24790240 -OEChem-04242403223D 52 54 0 1 0 0 0 0 0999 V2000 1.2666 -2.2903 1.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 0.2900 -0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 -0.8003 -1.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2395 -0.0820 0.5514 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8656 1.7440 -0.1109 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 1.3582 1.0900 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7225 1.2792 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 0.4038 2.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 -1.0193 1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 -1.1836 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 -0.2031 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 1.0782 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7053 0.1293 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 1.5638 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0255 0.0331 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2735 2.6676 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8169 0.4740 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7240 -1.1741 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5475 1.1513 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1376 0.4804 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9445 -1.2631 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7681 1.0622 -1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 -1.6165 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5163 -0.8771 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4665 -0.1450 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1338 -3.0607 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 2.3893 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 1.8238 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 1.7584 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4301 0.7138 3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0706 0.4217 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 -1.6400 2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -1.4366 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 0.4437 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 -1.2304 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6017 1.1400 1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 -0.5365 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 1.2948 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3387 2.5145 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 2.3285 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 3.6423 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3625 2.7781 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3264 -2.0525 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 2.0967 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7521 1.3534 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4881 -2.2033 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1743 1.9327 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4832 -1.2650 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4167 -0.2144 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8472 -3.3584 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3198 -3.3288 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0187 -3.6376 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 2 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 24790240 > 1.2 > 1 69 58 44 129 123 265 89 42 31 237 65 49 233 82 160 88 138 252 248 229 5 135 210 166 32 276 120 38 223 33 140 60 2 239 192 179 48 118 95 14 152 255 263 64 137 284 181 103 186 144 24 85 215 56 279 149 246 119 275 249 216 102 285 235 15 173 61 74 290 170 176 178 220 158 291 280 36 113 228 226 34 3 99 83 21 274 289 86 185 268 20 8 238 4 81 62 28 187 242 161 200 13 245 199 80 190 148 224 236 218 11 23 59 227 260 202 164 198 7 115 16 251 264 195 93 106 77 121 211 157 151 231 130 182 110 98 286 177 68 127 203 232 107 281 219 97 90 205 243 70 47 35 214 75 247 116 122 22 71 132 282 63 283 204 94 254 183 12 180 159 136 96 45 17 104 225 174 66 156 139 147 142 67 213 167 150 72 25 194 258 84 79 184 146 256 270 117 145 114 257 9 39 277 105 267 288 126 162 141 287 230 172 52 241 253 125 78 266 131 163 87 269 165 271 30 18 53 201 6 259 37 40 55 209 261 134 100 143 91 212 272 111 10 73 207 193 26 101 46 217 76 222 206 153 29 128 234 92 189 171 41 191 240 19 168 208 112 250 278 175 197 43 57 109 244 154 273 262 108 124 188 27 51 54 133 155 196 50 221 169 > 32 1 -0.57 10 0.57 11 0.3 12 0.57 13 0.14 14 0.48 15 -0.14 16 0.3 17 -0.04 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.04 24 -0.15 25 -0.15 26 0.18 3 -0.28 4 -0.66 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 0.06 7 0.3 9 0.06 > 8 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 3 17 20 23 24 rings 6 15 18 19 21 22 25 rings 6 4 6 7 8 9 10 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 017A44E000000001 > 52.7979 > 30.448 > 10554248 39 17458350702768227390 10838868 229 9797765136775232220 11524674 6 15626221338408524581 117089 54 17975697504989710763 11961588 58 17312820502728984984 12166972 35 18343586257069262560 12645989 146 18263086531459368606 12760667 363 14476960077777142124 12988421 55 12540972937915865053 13103583 49 13038902270231659773 13257819 101 13262668236528575243 13583140 156 13695880215940143529 13631057 29 18411131459733882559 13668630 136 17846504691303864572 13673619 4 17203887474728282633 13690498 29 18337381734728564423 13782708 43 16917057876242424062 13941219 33 11959735953818138164 14251764 30 17418085572671386551 14347424 109 9295293825039732500 14466204 15 8935003693785379239 14767858 380 18187362142513221852 14856354 85 18202567289557483061 14930077 153 18191030208199127582 14931854 50 18188473762561783991 14955137 171 17489581311803865657 15003188 100 18113902689121514044 15021287 119 14405186187698645395 15082195 135 18187936135740470412 15119646 57 15720491181000388543 15142383 8 11169910598590540542 15183329 4 18411136926831877738 15461852 350 12901556745172713441 16994733 274 16081357519712272069 21150785 3 18335142003625294052 21403212 168 11383840355303206501 21521239 73 18408600379275947652 2303208 19 17203321221881498896 23035841 295 18130786750552911679 23198884 109 17967814937781155118 23559900 14 18269823359251385321 2838139 119 16660360359872994316 3117164 225 9655279445841508838 4107672 100 18409162187348726693 4258327 124 17023766631307260790 4325135 7 18408323276333338461 445580 160 18130788975167130143 484989 97 18189344635129819954 497634 4 18411135792976570125 504843 32 14418139534523039641 513202 73 14764351535294807411 5207 217 17240482524461660649 54039377 194 18335146440558950419 6009941 240 16845021126276830809 9981440 41 9367073315687635901 > 507.5 19.73 2.31 1.57 17.83 0.57 -0.57 5.09 11.43 -3.16 -0.09 0.03 0.01 -1.03 > 1069.343 > 284 > 2 5 10 $$$$