69031273 -OEChem-05052407393D 62 65 0 0 0 0 0 0 0999 V2000 -5.3199 -0.6181 -0.5392 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5749 2.7816 2.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 3.8605 0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 -5.4025 1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 3.0909 0.7329 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 -0.0831 -0.2076 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -2.3491 -0.2469 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 -2.0347 1.1188 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -4.1095 2.7769 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 3.0325 2.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2778 3.6457 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 3.8810 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 2.2132 2.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 2.8128 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3892 3.0604 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5666 3.2025 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 1.9015 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 1.2322 -0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3652 3.8341 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 -2.2544 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -1.1455 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 -1.4118 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7564 1.8638 -1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4598 3.1647 -1.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 -1.2101 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 -3.1892 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9838 -1.7536 -1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 -3.0360 1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 -1.0122 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2955 -2.8129 -2.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 -4.3052 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3389 -1.3298 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6288 -3.1307 -2.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 -2.3890 -1.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 4.0443 2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 2.5620 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2198 3.6340 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 4.6857 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 4.8200 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9655 4.1818 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 2.2187 3.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3029 1.1676 2.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 1.7888 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 3.2607 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 2.1681 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 2.7509 1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 1.4202 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 4.8473 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.4109 -2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 -0.3918 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -0.2162 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6117 1.3516 -2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 -3.1172 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0812 3.6564 -2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 -0.4855 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 -3.7332 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 -0.1868 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 -3.3979 -2.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8716 -3.9555 -3.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6886 -2.6362 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -3.2231 3.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -4.8557 3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 31 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 6 51 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 7 53 1 0 0 0 0 8 21 2 0 0 0 0 8 28 1 0 0 0 0 9 31 1 0 0 0 0 9 61 1 0 0 0 0 9 62 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 69031273 > 1.2 > 1 66 123 104 187 25 84 177 110 144 174 128 121 50 138 250 163 172 43 179 147 169 111 94 91 96 124 152 114 164 103 102 98 132 112 181 204 249 9 75 216 225 87 101 116 248 26 89 93 60 65 88 237 159 148 226 7 131 212 238 239 42 73 198 155 233 140 83 39 139 90 242 135 151 185 71 40 107 171 145 24 214 180 200 74 146 161 28 76 240 95 108 197 10 210 36 228 129 49 213 154 230 134 69 167 64 173 235 170 48 52 217 130 149 223 37 80 15 245 33 160 166 54 227 193 207 92 13 31 192 178 231 100 115 35 205 119 57 153 68 176 133 120 201 122 221 175 186 219 199 188 165 143 215 203 218 46 56 196 229 30 136 125 244 184 8 168 16 118 191 190 158 18 202 243 14 106 41 222 58 183 61 157 232 224 4 59 209 236 150 211 45 141 234 19 137 72 99 208 241 51 79 82 86 27 34 142 21 126 62 127 220 63 44 195 247 109 105 182 17 23 12 246 38 47 162 194 81 78 55 6 189 156 117 53 11 206 22 97 67 2 29 5 77 70 3 32 113 20 85 > 48 1 -0.19 10 0.27 11 0.27 12 0.27 13 0.28 14 0.28 15 0.28 16 0.08 17 -0.15 18 0.1 19 -0.15 2 -0.56 20 0.1 21 0.41 22 0.51 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.14 28 0.16 29 -0.15 3 -0.36 30 -0.15 31 0.54 32 0.19 33 -0.15 34 -0.15 4 -0.57 47 0.15 48 0.15 5 -0.81 51 0.4 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.6 60 0.15 61 0.37 62 0.37 7 -0.87 8 -0.62 9 -0.8 > 11.2 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 cation 1 7 donor 1 9 donor 3 6 8 21 cation 6 16 17 18 19 23 24 rings 6 2 5 10 11 13 14 rings 6 27 29 30 32 33 34 rings 6 8 20 21 25 26 28 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 041D556900000001 > 119.4983 > 65.972 > 10675989 125 17908974753568409925 10794284 68 17398954878182705410 11285246 1 17405703066066604911 12788726 201 18128826415525440389 13165053 182 17032498024948813548 13583140 156 17608382242062685409 14117953 113 17476919056878731197 14725015 67 16029838098527395618 15145344 33 17910962345117497347 15297060 5 17130435583855298899 15351339 4 18125144173075702537 15815584 197 16471505287707374260 17138139 8 18128542746073980308 21133410 62 18116157855930654675 437795 70 17986141619606255388 4403749 210 16318342674292883778 44344687 77 16686808343492075895 474144 1 18410001144057334169 50080093 196 18336263448944305707 50150288 127 17915488114606655009 5047190 2 18413112744953032037 57527573 199 17407652466039665992 66674814 147 18117831325102126848 86090 222 17112662339465432783 > 649.92 10.19 8.33 2.48 2.1 0.81 0.42 -4.28 -4.94 0.61 4.15 1.78 1.1 -7.41 > 1390.261 > 358.9 > 2 5 10 $$$$