69006482 -OEChem-04192415133D 69 73 0 0 0 0 0 0 0999 V2000 3.1502 0.9424 1.9552 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5892 2.7631 -0.4840 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8744 1.2398 0.4766 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 -1.4148 0.7206 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 3.2638 -0.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 4.9426 0.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0961 4.4810 0.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 -1.8620 0.8699 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5296 -4.8731 -0.3944 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 -4.1416 0.4598 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9144 -0.9416 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4031 0.4152 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1516 -2.5397 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4521 2.4567 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0278 3.5212 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6218 -1.2151 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9692 -3.6026 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3120 1.0919 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7335 -1.9855 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 -2.8810 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3437 2.4178 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 3.9328 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2584 -3.3001 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7808 4.9436 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 -1.7412 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 -0.5998 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -2.7637 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 -5.0737 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 -1.5034 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3636 4.4169 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -0.4809 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 -2.6447 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1582 -1.4632 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4435 -0.6898 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4185 0.7049 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6636 -1.3656 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 2.6400 -0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6135 1.4238 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8585 -0.6467 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8335 0.7480 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 1.3841 -1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9231 4.0819 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6165 3.1102 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 -0.3895 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8831 0.6899 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7500 -1.8060 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9426 3.2406 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7303 3.0129 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4145 3.6721 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 5.3350 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9196 -4.0994 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 5.8683 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0619 5.2134 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 -1.1165 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 0.1979 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -3.6588 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9199 -6.0993 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 -3.4510 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3428 -2.5102 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 -1.0330 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4741 1.2420 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6982 -2.4518 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3129 2.3879 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 3.3305 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8085 -1.1727 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7637 1.3079 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 0.7110 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 1.6313 -2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 0.8572 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 38 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 30 1 0 0 0 0 5 37 1 0 0 0 0 6 30 2 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 7 50 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 8 54 1 0 0 0 0 9 17 1 0 0 0 0 9 28 2 0 0 0 0 10 20 2 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 46 1 0 0 0 0 21 47 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 51 1 0 0 0 0 24 30 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 31 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 61 1 0 0 0 0 36 39 2 0 0 0 0 36 62 1 0 0 0 0 37 41 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 M END > 69006482 > 1.2 > 2 255 22 228 241 58 80 59 149 12 245 238 230 183 92 248 122 144 108 254 72 55 118 136 236 117 67 180 123 31 16 124 153 30 242 125 147 159 252 14 205 130 131 214 32 165 190 64 187 170 243 220 93 46 189 74 204 89 68 40 70 138 51 249 71 253 237 191 132 126 185 152 169 95 240 250 198 49 129 139 98 96 119 218 193 121 164 143 26 78 161 94 134 256 137 167 53 148 82 235 69 251 150 162 17 84 177 28 207 184 81 199 90 223 224 178 244 192 50 97 63 60 155 226 213 116 110 15 57 202 188 158 173 200 18 154 35 19 114 9 20 38 217 66 52 87 33 104 175 11 145 54 27 174 99 113 231 156 112 201 194 47 171 65 212 216 209 168 91 219 234 36 229 179 83 56 128 4 102 5 62 176 182 21 44 8 111 103 73 100 76 23 163 239 196 85 151 109 29 10 197 157 142 208 61 222 257 86 210 181 75 48 7 221 186 106 206 42 232 13 37 225 115 88 105 101 141 43 246 247 258 166 120 233 140 34 79 107 127 227 146 24 39 45 41 3 215 172 135 195 6 211 160 203 77 25 1 133 > 54 1 -0.18 10 -0.62 11 0.05 12 0.09 14 -0.04 15 0.45 16 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.19 20 0.41 21 -0.15 22 0.27 23 -0.15 24 0.06 25 0.1 26 -0.15 27 -0.15 28 0.47 29 0.08 3 -0.28 30 0.66 31 0.18 32 -0.15 33 0.42 34 -0.14 35 -0.15 36 -0.15 37 0.28 38 0.19 39 -0.15 4 -0.36 40 -0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.43 50 0.36 51 0.15 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 61 0.15 62 0.15 65 0.15 66 0.15 7 -0.9 8 -0.6 9 -0.62 > 13 > 13 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 3 8 10 20 cation 3 9 10 28 cation 5 3 12 14 18 21 rings 6 11 13 16 17 19 23 rings 6 25 26 27 29 31 32 rings 6 34 35 36 38 39 40 rings 6 9 10 13 17 20 28 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 041CF49200000002 > 108.2156 > 66.145 > 10049733 16 18410573985368222756 10454371 7 18412266108204374428 11410812 94 18411143524871770070 11973864 220 18261684757214176772 13347071 3 18341330080034361264 13383665 225 18189356640781763678 14294032 229 18115867409094719484 14394314 77 18336551516896860069 14747282 140 18265337218898532741 15264996 163 18334855001289527909 15276724 80 18188204296054650462 15297060 5 18200314308511857625 15320467 1 17979626837371210665 15444296 7 18114759160975994717 15538507 32 18410857633683216624 15890870 6 18336261242275328477 16728433 281 18271813389102765984 16992727 255 18410295800695085626 21795232 40 17970615295920728805 22121540 332 18130492120450082696 23191077 185 18116429238108708040 3918712 181 18263640658938553813 4567818 161 17968387848260394804 50677037 204 18336549317583109796 5776283 40 18342172246249650009 6036956 94 17831856855359958357 6328613 192 18408604755905982290 6475588 51 18409164407414691372 9961470 85 18269537490771317329 9982175 49 17895212007678274876 > 794.96 21.86 7.73 1.2 42.06 2.94 0.16 4.15 -6.72 -12.04 0.4 0.15 0.32 -1.7 > 1721.366 > 436.5 > 2 5 10 $$$$