53316029 -OEChem-05032419553D 65 69 0 1 0 0 0 0 0999 V2000 -6.0490 -3.1276 -3.2033 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 2.8098 -2.2348 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 3.1481 -0.1015 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 1.1303 -0.8539 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2271 -0.2477 2.7269 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6659 0.9672 0.8056 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6603 -2.3918 -1.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6443 -2.0882 0.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 0.8770 1.4813 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6245 -1.3027 0.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 -0.6661 0.9948 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 -1.0139 0.5338 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5599 1.1041 1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 0.2168 1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 -0.3858 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 1.9223 1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 -0.9849 -0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4896 2.3143 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 2.3134 2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 -1.9173 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9226 0.3717 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 -1.9589 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4762 -1.9558 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 0.0132 -1.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 2.1852 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 2.8072 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 2.5488 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 -2.1702 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9415 -1.9286 -2.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6091 0.0403 -3.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1251 -1.7820 1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 3.1711 -1.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7235 -2.1980 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 3.0416 -1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 -2.0246 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 -0.9305 -3.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5119 -1.8142 2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9799 2.4113 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 -2.3206 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6067 -0.1843 3.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 -1.8684 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 1.5785 2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 2.8443 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -0.0594 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 3.2358 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 2.3353 3.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9633 2.3201 2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 -2.7478 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 -2.0773 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8154 -2.7343 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 0.7755 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 1.8103 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 2.9240 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9328 -2.3074 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 0.8170 -3.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -1.6247 2.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 3.5566 -2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 3.3308 -2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8617 -0.8970 -4.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9585 -1.6796 3.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4944 -1.5064 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4201 -3.2646 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9132 0.8566 3.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2287 -0.6717 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7251 -0.7166 4.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 21 1 0 0 0 0 5 40 1 0 0 0 0 6 21 2 0 0 0 0 7 33 1 0 0 0 0 7 39 1 0 0 0 0 8 35 1 0 0 0 0 8 39 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 28 2 0 0 0 0 22 31 1 0 0 0 0 23 29 1 0 0 0 0 23 50 1 0 0 0 0 24 30 2 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 32 2 0 0 0 0 26 53 1 0 0 0 0 27 34 2 0 0 0 0 27 38 1 0 0 0 0 28 33 1 0 0 0 0 28 54 1 0 0 0 0 29 36 2 0 0 0 0 30 36 1 0 0 0 0 30 55 1 0 0 0 0 31 37 2 0 0 0 0 31 56 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 35 2 0 0 0 0 34 58 1 0 0 0 0 35 37 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 39 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 > 53316029 > 1.4 > 53 260 33 114 167 5 223 123 229 215 237 12 194 209 97 171 205 181 4 151 150 219 254 206 76 153 83 142 75 204 109 70 180 68 195 258 162 187 247 177 211 80 210 221 138 189 228 141 261 257 117 224 24 116 104 23 54 81 51 44 188 231 240 136 39 63 96 262 172 43 170 103 197 106 249 139 86 56 2 252 227 246 73 15 78 251 110 45 155 207 179 147 59 101 148 175 157 16 176 135 238 102 91 256 185 248 145 49 95 230 250 79 173 58 111 214 121 156 30 134 239 72 77 88 112 99 11 42 255 92 89 158 208 29 31 216 98 164 20 74 140 212 203 71 220 8 125 149 232 1 48 66 19 90 217 35 119 244 222 115 161 174 259 84 18 126 201 124 234 160 152 3 7 118 40 166 165 108 122 57 133 28 93 143 168 22 67 236 199 105 192 242 235 183 82 137 225 191 26 186 144 107 52 38 241 17 34 46 9 131 196 253 21 120 226 129 178 65 159 69 36 14 50 62 200 25 6 13 245 190 128 37 202 47 182 132 198 85 213 60 55 87 32 233 10 163 146 218 127 41 154 243 61 64 193 94 27 169 184 100 113 130 > 52 1 -0.18 10 -0.7 11 -0.82 12 0.53 13 -0.04 14 -0.12 15 0.55 16 0.51 17 -0.14 18 -0.14 19 0.14 2 -0.34 20 0.51 21 0.71 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 0.18 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 1.16 39 0.56 4 -0.34 40 0.28 44 0.4 5 -0.43 50 0.15 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 -0.57 60 0.15 7 -0.36 8 -0.36 9 -0.52 > 10 > 10 1 11 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 9 10 11 15 cation 5 7 8 33 35 39 rings 6 17 23 24 29 30 36 rings 6 18 25 26 27 32 34 rings 6 22 28 31 33 35 37 rings 6 9 10 12 13 14 15 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D89BD00000035 > 109.5826 > 50.903 > 10622 236 18272928349421768391 10974685 15 16081944795859194466 11135926 11 18189622820763423156 11331351 85 18129668478603400360 11445158 3 18114762494271542783 11763715 3 17917421034235669832 13636023 20 18046312423041962207 13782708 43 17023479637023469931 13911987 19 17822291232535376074 14068700 675 18265876000779873854 15131766 46 18044953504518064901 15361156 5 17918275350618305522 15815584 197 17097186528104297592 15849732 13 17987797398555429819 15968369 153 18337103467185886957 18365409 1 17772455800004363949 20511986 3 18130516309189792905 20775530 9 18335701590487694152 208703 8 18190197706230291914 21033648 144 16809831492194392341 21344244 246 18192699253907251582 21814621 53 14562536155184919258 22899556 105 17985263234169636935 244849 19 17022896878496158099 24771293 8 18341886416898592634 3388396 114 18268152127136317428 4066623 53 17460845510987093284 44880168 125 17767684954468626734 45266715 3 17910099541389751316 46194498 28 16589163794808266284 469060 322 18266724793449510046 5081480 168 17894911810896389845 > 764.81 15.68 4.28 3.48 4.55 1.2 -0.77 -12.46 -0.17 3.46 -2.27 -5.61 0.1 -6.73 > 1667.295 > 419 > 2 5 10 $$$$