60193846 -OEChem-05072419053D 82 86 0 1 0 0 0 0 0999 V2000 0.2665 1.0407 -0.9909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -1.2987 2.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -4.5396 1.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2069 -2.0299 -0.8136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 -1.8258 1.0979 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8294 1.5257 1.0246 N 0 0 2 0 0 0 0 0 0 0 0 0 3.0953 -1.7964 -0.7534 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 -0.6712 -0.2566 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7331 0.7632 -0.0038 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1639 -1.7461 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 1.8008 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2656 -2.3342 2.2146 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9937 -0.7935 -1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 -0.9383 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 -1.3611 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 0.3228 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 2.2800 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8376 1.5009 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 0.2199 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 2.4162 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -1.1190 -1.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 -3.5475 2.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 -1.2315 3.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1235 2.1352 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 2.0117 2.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 -3.2314 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 1.7154 1.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5861 1.1375 -2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 3.5306 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4823 -1.5893 -2.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 1.3434 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 2.8247 2.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2332 0.6825 -3.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3888 3.7312 2.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1804 -0.6611 -3.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1977 0.0076 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 1.9454 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 -0.7263 -1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9482 1.2114 -2.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2700 -0.1244 -2.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7924 -2.5815 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -0.9093 0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 0.7727 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 -2.7394 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 -1.5561 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 1.8264 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 2.8156 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 -2.6609 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -1.8086 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8386 -0.1150 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -0.5936 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 3.1178 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6237 2.3538 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3761 -3.3205 3.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2326 -3.9793 3.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 -0.8825 3.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 -1.5929 4.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 -0.3743 2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0045 3.1840 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7647 2.1538 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 1.6865 2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 1.6380 3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 3.1078 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -3.7252 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 -3.5848 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0519 -3.4534 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 1.0181 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 2.1886 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 4.2568 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4451 -2.6331 -3.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9956 2.9809 3.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7828 1.3867 -3.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 4.5975 2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 -0.9940 -4.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -5.3014 2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8879 -0.4099 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0066 2.9846 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2397 1.6797 -3.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8124 -0.6911 -3.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7009 -2.5896 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2789 -2.0797 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1216 -3.6256 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 38 1 0 0 0 0 4 41 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 31 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 32 1 0 0 0 0 27 67 1 0 0 0 0 28 33 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 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 M END > 60193846 > 1 > 1 86 12 66 82 70 61 80 69 57 90 40 91 11 72 79 81 41 62 55 28 36 9 89 8 87 58 47 23 18 54 30 5 14 67 38 59 65 85 3 51 68 26 44 13 37 92 84 27 24 77 4 74 71 45 53 21 78 32 25 31 60 29 39 20 7 49 15 56 19 64 17 93 63 22 52 42 6 10 75 48 33 88 43 83 76 73 94 34 16 35 46 50 2 > 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 0.28 5 -0.66 6 -0.81 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 9 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C3600000001 > 134.9854 > 55.912 > 10169797 241 18341615987428124514 10974685 15 17749658671789216381 11093857 51 17968101910616866934 12156800 1 14244096967258152760 13782708 43 16128653007853396333 14068700 675 15769785606839830308 14347329 18 17531537571512417515 15001296 14 18129926993043168895 15324884 4 17763763374359424546 17909252 39 18130800000400731247 19311894 1 17343522015276873800 19319366 153 18189906322706227774 20775438 99 17773578593699831678 22393880 68 18336256874056218013 23559900 14 17561080293895102717 376196 1 17696158750442047200 513532 50 17917703592140354220 57527295 17 18199486384740561592 57527358 35 16845300409992831600 86090 222 18335699507333324545 > 805.34 13.32 4.35 3.64 18.76 0.12 -0.1 -0.93 12.53 -1.97 -3.48 -3.23 -1.27 2.38 > 1736.87 > 443.6 > 2 5 10 $$$$