2473636 -OEChem-03282419083D 32 33 0 0 0 0 0 0 0999 V2000 -3.9222 -2.1439 0.0036 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9192 -0.0722 0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 0.6674 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 -1.6606 0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 1.9663 0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5797 2.3666 -0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6662 -0.5662 -0.0163 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8758 1.4864 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 0.1821 0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6862 0.2348 -0.0077 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.8096 1.8944 -0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9479 -0.4443 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1996 0.0851 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 0.5647 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 -0.4565 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1908 -0.9383 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -0.0437 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6337 -2.1982 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 -1.3679 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 0.7454 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4734 1.4993 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3832 -0.2668 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 -1.5341 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 1.1989 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4426 1.1946 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 1.1811 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2631 -0.7936 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1497 -3.1480 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6935 -2.1462 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3972 -2.4654 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5921 1.2503 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0484 2.8808 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 3 22 1 0 0 0 0 4 15 2 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 22 23 2 0 0 0 0 23 30 1 0 0 0 0 M CHG 2 7 -1 10 1 M END > 2473636 > 1 > 1 189 237 86 225 104 93 182 264 243 79 222 126 233 98 196 109 160 255 261 11 241 117 23 215 175 138 122 71 235 24 156 124 251 193 21 89 186 92 125 207 183 66 231 36 236 226 151 133 181 41 15 57 132 265 164 25 174 221 245 232 218 50 129 173 171 144 252 192 254 159 227 198 154 55 3 209 80 185 100 7 59 195 197 114 260 102 145 166 187 211 116 22 201 167 157 139 190 94 253 20 60 263 256 148 6 42 146 169 35 118 230 229 46 202 168 56 143 262 82 200 184 130 165 141 136 238 178 90 19 10 214 240 170 52 131 113 108 172 91 61 158 44 259 152 150 53 140 204 63 88 266 106 258 149 96 120 111 2 39 128 210 29 72 155 27 4 203 219 179 68 9 250 223 38 137 216 110 162 8 224 147 212 84 220 14 105 17 191 142 81 242 249 188 74 180 228 75 30 127 119 37 194 18 205 85 134 135 208 32 26 16 47 103 199 161 248 51 77 58 78 65 97 28 64 54 153 217 70 83 107 31 99 234 176 13 239 73 163 121 5 87 49 177 62 40 112 257 76 244 69 213 115 247 95 246 43 206 12 45 101 34 267 67 33 123 48 > 30 1 -0.08 10 0.96 11 -0.8 12 0.1 13 -0.09 14 0.34 15 0.57 16 -0.15 17 0.05 18 -0.11 19 -0.15 2 -0.43 20 0.81 21 0.72 22 0.22 23 -0.15 24 0.37 27 0.15 28 0.15 29 0.15 3 -0.28 30 0.15 31 0.37 32 0.37 4 -0.57 5 -0.57 6 -0.57 7 -0.52 8 -0.52 9 -0.49 > 8 > 11 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 1 9 donor 5 1 12 13 16 18 rings 5 3 17 19 22 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0025BEA400000001 > 47.1118 > 55.92 > 100830 39 18337671919451142533 10299344 5 18186803582438539062 10595046 47 18336265755563081423 10835480 77 18342452655747721880 11315181 36 18187365459071928231 11524674 6 16917349264114995935 11719270 70 18202280282774483334 12091667 2 18335422378858339683 12107183 9 17831575380134366739 12236239 1 18335420162354489074 12516196 113 18272932739273840624 13073987 5 18408322172606208811 13167823 11 18409445921135414531 13533116 47 13829863370332840254 13885169 127 18410855447543979248 14251732 16 18411699919834951952 14251764 18 18333168375151282143 14933364 13 18411982468152585992 15021287 119 17675929811096952621 15183329 4 18408037399189281075 15461852 350 17561075934967040693 17093844 174 18408601470482555577 17844677 252 18339085981577260929 19489759 90 18410293619025460699 21236236 1 18410855465277716935 21267235 1 18335987562374232867 21279426 13 18339926987502643415 21315763 28 18409729582192060302 23081809 10 17967253109035893462 23402539 116 18413666911919612941 23522609 53 17896625945266633612 23536379 177 18408885131001644274 23559900 14 18343013415547241425 3004659 81 18333449855082297608 335352 9 18411133629093475813 4073 2 18041565840246219522 4214541 1 18410855460903621793 444735 82 18338797948771759856 4463277 17 18410573989947688788 559249 180 18411417306860894763 6327066 14 18044648704133126309 6328613 192 18335987540366834868 7226269 152 18131072606676060473 > 421.15 21.34 2.16 0.58 14.88 0.14 0 1.45 -0.13 -3.03 0 -0.08 -0.04 0.03 > 893.542 > 235.8 > 2 5 10 $$$$