3152845 -OEChem-04192417583D 50 53 0 0 0 0 0 0 0999 V2000 -0.3426 -0.6700 -0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 -0.9537 1.7599 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 0.2366 2.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2254 2.0637 -0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1539 1.1553 -1.1147 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4711 -0.9027 -1.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 3.3718 1.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 -1.1359 0.2911 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 2.5701 2.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 0.0553 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 -0.3772 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 1.2999 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 -1.0540 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -0.4272 -1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 2.6114 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 -0.8537 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 1.2555 1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1196 -2.3279 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 -1.7850 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 -2.8320 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 -0.0243 -2.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 3.2635 -1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 -1.6349 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0535 -0.4051 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2885 -2.7192 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4409 -0.2610 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 -2.5752 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 -1.3461 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0419 1.0202 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7087 3.3818 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6628 0.3295 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0428 -2.8770 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3636 -0.7740 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3054 4.3548 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1260 -1.4827 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8308 2.9498 2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -3.8381 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 0.3114 -3.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -0.8677 -3.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8751 0.7945 -3.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 2.5353 -2.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1762 3.8529 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 3.9331 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 0.4428 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8707 -3.6898 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3076 -3.4197 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3346 -1.2503 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8701 3.5035 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9506 4.0987 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6334 3.5697 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 29 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 34 1 0 0 0 0 8 16 1 0 0 0 0 8 35 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 3152845 > 1 > 1 233 82 27 44 63 110 249 155 114 161 102 240 48 88 190 245 126 79 189 181 115 253 175 158 210 234 68 272 169 209 129 25 268 105 188 112 149 156 72 278 276 269 150 208 52 101 204 281 164 127 135 193 74 185 36 238 239 87 236 260 120 98 232 176 225 227 47 145 259 207 257 86 183 212 111 174 199 275 153 109 211 131 67 65 223 29 267 89 217 75 261 243 117 50 130 277 85 78 81 69 140 163 91 41 43 142 229 196 171 215 252 152 254 143 8 116 172 39 265 14 242 71 28 280 128 157 2 139 113 237 107 37 241 77 66 5 58 103 45 170 95 244 173 214 270 7 83 197 206 10 224 255 258 32 246 138 203 35 146 137 271 221 73 256 273 216 228 61 119 262 20 59 22 132 222 148 235 218 279 123 21 184 19 154 266 248 194 13 108 205 187 18 136 198 134 90 124 100 38 159 31 191 34 125 17 96 30 16 53 64 57 247 177 70 92 80 33 24 84 49 213 51 186 180 97 201 250 166 76 202 219 121 251 192 6 231 178 263 104 15 179 230 168 23 3 226 220 144 195 54 55 46 160 200 26 93 11 141 94 40 12 165 62 9 42 264 147 122 274 182 99 167 4 118 133 151 106 60 56 162 > 40 1 -0.28 10 0.46 11 -0.12 12 -0.12 13 -0.04 14 -0.04 15 -0.04 16 0.62 17 0.62 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 0.14 22 0.14 23 0.05 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.63 3 -0.57 30 0.28 32 0.15 33 0.4 34 0.4 35 0.37 36 0.37 37 0.15 4 -0.43 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.41 9 -0.41 > 6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 5 1 13 18 19 20 rings 5 6 8 11 14 16 rings 5 7 9 12 15 17 rings 6 23 24 25 26 27 28 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 00301BCD00000001 > 83.8886 > 64.138 > 10439779 11 18267006272731536401 10764073 3 17984104237729750848 11421498 54 15502647161832581028 11513181 2 18054227906229599765 12596602 18 15864361246591702501 13134695 92 16774082903262692538 13782708 43 17986682669696201823 14466204 15 18409722928802675859 14931854 50 18198336252881904325 15163728 17 17103139435003183996 15210252 30 18335148553239579940 15238133 3 18261386711503719554 1601671 61 18337670823943928966 16992727 255 18262812756863738916 17349148 13 16916801715592426922 17844677 252 18335426823938565815 19930381 70 12140728194801359661 21033648 29 17417514857026931626 21279426 13 18340489971794541646 21709351 56 18342451569569356671 221357 26 18343305903015089151 22393880 68 18411697708058793311 23536364 44 18129400214687259021 23559900 14 18412537726436687179 24893992 56 18410570644875131481 3052486 1 18338514127882328752 340366 18 17703513306289315718 3411729 13 18053658355476245216 350125 39 18409733988981701235 46194498 28 18057618748344552087 508706 21 18338785763621785405 5219985 13 17190937675769226984 6086070 43 18339061753746041039 6823239 73 18410005572374617697 > 568.12 12.3 3.88 1.67 8.93 2.66 0.05 -0.24 4.34 2.42 -0.44 -2.44 0.68 1.06 > 1258.502 > 307.6 > 2 5 10 $$$$