53316286 -OEChem-04262407003D 65 68 0 1 0 0 0 0 0999 V2000 5.3438 0.8104 4.4634 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9491 5.3108 0.5968 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 3.5706 0.8222 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 4.7026 -1.0275 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7812 0.7285 0.7954 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.0268 -0.7900 -0.7413 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2368 -1.3239 1.3502 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 -1.2263 -1.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 -3.3117 -2.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 -0.7723 -1.7511 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -1.9693 0.3334 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 -1.1594 -0.3767 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 -2.1391 0.1458 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0532 -1.1480 -2.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8344 -1.7996 -1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 -1.3174 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 0.1417 -2.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 -1.3951 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 1.3940 -1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -0.8403 -3.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 -1.6849 0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 -2.2280 -1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 -1.9601 1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 -0.1483 1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 2.1958 -1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7184 1.7541 -1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2911 -1.3958 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 3.3575 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 -1.2784 2.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 0.5334 2.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 2.9158 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 3.7176 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 -0.0317 3.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7643 -0.1143 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1850 -2.4082 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 4.2153 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0252 -0.8580 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1313 0.1545 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5521 -2.1394 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4405 -1.4934 -1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4865 -0.5695 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -3.2144 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.4661 -3.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 -0.3725 -2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 0.2374 -3.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 -1.3138 -3.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 -1.2125 -4.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -0.8655 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -2.7677 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -1.2430 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 -2.9312 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7651 0.3219 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 1.9244 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 1.1458 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 -1.7307 3.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9805 1.5060 2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 3.1963 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 4.6182 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0775 0.6810 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 -3.4104 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4790 1.1592 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2410 -2.9343 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7657 -2.3613 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6149 -1.6556 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0151 -0.6206 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 36 1 0 0 0 0 5 41 1 0 0 0 0 6 41 1 0 0 0 0 7 41 1 0 0 0 0 8 22 1 0 0 0 0 8 40 1 0 0 0 0 9 22 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 48 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 29 1 0 0 0 0 23 51 1 0 0 0 0 24 30 2 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 54 1 0 0 0 0 27 34 2 0 0 0 0 27 35 1 0 0 0 0 28 32 2 0 0 0 0 28 36 1 0 0 0 0 29 33 2 0 0 0 0 29 55 1 0 0 0 0 30 33 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 34 38 1 0 0 0 0 34 59 1 0 0 0 0 35 39 2 0 0 0 0 35 60 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 37 41 1 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 M END > 53316286 > 1.2 > 21 164 235 264 148 153 69 197 145 187 229 233 158 209 234 3 12 154 59 185 203 232 88 92 1 167 125 113 131 119 80 221 62 70 14 33 17 251 244 239 146 104 173 179 271 247 85 236 250 52 75 253 213 28 23 263 44 36 114 171 243 172 230 166 18 78 174 205 162 63 60 160 110 31 256 25 159 16 186 207 136 193 211 268 272 270 98 143 144 214 259 265 32 176 150 15 64 35 101 194 198 151 220 200 175 39 217 210 130 261 195 105 65 133 11 201 121 238 269 226 228 212 224 206 111 45 215 202 222 241 170 208 13 24 43 240 183 181 34 91 152 188 257 53 108 149 127 178 252 107 61 30 74 117 123 266 199 142 192 223 155 38 249 109 218 137 225 51 163 245 87 106 6 2 118 116 196 27 140 255 37 97 189 26 191 10 141 258 8 138 86 82 260 182 246 42 134 48 262 47 77 165 7 67 128 73 169 54 177 41 204 132 237 49 71 227 94 4 68 93 29 139 168 79 156 190 22 122 135 89 129 81 219 20 157 57 72 267 231 99 76 56 83 50 90 254 58 40 19 120 124 184 66 84 242 180 46 5 161 55 95 96 248 147 103 216 112 100 115 9 102 126 > 54 1 -0.18 10 -0.52 11 -0.7 12 -0.82 13 0.53 14 -0.04 15 -0.12 16 0.55 17 0.51 18 -0.14 19 -0.14 2 -0.34 20 0.14 21 0.51 22 0.71 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.18 34 -0.15 35 -0.15 36 1.16 37 -0.14 38 -0.15 39 -0.15 4 -0.34 40 0.28 41 1.16 48 0.4 5 -0.34 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 7 -0.34 8 -0.43 9 -0.57 > 10.4 > 7 1 12 donor 1 9 acceptor 4 10 11 12 16 cation 6 10 11 13 14 15 16 rings 6 18 23 24 29 30 33 rings 6 19 25 26 28 31 32 rings 6 27 34 35 37 38 39 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8ABE00000015 > 105.2299 > 35.522 > 11456790 92 17677058950268934137 12107698 1 16630252394120245835 12166972 35 18272381854168526963 12608794 3 18192126374264144727 12788726 201 17895767187819176515 13512321 179 17559424433741573201 13636023 20 16807599388942230542 14705955 166 17987801774277915243 15064986 96 18268430316024417600 15131766 46 16485539200577870570 15219462 58 17905015107776219966 15406563 5 16199873856689829865 15419008 47 18058733490437899754 15420108 30 17909545408592102262 19309040 13 15050584189487605168 19315092 285 16878212075215967568 21033648 29 18059853957032265395 21133665 82 17616267205462144308 21344244 181 10737290095873072537 21716022 299 11171004603548373876 22223350 30 17832982750263925523 23559900 14 18340780320622416211 244849 19 17913756233675124550 27425 322 15337977858385672832 3411729 13 18119251902604202917 345986 75 17676203546236757175 513532 50 18189907593820725487 57527293 21 18057863871209055922 > 775.31 15.9 4.85 3.43 30.88 8.49 -1.41 -11.92 -8.93 -1.96 0.88 -7.67 -0.52 2.57 > 1673.751 > 428 > 2 5 10 $$$$