49787212 -OEChem-04252401003D 61 65 0 0 0 0 0 0 0999 V2000 1.7279 -3.5180 -1.4266 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 -4.0002 0.0627 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 -0.6870 1.7094 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5576 1.1232 -0.4434 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 -2.9602 1.0735 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8472 0.4319 -0.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 -0.7119 0.6314 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1451 1.4405 -0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5689 2.9967 0.9516 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4199 -2.5509 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 -1.1604 -1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 -1.6774 -2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 -2.8436 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 -2.6148 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 -3.4467 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5297 -2.0415 1.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3984 1.5811 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8304 -0.5752 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5282 0.0505 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5947 2.1472 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0043 0.1057 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 -2.9130 1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9318 -1.5535 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2545 -1.2243 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4855 0.9447 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 0.5185 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 1.1234 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 2.3072 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 2.6292 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3581 4.0600 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 3.7297 -1.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 4.4641 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 4.8250 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1303 -3.3683 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3847 -0.3704 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0420 -1.0539 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 -1.9171 -3.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 -1.2429 -2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 -2.5127 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -2.2234 2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6598 2.3783 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7148 1.2415 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1955 -1.1082 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3885 -1.3032 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0792 2.9264 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2884 2.5990 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7009 0.5452 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7918 -0.6261 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -3.4025 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 -2.8344 2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 -1.9469 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 1.9411 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 2.4170 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 0.8307 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 0.2744 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 2.0487 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 4.0140 -2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3371 5.3245 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9712 4.8098 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 4.3900 2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 5.8636 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 3 16 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 14 1 0 0 0 0 5 15 2 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 23 2 0 0 0 0 7 26 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 53 1 0 0 0 0 9 28 1 0 0 0 0 9 30 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 49787212 > 1 > 2 86 24 136 179 1 118 191 249 217 60 132 57 203 74 198 201 150 175 197 173 22 214 104 72 210 105 184 49 70 43 205 153 103 36 172 200 193 80 174 222 146 211 6 195 56 10 53 90 40 124 112 176 147 229 162 120 194 113 167 25 41 232 160 46 16 62 5 199 247 26 42 226 139 33 243 238 181 169 11 165 241 213 145 99 154 63 110 84 224 233 107 73 156 219 178 171 20 196 88 234 75 190 157 64 244 245 38 192 48 138 248 69 155 68 109 215 208 7 79 228 17 134 209 52 133 15 141 93 95 123 44 151 216 111 76 12 129 183 106 185 137 140 236 114 83 240 161 87 237 152 61 102 4 13 159 98 235 108 246 149 144 28 242 128 121 66 8 177 204 131 119 142 158 186 206 163 51 21 100 18 47 166 130 115 89 122 117 14 164 50 212 29 96 55 65 23 135 54 97 180 39 30 207 125 239 126 230 82 148 182 223 218 220 34 231 9 170 32 189 101 92 221 127 59 71 45 188 94 227 37 27 202 19 168 91 67 78 3 58 116 31 225 35 187 77 143 81 85 > 44 1 -0.08 10 -0.01 11 -0.2 12 -0.2 13 -0.05 14 0.05 15 0.43 16 0.52 17 0.37 18 0.37 19 0.1 2 -0.29 20 0.28 21 0.28 22 0.37 23 0.17 24 -0.15 25 -0.15 26 0.41 27 0.51 28 0.17 29 -0.15 3 -0.34 30 0.17 31 -0.15 32 -0.15 33 0.14 34 0.1 35 0.1 36 0.1 37 0.1 38 0.1 4 -0.56 5 -0.57 51 0.15 52 0.15 53 0.4 56 0.15 57 0.15 58 0.15 6 -0.84 7 -0.62 8 -0.87 9 -0.62 > 10.8 > 11 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 1 8 cation 1 8 donor 1 9 acceptor 5 1 5 13 14 15 rings 6 4 6 17 18 20 21 rings 6 7 19 23 24 25 26 rings 6 9 28 29 30 31 32 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7B14C00000002 > 87.6668 > 55.823 > 10290309 65 17907311188059278929 10581848 31 18122068598050004181 10675989 125 18411139130208311529 12522641 24 18340776949426309185 12788726 201 17615980911172118402 13540713 4 18115885142808930675 1361 2 18270679766697323959 14068700 675 18057885749302255560 14931854 50 18191894282889703046 15082195 135 18342461447630478327 15210252 30 18264502697893322834 15439362 3 18409732902054619988 15664445 248 18269278954513002330 15927050 60 18196934581023816919 16067689 134 17908156382316148857 17492 54 18117302323255840446 21987440 362 18122067765664781436 22311459 1 18264204708936391739 23191077 185 16964082060761879308 23559900 14 18413389821809105835 24771293 8 18270669862211861794 24771750 20 18263097629069318821 3298306 158 18124606524726961004 394071 54 18412544284239916529 4066623 53 18053387596295491790 5265222 85 17614294680862941564 53794403 172 18408888464117734079 9981440 41 18192148420304381905 > 648.78 14.17 6.95 1.65 28.03 3.79 0.11 7.75 4.24 -11.19 -0.62 -2.16 -0.09 1.63 > 1356.001 > 370.9 > 2 5 10 $$$$