3202944 -OEChem-04262411453D 60 63 0 1 0 0 0 0 0999 V2000 -5.2391 0.5721 -1.2657 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 1.1203 -1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 1.7574 0.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -4.8899 0.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 0.5751 -0.8646 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 -0.1585 0.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 0.8436 -2.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 -0.4070 -2.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6959 1.2296 -1.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 -1.1555 -2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4413 -0.0981 -1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2029 0.7366 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 0.4297 0.7545 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8201 1.6614 1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 -1.5356 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 0.5383 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 1.5398 2.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 2.9201 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7844 -0.3583 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -2.5681 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5488 -1.8168 2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 2.6767 3.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 4.0569 1.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 3.9352 3.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5485 0.3531 -1.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -3.8820 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 -3.1305 2.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0028 -4.1631 2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0687 0.8859 -2.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 1.4819 -3.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3332 1.3820 -2.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 -4.5322 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 1.6362 -2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 -0.1223 -4.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 -1.0250 -2.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 1.8741 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 1.7626 -2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 -1.8878 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 -1.7030 -3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6081 -0.3469 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4229 -0.0462 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1327 0.2195 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 -0.3022 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 0.5646 3.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3835 3.0674 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 -1.2562 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 -0.6678 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -2.2961 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 -1.0209 2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 2.5819 4.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4551 5.0373 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 4.8205 3.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 -3.3492 3.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 -5.1845 2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0284 0.8494 -2.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9517 1.9588 -4.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2831 1.7455 -3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8125 -4.1092 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1936 -3.8736 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 -5.4550 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 31 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 26 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 42 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 45 1 0 0 0 0 19 25 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 26 1 0 0 0 0 20 48 1 0 0 0 0 21 27 2 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 3202944 > 1 > 1 139 193 80 22 180 191 143 195 241 224 172 88 197 31 192 74 71 84 246 249 106 116 26 76 152 170 127 45 200 23 130 25 57 210 124 63 175 202 102 245 32 36 156 64 144 199 132 248 110 166 221 108 75 212 208 164 154 159 194 188 58 90 247 223 70 252 239 238 211 78 12 253 79 187 220 201 17 185 147 151 86 122 167 216 99 182 222 54 140 107 242 155 190 98 44 179 219 60 61 233 157 85 206 62 158 250 72 53 207 113 251 105 235 189 145 142 150 68 30 95 176 204 240 9 118 217 128 160 149 131 100 125 177 73 82 209 115 196 50 183 77 47 129 16 41 28 104 40 244 173 135 237 184 136 18 101 228 38 37 114 181 227 138 111 205 174 119 15 161 186 21 51 243 165 153 83 87 141 91 218 148 4 56 3 213 55 229 6 133 178 11 65 5 198 7 146 69 59 42 137 234 225 120 134 109 49 66 92 230 29 203 48 81 163 169 27 112 117 35 2 52 236 96 43 226 121 13 232 103 20 231 24 168 67 94 93 19 89 97 10 123 33 215 162 8 46 126 171 214 34 14 39 > 41 1 -0.08 12 0.57 13 0.5 14 -0.14 15 0.12 16 0.57 17 -0.15 18 -0.15 19 0.24 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.11 32 0.28 4 -0.36 42 0.37 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.48 7 0.3 > 11 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 5 1 25 29 30 31 rings 5 7 8 9 10 11 rings 6 14 17 18 22 23 24 rings 6 15 20 21 26 27 28 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0030DF8000000001 > 111.1974 > 40.599 > 10165383 225 18115046155417931017 10721379 63 17537147056841767319 11297750 10 17764036052953027278 11578080 2 17834131005592146985 11582403 64 16978089683820972937 11763715 3 17554871196998002595 12058002 1 17172914034373729281 12160290 23 17682381891705737683 12788726 201 17341255861666062925 12977781 61 17698143386236457406 13149001 5 18198905992502997040 14022347 108 16740586496260805995 15775530 1 17692529326819380032 15876981 60 17192045489483772810 15878777 1 11609374408752750265 21304303 282 18194415385521540368 21716022 299 17976533910571602495 23419403 2 17839762686816434233 23559900 14 15696847364476759797 484985 159 17905091077131131122 550186 7 17044255102039620709 57527306 92 15241228084640232615 59444896 2 17405437598005966041 70251023 43 17417801868902171805 > 634.82 7.99 5.74 4.53 1.65 5.42 0.48 -2.75 -12.87 -1.21 6.24 -0.43 -2.49 4.18 > 1348.996 > 353.8 > 2 5 10 $$$$