53364497 -OEChem-04272400483D 58 62 0 1 0 0 0 0 0999 V2000 -0.8729 -3.0521 1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 -2.2710 0.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 -1.8066 0.3725 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 -1.3121 -0.8879 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 -0.9060 -1.1443 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 -0.9649 -0.2688 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4783 -1.1061 -1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4928 -2.2481 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8353 -3.5510 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 -3.3930 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6439 -0.3738 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 -2.4078 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7962 1.1123 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8993 1.9758 1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8349 1.6288 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 -1.7890 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 3.3559 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9766 3.0089 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1613 -1.1957 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 3.8723 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5602 -0.9302 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 0.3660 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 -2.0068 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 1.5127 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4414 0.5855 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7996 -1.7875 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 -0.4912 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8933 1.9417 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 2.1855 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0591 3.0437 -1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 3.2873 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 3.7165 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 -0.2633 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7304 -1.3260 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 -0.1753 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9080 -2.3726 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3346 -2.0109 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5877 -4.3442 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1088 -3.8619 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8429 -3.2168 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 -4.3167 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 -0.5712 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 -0.8522 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0835 1.5860 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5504 0.9702 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6096 -2.1759 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3415 4.0281 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7872 3.4112 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 4.9468 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 -3.0267 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8563 1.5888 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4740 -2.6258 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3768 -0.3205 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 1.4286 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 1.8635 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 3.3775 -2.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 3.8104 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 4.5738 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 19 2 0 0 0 0 16 46 1 0 0 0 0 17 20 2 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 32 2 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 M END > 53364497 > 1 > 1 6 196 12 116 39 45 183 65 252 37 160 267 117 124 109 186 274 225 127 221 38 262 107 243 147 203 248 78 244 241 122 261 191 171 249 247 123 34 189 154 139 88 98 175 47 266 17 76 231 5 144 159 235 20 84 15 56 87 89 10 276 232 218 268 25 198 102 181 121 50 165 43 120 142 23 46 264 258 74 254 230 197 101 237 136 4 126 188 208 212 270 222 202 176 213 58 229 164 13 240 269 36 128 79 41 75 104 207 81 273 28 234 40 193 206 239 226 174 115 271 242 190 66 61 194 30 18 110 179 77 172 263 100 68 21 138 210 119 52 150 204 2 57 140 209 71 169 130 170 53 96 205 97 16 245 73 228 227 151 51 145 201 60 90 236 251 95 158 92 14 153 111 166 29 250 112 214 257 256 195 19 137 3 217 259 134 42 22 118 182 54 69 199 129 185 64 26 161 80 106 200 82 125 178 238 156 211 184 99 103 141 72 162 246 152 167 146 24 59 44 85 265 83 216 220 224 192 7 105 9 253 27 215 275 168 255 113 32 70 11 272 63 86 173 148 31 8 108 260 67 91 48 94 233 157 114 33 223 177 135 49 155 131 35 93 149 133 132 187 219 277 55 143 62 163 180 > 42 1 -0.57 10 0.3 11 0.14 12 0.64 13 -0.14 14 -0.15 15 -0.15 16 -0.3 17 -0.15 18 -0.15 19 0.17 2 -0.66 20 -0.15 21 0.05 23 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.56 30 -0.15 31 -0.15 32 -0.15 4 -0.42 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.23 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 6 0.3 > 7.2 > 6 1 1 acceptor 5 3 4 5 16 19 rings 6 13 14 15 17 18 20 rings 6 2 6 7 8 9 10 rings 6 21 22 23 25 26 27 rings 6 24 28 29 30 31 32 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 032E471100000001 > 96.8331 > 30.45 > 10439779 11 18340478972409833008 10864689 126 17907019474228453972 1100329 8 18337111168288569376 11513181 2 18271818955353839190 11763715 3 17760947524463940735 12107183 9 18049153381037762690 12107698 1 18342170111556159287 12978246 48 18338528460478683625 13122387 1 17545042598286147801 14117953 113 18121221974228232437 14251764 38 18338237192474767437 14466204 15 18190181191600659696 15064981 194 18261964054478443959 15238133 3 18188221918410902534 15297060 5 17629481883011126617 15419009 47 18270116808264191994 15781502 589 17324635592936402385 17809404 112 16343430530901849989 19311894 1 18340487755427600439 19930381 70 17259901244306995801 20764821 26 18337400434304540489 21033648 29 17314208103161069087 21133410 62 17970336020062049861 2132832 1 18339348777482647703 23227448 37 18341897377132859629 23559900 14 18117830212974720090 25265897 201 17843150055077759567 338550 245 18335147478960120557 3388396 114 17910102852577623445 3493558 16 18343023267801148550 392239 28 18190201103781369939 4144715 1 18409460176021529122 463206 1 18342459227338173025 508706 21 18259980491897777445 6086070 43 17606648505378482870 6328613 192 18334024887048053532 6700243 42 17270912720078627903 > 632.75 12.81 5.59 1.39 6.27 2.17 -0.24 0.3 -0.42 -5.34 0.06 -0.69 -0.05 -2.4 > 1389.403 > 339.9 > 2 5 10 $$$$