6518171 -OEChem-04192420463D 66 69 0 1 0 0 0 0 0999 V2000 3.7670 1.5764 1.6588 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 3.8934 -3.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 1.6444 -2.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -0.8537 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 1.5822 -0.7361 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 -1.0006 1.2451 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7034 -2.8728 0.2916 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7559 2.8914 -1.2839 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0818 3.7649 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 3.1791 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1711 1.3082 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 2.3259 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 3.5059 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 2.7122 -2.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 0.0206 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 2.1043 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 1.7849 1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 2.9649 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1022 2.3282 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6506 0.1794 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 1.3648 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5620 -0.2348 1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 -1.0729 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 2.0728 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 0.7913 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 -2.4793 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 -1.7626 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 -1.4022 2.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3057 -2.7476 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 -3.4530 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9246 -1.3374 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7355 -4.0619 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 -4.7673 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 -2.0827 -2.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8055 -5.0717 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 -3.5720 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7953 -3.2227 -2.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 3.3675 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8872 4.7673 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 3.9314 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 0.8455 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 2.0748 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 4.1891 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 1.1155 2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 3.2665 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 3.3463 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5149 0.0342 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 0.4139 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 2.2623 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 1.1869 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 -1.1467 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 2.8736 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3311 0.6041 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 -2.3788 2.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2824 -1.4624 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 -0.6879 3.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 3.7759 -3.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1177 -2.0381 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9528 -3.2402 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5427 -0.4659 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7966 -4.2949 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 -5.5535 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 -1.7779 -3.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 -6.0934 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 -4.4518 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 -3.8190 -2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 57 1 0 0 0 0 3 14 2 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 41 1 0 0 0 0 6 20 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 27 1 0 0 0 0 7 36 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 13 18 2 0 0 0 0 13 43 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 58 1 0 0 0 0 30 33 2 0 0 0 0 30 59 1 0 0 0 0 31 34 1 0 0 0 0 31 60 1 0 0 0 0 32 35 2 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 33 62 1 0 0 0 0 34 37 2 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > 6518171 > 1.2 > 6 85 122 190 96 20 54 252 47 176 34 165 199 82 242 72 99 42 188 237 106 249 243 35 216 257 183 102 139 163 22 195 207 114 200 187 30 185 98 158 155 129 27 191 159 247 70 194 24 4 220 23 146 64 53 240 150 48 97 55 33 2 140 217 107 238 177 244 136 95 148 192 36 206 128 172 119 205 246 40 209 1 67 56 178 117 156 142 215 255 236 103 63 68 57 7 171 121 145 182 230 66 50 43 168 181 245 100 38 213 46 134 219 74 132 152 227 29 110 131 111 133 137 189 222 118 130 92 229 162 174 254 169 184 233 180 144 153 3 31 166 258 19 125 225 104 51 175 141 15 147 78 260 208 116 120 60 239 84 164 18 223 231 108 138 170 241 69 211 83 25 224 112 94 90 124 232 251 17 123 135 201 167 126 76 161 26 204 235 253 256 234 79 41 9 210 197 214 32 149 127 186 248 212 221 87 179 73 193 61 86 93 39 173 105 228 52 21 203 37 45 151 11 8 160 44 5 154 101 198 65 81 113 71 58 250 143 226 12 62 49 13 16 80 157 77 218 59 88 259 28 109 91 202 115 75 196 89 10 14 > 56 1 -0.36 10 -0.14 11 0.1 12 -0.15 13 -0.15 14 0.66 15 0.09 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.37 21 0.28 22 -0.15 23 0.4 24 -0.15 25 -0.15 26 0.09 27 0.41 28 0.37 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.16 37 -0.15 4 -0.57 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.87 51 0.15 52 0.15 53 0.15 57 0.5 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 0.43 9 0.14 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 7 acceptor 3 2 3 14 anion 6 10 12 13 16 17 18 rings 6 11 15 19 22 24 25 rings 6 26 29 30 32 33 35 rings 6 7 27 31 34 36 37 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 0063759B00000006 > 152.5843 > 66.032 > 10290309 65 18049161059980124198 10864689 126 17979360763419080103 10928967 22 18260828151048859026 11513181 2 18194974160275444346 12128747 34 17775281668665859753 12717326 68 17983295125567103951 13383661 66 17771933738223379566 13561361 72 18411136892588248842 1361 87 17914062997471483150 13642711 20 17692800493895556495 14040221 299 18199759037897151870 14725015 67 17766279769379506478 150020 26 17917430981527841034 15320291 9 17690834988002110995 15320294 125 17464231860893587650 15320467 1 18196374706367479082 19301679 30 18050291659372713755 19319366 153 17604993594175894827 20764821 26 18409441497107921350 20775530 9 18267008647505449082 22223350 30 18269578107870223079 3886686 26 18271259243990517403 4394409 98 16819378071080463174 50080093 196 18120079843814421810 56633871 153 18338238271239695753 6679774 75 18042996249487865419 > 723.02 12.78 7.38 2.22 4.62 4.96 1.17 8.64 -4.19 -4.28 2.74 1.96 -1.31 1.59 > 1567.524 > 392 > 2 5 10 $$$$