645847 -OEChem-04252407413D 62 66 0 1 0 0 0 0 0999 V2000 -1.7320 0.8474 -1.6640 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8722 2.4641 -0.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 -0.2442 -2.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9054 2.1937 -2.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0315 -2.5241 0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5896 -0.4242 1.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4896 -2.1064 -1.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 0.8580 -0.4414 N 0 0 1 0 0 0 0 0 0 0 0 0 2.7186 -2.1303 -1.2466 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 3.0582 -0.2096 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7317 4.3368 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 2.0760 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 4.7755 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8445 3.4536 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2711 -0.3802 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1452 -0.8153 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1757 0.4488 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 -0.4170 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5278 -0.8608 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 -1.7354 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 -1.7178 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5502 -0.8850 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 1.4673 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5862 -0.4495 1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7041 -1.1978 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4654 -0.1794 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0977 1.1547 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0786 -2.1645 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 -1.7502 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8837 -0.8947 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3864 0.4650 2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3798 -2.7057 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6752 -1.7940 1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5173 -2.2226 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 3.3056 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 5.0776 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 4.1308 1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 1.8142 1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 2.5379 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 5.4720 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 5.2546 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6503 3.4723 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 3.1678 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 -0.2480 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 -1.1854 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 0.2441 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9675 -1.6901 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6812 2.5126 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 -2.7532 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6913 1.9535 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 -2.8296 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7109 -0.5765 1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 1.4192 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3299 0.6915 3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 0.0017 3.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0538 -2.5098 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 -3.7537 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9741 -1.9606 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6897 -1.9690 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0865 -2.3326 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5136 -3.2020 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0358 -1.5089 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 5 25 1 0 0 0 0 5 32 1 0 0 0 0 6 26 1 0 0 0 0 6 33 1 0 0 0 0 7 20 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 21 28 2 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 645847 > 1 > 1 20 101 34 112 32 223 178 243 193 136 231 207 121 156 219 64 133 44 203 163 148 250 83 41 77 229 24 181 113 57 171 134 240 170 103 62 161 91 18 153 252 195 196 95 53 10 179 185 151 174 71 227 197 40 184 45 233 247 58 115 9 189 80 25 214 205 42 61 127 147 144 16 86 43 239 187 192 241 249 190 105 200 49 84 60 242 131 124 35 63 88 50 167 177 47 210 54 12 19 217 117 33 123 221 150 244 234 104 211 11 138 152 176 89 237 96 102 17 225 36 137 59 158 226 48 140 232 29 132 92 173 65 30 23 201 69 120 149 125 245 75 191 251 236 52 116 82 218 76 90 168 154 97 72 194 146 141 128 66 56 224 70 108 198 248 68 78 160 37 129 118 119 27 164 85 79 230 22 204 220 186 202 215 208 74 6 142 26 139 111 228 15 180 155 212 235 175 216 182 87 122 13 81 246 28 209 162 4 169 39 93 51 8 143 172 94 199 135 7 114 110 159 109 31 107 183 222 2 38 157 98 165 46 206 106 100 213 73 67 126 166 99 55 130 5 238 3 145 14 188 21 > 39 1 1.45 10 0.28 12 0.36 14 0.28 15 0.49 16 -0.12 17 -0.01 18 -0.18 19 0.03 2 -0.56 20 0.62 21 0.12 22 -0.15 23 -0.15 24 -0.14 25 0.08 26 0.08 27 -0.15 28 -0.15 29 -0.14 3 -0.65 30 -0.15 31 0.14 32 0.28 33 0.28 34 0.14 4 -0.65 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.36 7 -0.57 8 -0.85 9 -0.55 > 7.8 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 10 11 13 14 rings 6 17 22 23 25 26 27 rings 6 19 21 24 28 29 30 rings 6 5 6 25 26 32 33 rings 6 9 16 18 19 20 21 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0009DAD700000001 > 85.5885 > 60.991 > 10076449 9 18411143516013264810 10169797 241 18048625860279965859 11445158 3 18339355365809402493 12107183 9 18269285582306975737 12166972 35 17749394720405564044 12422481 6 17917702492180320564 12758862 65 18188510063076835099 13540713 4 18042668646451677741 13673619 4 18113057138529654877 13782708 43 17821442469603242691 14444916 359 17978226394502511328 14849402 71 18264496254978531944 14955137 171 18342734118034611840 15021287 119 18272925033896868087 15064986 96 17918003763020021269 15183329 4 8790887371748772487 15324884 4 17981568703496678976 15448158 91 18261403299317042763 15927050 60 17837212941491096700 16112460 7 18337403750324962859 18608769 82 18412261706211432346 18785283 64 18337389473331612724 19319366 153 17696473262571312705 19611394 137 18408047320817468786 1979834 28 17917715694878094678 19841028 212 18044654442172757443 21033648 29 17559655283695984267 21927370 108 18339654334736405218 2260408 40 17417829300277899367 23559900 14 18411129239330879057 24771750 20 17900267695999165236 25222932 49 18187633713633517306 2747138 104 18340484479164139024 3411729 13 18192155021131447793 44802255 64 10159109814952856712 469060 322 17678469553992369692 5104073 3 18265914608757849931 6371380 46 18114177507162334833 7495541 125 18260829306284310606 9962374 69 18340766057231146671 > 658.38 16.53 4.53 1.74 5.67 6.13 0.1 -16 -7.44 -2.43 0.08 0.2 -0.25 2.14 > 1419.422 > 363.4 > 2 5 10 $$$$