.1949 -0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 1.1298 -2.2448 N 0 0 2 0 0 0 0 0 0 0 0 0 4.0765 -3.3539 -1.0531 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.4252 1.0702 -1.5560 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4353 0.3689 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -2.1036 -0.6922 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6087 0.4409 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8767 0.5759 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8547 0.9938 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 -2.3598 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 2.5550 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 -4.4336 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -3.6525 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 -4.8310 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2873 -0.2678 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 -1.3995 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 0.0002 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 -0.6563 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 -1.2989 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6774 0.5901 -3.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 -1.5021 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4355 -0.5238 2.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5955 2.7665 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -3.8621 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5062 -3.1856 -1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 0.0963 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 -2.7932 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 2.6003 -1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 3.1127 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 -1.3708 3.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 0.9848 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2099 0.6097 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 2.3531 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 2.7564 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1699 3.2634 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 3.0635 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3575 1.9832 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3425 2.8592 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 -3.3750 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 4.9381 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 0.5424 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4920 -1.4354 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8842 -0.5211 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8093 0.9355 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7447 0.5898 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8751 2.0844 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 3.1141 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9919 3.0405 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0241 -4.1376 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 -5.3205 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -5.4634 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 -5.4269 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8731 -1.7838 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 -1.6032 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4960 0.0734 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 -0.2983 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4523 -0.4824 -3.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9101 1.1070 -4.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6278 0.7449 -4.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3821 -4.8690 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.3578 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9172 -4.0845 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0735 -3.0095 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 2.3407 -2.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3138 3.2534 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3116 -0.7982 4.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8121 -2.4352 3.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 0.6090 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0048 -0.0601 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 2.6319 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0718 3.5244 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2660 2.3604 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8473 -2.5479 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 -3.5168 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 -4.2972 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 5.9874 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1254 4.5803 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 4.8659 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 2 35 1 0 0 0 0 3 27 1 0 0 0 0 3 35 1 0 0 0 0 4 32 1 0 0 0 0 4 44 1 0 0 0 0 5 38 1 0 0 0 0 5 41 1 0 0 0 0 6 43 1 0 0 0 0 6 45 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 20 2 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 22 2 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 18 1 0 0 0 0 15 24 2 0 0 0 0 16 28 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 29 2 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 23 1 0 0 0 0 21 31 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 27 1 0 0 0 0 22 60 1 0 0 0 0 23 27 2 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 32 2 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 32 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 33 39 1 0 0 0 0 33 69 1 0 0 0 0 34 40 2 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 38 1 0 0 0 0 36 73 1 0 0 0 0 37 42 2 0 0 0 0 37 74 1 0 0 0 0 38 43 2 0 0 0 0 39 41 2 0 0 0 0 39 75 1 0 0 0 0 40 41 1 0 0 0 0 40 76 1 0 0 0 0 42 43 1 0 0 0 0 42 77 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 44 80 1 0 0 0 0 45 81 1 0 0 0 0 45 82 1 0 0 0 0 45 83 1 0 0 0 0 M END > 10206 > 1 > 1 4 5 6 2 3 > 55 1 -0.17 10 -0.14 11 0.41 12 -0.14 13 0.27 14 0.14 15 -0.14 16 0.14 17 0.27 18 -0.14 19 0.14 2 -0.36 20 0.08 21 0.14 22 -0.15 23 0.08 24 -0.15 25 0.27 26 0.08 27 0.08 28 -0.14 29 -0.15 3 -0.36 30 0.27 31 -0.14 32 0.08 33 -0.15 34 -0.15 35 0.56 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 0.08 42 -0.15 43 0.08 44 0.28 45 0.28 5 -0.17 6 -0.36 60 0.15 61 0.15 65 0.15 69 0.15 7 -0.81 70 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.81 9 0.41 > 4.6 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 5 2 3 23 27 35 rings 6 10 12 20 22 23 27 rings 6 15 18 24 26 29 32 rings 6 28 33 34 39 40 41 rings 6 31 36 37 38 42 43 rings 6 7 9 10 12 13 14 rings 6 8 11 15 17 18 19 rings > 45 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 000027DE00000001 > 181.6476 > 76.337 > 10190206 1 16099681271863682740 10290309 65 18337396066744670156 107951 10 17458890622584625369 11135926 11 18339929320134400936 12156800 1 16476500218728434781 13560911 43 18265893562532759290 1361 2 18339631343581466021 14004853 49 17755877659669790044 14725015 67 18043518422203743312 150020 26 18189917463402656872 15082195 135 18199448012949436342 15320467 1 18412261706010498228 15439362 3 18411127027328159565 19315092 285 17058618872900171145 20721686 56 18338519638800116290 20764821 26 18339070596893461820 21133410 38 18129105687685289471 3027735 51 17909542106279638607 3380486 145 18337685195162866923 354706 35 17978762899993138364 4015057 19 18047190743833414851 4403749 210 17761477493986377712 469060 322 18120383317723982611 5265222 85 18119538879962138676 6086070 43 18337946788816066574 > 880.9 12 6.72 2.44 1.03 0.75 -1.26 -3.23 2.62 10.19 0.78 -4.55 0.39 2.72 > 1965.245 > 467.2 > 2 5 10 $$$$