59428650 -OEChem-04232406293D 64 67 0 1 0 0 0 0 0999 V2000 2.4376 -0.9799 1.0929 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 -2.3625 1.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 0.0367 1.8713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 -0.2665 -1.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9161 3.5601 1.8686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 -0.8967 -0.5150 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.4401 1.4338 0.0619 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 4.0482 -0.3899 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 -2.7941 1.0037 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 0.4464 -1.0125 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8766 0.7075 -2.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 -0.4376 -3.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 -1.7654 -1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 -1.8175 -2.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 0.4775 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 1.6802 0.3814 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1065 -0.4716 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2763 0.8428 1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 -0.5986 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 3.1724 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0896 -1.4206 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4429 0.8801 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7094 -1.1072 0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -1.6596 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 -2.4868 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4090 -1.0179 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 1.2829 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8954 -0.5244 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7454 0.3339 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4920 -3.3160 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 3.5825 -1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 5.4951 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8612 -1.3415 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6605 -2.7156 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 1.2343 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 1.6315 -2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 0.8744 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 -0.3477 -4.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 -0.3424 -3.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 -2.7819 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 -1.3870 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 -2.2454 -2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2092 -2.4922 -3.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 1.4265 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 1.9775 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1994 1.2593 2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 0.8842 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 -2.4784 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 1.6377 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 -1.7114 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9166 -3.7231 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1745 -1.7566 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0246 2.3352 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 0.5451 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7728 0.6473 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 -4.3859 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 4.4285 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 2.9125 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 3.0542 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 5.8515 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1237 5.7718 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 5.9557 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7778 -0.8975 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4238 -3.3315 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 4 15 2 0 0 0 0 5 20 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 45 1 0 0 0 0 8 20 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 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 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 28 2 0 0 0 0 24 50 1 0 0 0 0 25 30 2 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 33 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 34 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 59428650 > 1.2 > 3 35 50 51 257 91 192 148 168 79 231 260 240 139 230 13 1 208 199 203 65 16 210 106 110 187 86 176 133 243 209 31 207 155 197 140 186 238 229 217 195 77 145 159 128 80 122 115 224 48 218 11 25 94 165 62 228 232 264 18 144 259 261 126 55 28 107 225 255 132 75 227 32 56 49 57 253 10 250 101 151 235 205 19 190 2 89 212 100 233 15 198 83 239 12 120 167 234 113 249 58 181 214 23 146 138 117 196 221 114 244 163 258 87 194 119 149 193 201 74 160 172 59 72 200 92 60 236 216 6 73 131 173 202 54 220 153 223 263 179 66 27 44 125 121 242 184 81 105 93 61 41 141 63 45 191 95 76 256 21 109 4 154 252 136 211 189 112 22 169 104 78 129 166 241 222 24 99 175 37 254 17 34 170 265 251 42 70 245 262 97 14 134 90 30 157 118 180 7 127 206 71 64 33 183 39 237 123 226 158 84 111 130 150 156 5 152 52 69 162 38 85 116 36 204 135 103 171 43 8 161 248 215 68 147 108 82 124 177 185 67 40 137 98 178 247 26 164 88 246 102 188 142 53 47 96 29 46 143 9 219 20 182 213 174 > 42 1 1.45 10 0.42 13 0.36 15 0.57 16 0.36 17 -0.01 18 0.18 19 -0.18 2 -0.65 20 0.57 21 -0.15 22 -0.15 24 -0.3 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.3 32 0.3 33 -0.15 34 -0.15 4 -0.57 45 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.27 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.85 63 0.15 64 0.15 7 -0.73 8 -0.66 9 0.03 > 10.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 9 cation 1 9 donor 5 9 19 23 24 25 rings 6 17 21 22 26 27 29 rings 6 23 25 28 30 33 34 rings 6 6 10 11 12 13 14 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 038ACF2A00000003 > 71.3021 > 55.931 > 10369192 42 16845298293401719944 10985338 15 17767704762609837577 11115154 58 18187633752978851247 11445158 3 17131263700884999992 11578080 2 17059233439965533473 12107698 1 18411132554897685448 12160290 23 18048626766660165473 12166972 35 17677330657477578947 12553582 1 18194149467010840651 12788726 201 18261972768771635533 12977781 61 17914338974336530902 13782708 43 17916884430282172462 14068700 675 18187355571403240978 14394314 77 18408886227209984473 14840074 17 17774156954037777031 15183329 4 14490462097598823279 20600515 1 18269291199770244385 21223535 225 15213839581316860951 2132832 1 17894636975717806772 21583282 1 17838328945551209308 23559900 14 18194392514835792897 255183 313 18196672709090566905 27425 322 17765706923980541957 463206 1 18115870883359609619 6081469 158 18342730845406773299 613672 6 18199481011879562159 7226269 152 18334570227392590979 > 660.15 12.89 4.83 2.28 9.71 7.35 -1.87 -7.52 2.88 -7.54 -0.09 1.23 -0.21 0.22 > 1399.564 > 370.2 > 2 5 10 $$$$