64482355 -OEChem-04252403043D 35 37 0 1 0 0 0 0 0999 V2000 -3.8497 0.5957 1.6282 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 1.0203 0.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 -1.2868 -0.3616 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 1.0965 -0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5157 -0.3954 -0.7358 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 1.6575 -0.3046 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1048 0.7968 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 0.2086 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 0.5776 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 2.4955 -1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 0.9987 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 0.4104 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 -1.1374 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -0.9069 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 -1.7087 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6952 -0.0612 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 -1.1916 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7364 -0.8132 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 -2.3565 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 2.3714 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 0.0857 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 1.7069 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 1.7675 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7301 1.8887 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 3.3149 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6076 2.9377 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3232 2.0394 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 -1.7482 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 -2.7461 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3956 -0.2472 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2650 0.2413 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4156 -1.2783 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 -3.0125 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1905 -2.9472 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6683 -2.0246 -1.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 5 9 2 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 64482355 > 0.6 > 1 264 269 187 63 6 89 19 246 259 267 45 221 280 121 200 162 188 240 181 22 11 254 58 62 13 68 164 79 272 90 281 94 175 238 8 142 85 182 274 33 124 205 138 130 145 111 166 178 247 244 276 52 56 30 147 75 96 74 140 137 71 253 241 25 168 51 169 176 123 243 197 80 151 65 215 29 228 114 42 252 226 14 258 219 204 115 60 236 16 271 36 192 214 163 27 167 152 76 104 139 113 73 131 149 119 249 28 57 273 270 38 144 275 231 118 93 227 132 77 10 156 50 261 37 44 217 48 12 86 67 186 206 179 23 49 195 69 127 159 196 239 122 41 257 216 59 46 31 15 83 66 54 160 158 148 109 105 82 99 266 135 24 32 78 129 234 157 232 161 17 53 210 102 2 282 92 207 136 21 194 225 222 202 255 134 143 120 233 98 43 150 88 183 224 223 72 133 61 4 180 116 34 155 251 81 248 191 262 209 212 20 100 39 95 125 173 35 213 9 201 141 189 220 117 87 112 208 103 199 190 70 40 153 193 263 97 64 91 245 5 265 165 171 84 3 174 250 184 170 235 203 18 108 218 128 154 146 230 47 278 172 177 260 110 107 7 26 211 101 268 279 126 198 229 106 277 185 242 55 237 256 > 23 1 -0.08 11 -0.15 12 0.08 13 -0.15 14 0.08 15 -0.15 16 0.56 17 0.05 18 -0.11 19 0.18 2 -0.36 23 0.36 27 0.15 28 0.15 29 0.15 3 -0.36 32 0.15 4 -0.9 5 -0.57 6 0.45 7 0.41 8 -0.14 9 0.2 > 4.6 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 9 17 18 rings 5 2 3 12 14 16 rings 6 8 11 12 13 14 15 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03D7EC3300000001 > 30.7295 > 40.751 > 10366900 7 18113336431230443456 10680689 15 18260269607684780137 11370993 144 18057897844246633057 11405975 8 18046060463138499672 11552529 35 17560513001945919087 12107183 9 17339582396505364923 12596602 18 16773518862219104323 12633257 1 15553610763495697727 128620 24 18113340790759437328 12916754 54 18413106186532800249 13103583 49 17274836782836701595 13167823 11 18131353011625658778 13544653 18 18408608080294967937 13675066 3 15123795075879246497 14251732 17 7997977876976304904 14787075 74 18409731802526745712 15196674 1 18342175553005221478 15420108 30 11682955822985654436 15880784 105 18202285839902404139 17093844 174 11311765164631046044 17349148 13 16950291693255105328 17844677 252 18411986840746272120 18785283 64 18127117792232286920 18927931 339 17822020782754830547 19141452 34 18412831274861801081 19489759 90 16443344269209202312 200 152 18131071528206531474 20261772 1 17917144000218473071 20681651 13 18268424647015571075 21150785 3 18262250971573883334 21315759 148 16630538352989572214 21618674 57 10879996848092174492 21673915 165 18343020025280532415 21709351 56 18113336375860293628 221490 88 18267306435174456422 22393880 68 18043810888292141662 22950370 63 18131357409798770536 23402539 116 17530965765294285629 23557571 272 18114462245301776277 23559900 14 18341037610606550377 2871803 45 18333722529423345707 3268164 11 17385439891205222525 4214541 1 18341050726977430977 4325135 7 18408889559524350780 474229 33 18410011057026722962 5104073 3 18341326678916090240 6913067 236 18041549321659164496 7495541 125 18273212015269526392 > 373.16 13 2.1 1.12 5.41 0.02 -0.11 4.7 -0.48 -1.96 0.83 -1.51 -0.31 0.36 > 788.361 > 214.4 > 2 5 10 $$$$