60194001 -OEChem-04192407193D 81 85 0 1 0 0 0 0 0999 V2000 7.5811 0.7865 -0.9396 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 1.1160 -2.0635 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9859 2.0005 -0.0976 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 1.0665 0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3008 1.1278 0.6577 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1606 5.1341 1.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8374 2.0296 -0.8889 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5694 1.1347 0.7888 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.1883 -0.9067 -1.8803 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 2.5439 -1.1870 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3972 1.5307 -0.2873 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6627 1.9342 -1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 2.1596 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 3.3776 -0.6097 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5171 3.0369 -2.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0783 -0.3961 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 0.9517 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 -1.4354 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 -0.2032 1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4214 -1.2941 1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -2.5879 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 -0.7056 2.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 -2.2238 -1.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 3.7202 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7856 3.4966 -1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 0.6368 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4825 1.6505 1.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 -0.2052 -3.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4201 -1.7580 2.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -3.9075 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 -0.4758 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 -0.5709 3.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 -3.1129 -2.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 -1.6242 3.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 -4.8080 -1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1267 -1.0278 4.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 -4.4144 -2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6415 -0.3648 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7443 -1.6298 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4915 -1.4079 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2253 0.8610 -0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5943 -2.6732 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 -2.5622 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 3.4178 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 0.6861 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 2.4521 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 0.9021 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 2.7112 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 2.8931 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7597 4.0923 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 3.6721 -3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 3.6456 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 2.1968 -2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7719 -0.1143 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 -0.9281 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9438 3.3147 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 3.3562 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4721 2.9056 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9170 3.1819 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1153 4.5394 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 0.2112 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 1.4696 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 2.0186 2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0938 2.4807 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 0.8786 2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4589 -0.8783 -3.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 0.6689 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 0.0834 -3.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 -2.2186 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7263 -4.2297 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 -0.1094 3.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 -2.8144 -4.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0497 -1.9811 4.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 -5.8253 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 -0.9188 5.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 -5.1293 -3.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 5.3148 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6761 -1.7367 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5645 -1.3442 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1863 -3.5725 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6295 -3.3748 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 41 1 0 0 0 0 3 41 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 32 2 0 0 0 0 23 33 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 31 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 38 1 0 0 0 0 31 39 2 0 0 0 0 32 36 1 0 0 0 0 32 71 1 0 0 0 0 33 37 1 0 0 0 0 33 72 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 2 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 39 78 1 0 0 0 0 40 43 1 0 0 0 0 40 79 1 0 0 0 0 42 43 2 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 60194001 > 1 > 1 8 40 33 14 34 9 32 4 5 29 28 23 47 38 2 37 7 44 24 49 18 16 43 13 36 48 11 22 19 26 30 42 25 39 3 52 45 20 46 17 53 21 51 31 15 41 27 35 12 6 50 10 > 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 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.14 39 -0.15 4 -0.56 40 -0.15 41 1.16 42 -0.15 43 -0.15 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 32 34 36 rings 6 21 23 30 33 35 37 rings 6 31 38 39 40 42 43 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CD100000001 > 130.559 > 50.837 > 10305334 12 17751085708885351601 10928967 22 18341901809682345926 11285246 1 17970328515983562835 11434127 23 17167867512852925498 11607047 403 18055655932202388417 11621639 254 17757299311483130100 14040221 310 18336549434575595740 14114206 34 17386266792426141869 14279260 333 17605828119929297234 14856354 85 17677352583047968841 14950920 106 17059220422004152634 15274700 242 17677036950676174442 15361156 5 18187371983174710974 15484559 13 16745918595284776390 18603816 31 18266446630145792074 19315092 285 17198536331686951895 20775530 9 17841705506825822494 3383291 50 18270669888556801575 4073 2 17894640240858068656 5080951 261 18117533190432052008 57527306 92 18333448730212796965 57527585 103 17241321520753701427 70251023 43 17830448737282889131 > 830.55 13.19 5.72 3.61 31.56 0.12 -2.74 -0.84 2.53 -6.63 2.88 -4.85 2.52 -1.62 > 1800.405 > 456.9 > 2 5 10 $$$$