44364500 -OEChem-05072406203D 69 72 0 1 0 0 0 0 0999 V2000 -2.8201 2.6852 -1.4131 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 2.9931 1.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5807 1.3942 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9428 0.6403 0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 1.3338 0.1497 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2167 -1.7719 -1.6984 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 -1.0114 0.2871 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 -2.0650 -2.9835 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 2.0143 0.4884 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7759 2.9784 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 2.9016 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8816 -0.3916 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 -1.6870 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7786 2.0707 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7589 2.0068 -1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 3.7240 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 2.7570 -1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 -0.1282 2.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6197 1.9344 -1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 3.6517 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 -1.9952 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7730 1.2851 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -2.7193 1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3518 1.4229 -1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0864 -1.1604 3.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -2.4560 2.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 -2.5652 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6222 0.1736 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9447 2.6317 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2195 -1.8425 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 -3.8151 -1.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6336 0.3210 2.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 -2.3700 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 -4.3426 -2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 -3.6200 -1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4799 -0.8211 3.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3244 -2.0993 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3216 -2.0583 2.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 2.2964 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 2.7757 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 4.0076 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.4133 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 1.3694 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 4.4229 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4029 0.8516 2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 1.2457 -2.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 4.2933 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3828 2.1055 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2297 0.3631 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 1.3730 -2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7565 0.5908 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -3.7363 1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -0.9569 4.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 -3.2599 3.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 3.0338 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 3.4358 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0671 2.8879 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8493 2.6518 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 -0.8653 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -4.4008 -1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7531 1.2625 2.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 -1.7981 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -5.3171 -2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5137 -4.0281 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4830 -0.7484 4.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 -3.0404 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2006 -2.9619 3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 -1.5845 -3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 -1.7215 -3.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 24 1 0 0 0 0 2 14 1 0 0 0 0 2 55 1 0 0 0 0 3 14 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 42 1 0 0 0 0 5 22 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 21 2 0 0 0 0 7 28 1 0 0 0 0 7 37 2 0 0 0 0 8 68 1 0 0 0 0 8 69 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 21 1 0 0 0 0 13 23 2 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 16 20 2 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 31 34 2 0 0 0 0 31 60 1 0 0 0 0 32 36 1 0 0 0 0 32 61 1 0 0 0 0 33 35 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 38 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > 44364500 > 1.4 > 1 204 79 15 238 165 168 173 171 263 242 212 34 3 153 86 89 26 229 219 252 239 231 227 155 27 131 216 223 254 149 36 208 256 88 80 243 81 163 136 186 187 35 147 151 236 77 250 12 21 127 50 73 46 137 7 125 47 220 262 102 101 265 128 233 133 222 235 84 92 200 39 217 266 145 20 139 164 28 43 142 90 251 69 232 258 113 48 30 156 188 169 71 180 72 67 215 158 194 66 42 57 234 98 29 199 87 10 257 230 213 96 119 205 255 197 25 162 58 115 14 17 117 85 160 161 259 248 2 226 178 74 53 91 206 41 193 170 237 9 181 244 177 97 175 246 253 241 154 107 179 129 224 140 6 196 207 260 22 167 65 228 132 221 123 185 19 225 44 54 191 249 264 38 214 124 45 110 183 159 157 52 210 70 203 267 106 105 211 192 37 103 40 55 146 100 135 172 114 60 121 245 166 93 148 143 184 108 152 189 190 33 51 116 82 76 94 11 261 64 32 268 150 63 195 130 122 13 4 23 218 247 78 144 176 31 95 5 120 182 118 61 75 112 49 104 111 68 201 209 8 99 240 134 24 16 198 83 126 18 202 138 141 59 109 174 62 56 > 59 1 -0.36 10 0.14 11 -0.14 12 0.1 13 0.09 14 0.66 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.28 22 0.37 23 -0.15 24 0.28 25 -0.15 26 -0.15 27 0.09 28 0.41 29 0.37 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.16 38 -0.15 4 -0.87 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 52 0.15 53 0.15 54 0.15 55 0.5 59 0.15 6 -0.5 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.36 69 0.36 7 -0.62 8 -0.67 9 0.43 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 6 acceptor 1 7 acceptor 3 2 3 14 anion 6 11 15 16 17 19 20 rings 6 12 13 18 23 25 26 rings 6 27 30 31 33 34 35 rings 6 7 28 32 36 37 38 rings > 38 > 0 > 1 > 1 > 0 > 0 > 1 > 4 > 02A4F2D400000001 > 152.6326 > 66.032 > 10794284 68 18262507106186077658 11146346 29 15223203284157966059 11387372 6 16598965602063710370 11513181 2 18131635573508774999 12156800 1 14207350167291366052 12422481 6 18409445925298246872 12655387 17 17530974562795472795 13726171 33 17900288323898575236 14725015 67 17683233678252201245 15264996 74 17912619578942839431 15274700 242 17389077222390585376 15274700 34 18335707170399298043 161222 619 18267295439989353973 19611394 137 18046337532143948938 20764821 26 18340753858679553239 22440779 20 16909497411120270316 469060 322 18270942589216533439 > 739.51 10.78 5.97 3.23 6.29 0.19 1.44 -3.71 7.04 -1.29 -2.89 0.04 2.7 1.39 > 1592.745 > 404.6 > 2 5 10 $$$$