3616605 -OEChem-04232419153D 44 46 0 1 0 0 0 0 0999 V2000 -3.7688 -0.0609 0.7232 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 1.5709 0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 1.5213 0.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -1.6981 -0.0732 N 0 0 2 0 0 0 0 0 0 0 0 0 2.9073 -0.3283 0.1099 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 -0.3076 -0.5892 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4772 -0.2738 0.5519 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5581 0.9892 -1.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -1.8142 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 -0.6272 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7013 0.3760 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 0.2205 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 -2.6572 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 -3.1413 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 1.5234 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2774 -0.5371 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2852 0.7568 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 0.8914 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7324 2.0631 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5629 0.0025 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7902 1.3027 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3586 0.2541 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5114 0.1638 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6214 -1.1316 1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9196 0.9416 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 -2.3690 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 -3.6358 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6765 -2.7711 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 -3.7907 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -3.6333 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 -3.0566 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -1.0021 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6568 2.1368 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 -1.5384 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 0.5305 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9984 1.9519 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9111 3.0733 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3855 -0.5862 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7910 1.7230 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5421 -0.1025 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2409 -0.6026 2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6781 -1.3703 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0600 -2.0525 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4046 1.4695 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 11 2 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 32 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 22 2 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 3616605 > 0.8 > 1 133 187 198 72 252 269 224 170 144 19 205 203 70 128 213 12 75 134 100 113 49 125 235 180 209 280 176 177 171 37 115 14 265 197 15 168 223 132 184 98 247 271 167 139 4 86 147 214 258 233 211 93 169 8 26 221 67 160 157 117 84 135 152 57 137 289 17 232 142 207 156 194 287 56 99 87 73 158 208 107 129 202 82 52 151 65 173 145 6 228 264 138 230 83 80 172 66 90 226 28 63 261 216 3 268 281 120 259 278 284 277 242 155 108 248 234 29 62 13 44 131 249 191 164 7 263 181 59 88 85 219 123 92 69 174 182 275 39 18 272 64 54 178 159 162 283 257 116 111 255 149 96 16 31 106 47 185 256 175 236 150 254 288 183 188 210 217 89 250 231 266 240 206 253 195 78 55 101 11 204 130 225 220 34 40 121 102 140 267 285 74 201 76 10 246 146 114 81 218 186 243 43 193 222 165 50 237 196 119 105 262 215 260 42 189 104 103 239 118 77 25 36 192 60 20 22 274 143 148 227 21 95 279 46 141 286 238 161 58 245 32 190 48 24 127 270 30 94 241 282 200 199 33 136 68 51 5 91 244 53 35 122 110 41 9 23 212 154 251 126 45 229 38 109 27 179 61 2 112 276 153 97 124 166 71 163 79 273 > 33 1 -0.29 10 0.12 11 0.62 12 0.12 13 0.37 14 0.14 15 -0.15 16 -0.15 17 0.57 18 0.29 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.24 23 -0.3 24 0.26 25 0.08 3 -0.57 32 0.37 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.49 40 0.15 44 0.15 5 -0.16 6 -0.54 7 0.05 8 -0.57 9 -0.04 > 6 > 7 1 2 acceptor 1 3 acceptor 1 6 donor 3 7 8 22 cation 5 4 5 9 10 11 rings 5 7 8 22 23 25 rings 6 12 15 16 19 20 21 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00372F5D00000001 > 81.7735 > 35.556 > 10 15 18186799218794146376 10050765 1 18124034524787180765 10165383 225 18408603687197623548 10299344 5 16200434667206432789 10319688 140 17916031157471672894 10411042 1 17907859501735080038 10447042 23 18340200800468395479 10835480 77 18262231128519423237 11315181 36 18413671310731307153 11719270 70 18409726249018312122 12236239 1 17418095412409682857 12730499 353 18410012122373628746 12838862 33 18269538551263884944 13533116 47 17458899336951696882 14123256 10 18342175565974545377 14461889 52 18040155136319653442 14840074 17 17846775205170913173 14856354 85 16056878061877848277 15131766 46 17026013019837447020 15183329 4 10951778464648188071 15475509 35 16516231922324320834 15849732 13 18334015016770134916 21049683 118 18193251183396572226 21267235 1 18271531905989268062 21315759 40 16200435749569703358 21344244 181 17489319559797150206 21521721 280 18201722889896222360 21623969 137 18410860958303784507 22224240 67 18411979186839717858 23559900 14 18409725205937390865 255183 451 17628928833395666278 3178227 256 18341057401203596041 335352 9 18342744006040656270 3545911 37 18408603660330372380 4073 2 18113341912347347251 4325135 7 18343581837120095205 4340502 62 17530679905556996786 5104073 3 18264209115134682697 5486654 2 18272932738793773094 5758199 1 18130791174168825161 59755656 215 18335420153606240460 > 481.69 20.91 2.28 1 21.29 1.61 0.13 -6.53 0.28 -2.74 0.06 1.31 0.13 1.4 > 1020.014 > 272.4 > 2 5 10 $$$$