58367784 -OEChem-03282416493D 63 67 0 0 0 0 0 0 0999 V2000 -9.7408 -0.3324 -1.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 0.5192 1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 0.5838 2.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 -0.5932 2.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2920 0.4415 -0.5334 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 1.1775 -0.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7575 -0.9521 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4413 1.3550 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4634 0.7325 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6291 -1.2284 -1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2978 1.0241 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0531 0.1997 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 0.2097 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 -0.8824 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3247 0.6934 -1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8136 -0.5786 -1.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3831 -2.0840 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 0.3637 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 2.4446 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9343 0.6959 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1173 1.5485 -2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 1.2417 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 1.0527 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 0.2725 1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 3.2466 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 2.7721 -2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 0.0020 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 1.5679 2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 0.1804 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 1.7464 2.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 -2.5066 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 -2.8281 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -3.6735 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0597 -3.9948 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -4.4175 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9178 -1.6539 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3410 -1.1432 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0488 1.2655 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1005 2.3935 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9024 0.3497 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3768 1.8181 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0594 -1.1373 -2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0255 -2.2477 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1862 1.6636 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7515 1.1921 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 0.6628 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0517 -0.8889 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9468 -1.2150 -2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9411 2.7509 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4405 1.2075 -3.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 2.2607 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 1.1261 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 4.2388 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 3.4387 -2.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 -0.7076 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 2.1104 3.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4037 -0.3724 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3081 2.4269 2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 -1.9373 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -2.5223 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7984 -4.0018 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 -4.5751 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -5.3259 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 18 2 0 0 0 0 4 24 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 11 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 12 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 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 14 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 48 1 0 0 0 0 17 31 2 0 0 0 0 17 32 1 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 19 49 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 26 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 35 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 58367784 > 1.2 > 1 46 81 110 122 177 105 74 78 189 31 113 75 121 54 115 179 108 160 187 111 25 139 134 37 27 169 172 58 125 52 84 135 176 61 107 188 153 96 21 151 141 3 68 102 137 93 97 178 35 69 118 138 43 45 14 32 186 23 165 100 182 114 184 146 99 130 106 116 192 41 180 164 85 76 132 29 181 155 15 48 173 140 57 98 34 120 92 161 40 94 185 51 11 143 70 158 152 126 190 133 191 24 154 183 88 131 90 56 171 13 193 128 64 117 2 147 33 103 38 18 149 59 159 62 89 10 150 66 167 19 22 162 12 86 87 82 72 91 60 73 44 39 63 67 53 101 148 49 20 168 157 112 65 16 119 55 95 42 6 5 47 28 83 129 4 77 136 8 7 26 144 170 80 142 50 9 166 123 175 124 145 127 36 163 17 79 156 104 109 174 30 71 > 49 1 -0.56 10 0.28 11 0.28 12 0.28 13 -0.24 14 -0.05 15 -0.2 16 -0.15 17 0.05 18 0.65 19 -0.18 2 -0.36 20 0.08 21 -0.11 22 0.2 23 -0.14 24 0.51 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 48 0.15 49 0.15 5 -0.81 50 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.33 60 0.15 61 0.15 62 0.15 63 0.15 7 0.27 8 0.27 9 0.27 > 10.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 5 6 13 14 15 16 rings 6 1 5 7 8 10 11 rings 6 17 31 32 33 34 35 rings 6 20 23 27 28 29 30 rings 6 6 15 19 21 25 26 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 037A9F2800000001 > 93.6852 > 55.928 > 11181472 205 18338521812381213633 11408170 132 18271521993300675337 11475781 23 16443351966307425257 11607047 74 17561079221117986456 11966995 16 18200580451040786717 12106331 60 16559030464170176553 12728208 25 14764340579592474375 13150687 139 18268452234392327524 1361 2 18337688498204097200 13617811 41 18343581858511094504 13782708 43 15267057022232695657 14117953 113 18335712650387210372 15001296 14 16916488350767977437 15183329 4 18131632262811357027 15484559 13 18412831309179322004 15773879 343 18342172311545370223 15840311 113 15140952942573433049 16991971 28 16702304581537691573 17134984 74 18273209807619711571 18365409 1 18125453152796286670 20721686 124 17894912911083887914 20721686 146 15502954025231260918 21033648 29 14851893607869483656 21133410 52 17981047414932627822 21360442 67 18408605872714030747 21360443 126 18337390538905566743 21792934 111 12901532543274632085 23522609 53 17771936894444594473 23576562 1 18192429895729966037 27425 322 17458911543143510138 4093350 32 18040155110945442869 437795 163 18342735274172534607 44880568 143 17968651602729393853 57359948 33 18113892715790428989 60111433 81 14708078590077657654 6058803 2 17769394728897322080 9831232 110 15410625735296179405 > 686.84 25.46 3.97 2.45 76.24 4.57 -0.02 -10.45 -20.53 -8.32 -0.52 -0.92 -0.97 -2.99 > 1499.212 > 372.3 > 2 5 10 $$$$