5886 -OEChem-10012103593D 77 81 0 1 0 0 0 0 0999 V2000 2.6670 3.1545 0.0626 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.0165 -0.2001 2.2615 P 0 0 1 0 0 0 0 0 0 0 0 0 -4.3480 -2.0565 0.0030 P 0 0 2 0 0 0 0 0 0 0 0 0 0.1319 0.3944 3.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2845 -1.5807 -3.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 2.1923 1.3616 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 3.2968 3.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 0.3533 2.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 -3.6188 -2.8825 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 -1.2755 -2.3191 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 -2.3379 -1.1816 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 -1.1045 1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 2.1270 -1.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 3.8989 0.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 4.0701 -0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5669 -1.2942 3.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4209 -3.4610 0.8022 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0120 0.8621 1.8947 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6744 -1.5050 -0.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 4.2985 -1.4588 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 -0.8040 2.1065 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 0.5745 -3.1107 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5954 -2.9466 1.5182 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9897 -0.3173 1.2304 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9694 -2.2785 0.1579 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8264 -4.3769 0.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 2.2020 -0.8127 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2933 1.6096 1.6581 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3482 2.5612 2.3647 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4162 0.4903 2.6807 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6139 1.6053 3.0630 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3909 -2.8168 -1.8558 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8547 -1.3823 -2.0106 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1082 -2.7032 -2.1133 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0227 -0.9023 -3.1525 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8214 1.2488 2.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 -2.4387 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 -1.1201 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 -1.9331 2.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 -2.4524 1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 1.1049 -2.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 1.3292 -3.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 2.4819 -2.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 -3.0310 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5696 2.7119 -3.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4415 3.2902 -3.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9584 -0.9874 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3763 3.0671 -1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 1.2344 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 3.2787 1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 0.7044 3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 1.9854 4.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 -3.2689 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6548 -0.8145 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -3.5818 -2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -1.1641 -4.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 2.1472 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 0.7544 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 -1.5009 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 -3.2543 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 3.8587 3.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 -1.9716 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 -4.5188 -2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -1.7471 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 0.3990 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 0.8203 -4.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2585 3.3307 -4.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 4.3732 -3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 2.4749 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 4.6142 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8488 -0.4143 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4598 -1.6770 3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 -4.9391 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -4.7741 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5962 -3.8527 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9681 2.5843 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 1.1921 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 18 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 3 19 2 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 61 1 0 0 0 0 8 36 1 0 0 0 0 9 32 1 0 0 0 0 9 63 1 0 0 0 0 10 33 1 0 0 0 0 10 64 1 0 0 0 0 11 37 1 0 0 0 0 13 69 1 0 0 0 0 14 70 1 0 0 0 0 16 72 1 0 0 0 0 17 75 1 0 0 0 0 20 48 2 0 0 0 0 21 30 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 35 1 0 0 0 0 22 41 1 0 0 0 0 22 42 2 0 0 0 0 23 39 2 0 0 0 0 23 40 1 0 0 0 0 24 38 2 0 0 0 0 24 47 1 0 0 0 0 25 44 1 0 0 0 0 25 47 2 0 0 0 0 26 44 1 0 0 0 0 26 73 1 0 0 0 0 26 74 1 0 0 0 0 27 48 1 0 0 0 0 27 76 1 0 0 0 0 27 77 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 36 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 53 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 37 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 38 40 1 0 0 0 0 39 62 1 0 0 0 0 40 44 2 0 0 0 0 41 43 2 0 0 0 0 41 65 1 0 0 0 0 42 45 1 0 0 0 0 42 66 1 0 0 0 0 43 46 1 0 0 0 0 43 48 1 0 0 0 0 45 46 2 0 0 0 0 45 67 1 0 0 0 0 46 68 1 0 0 0 0 47 71 1 0 0 0 0 M CHG 1 22 1 M END > 5886 > 1.6 > 1 272 195 132 31 189 86 235 155 47 137 243 6 58 171 271 82 264 213 21 9 268 207 65 2 217 229 3 125 19 246 249 220 17 230 109 295 5 197 127 70 7 233 290 159 244 142 226 115 84 287 11 156 199 140 186 134 79 227 183 16 286 240 247 81 161 153 254 274 128 224 75 219 57 141 77 285 113 36 51 277 107 93 114 27 261 144 10 34 288 136 62 83 43 143 147 38 211 22 193 278 14 78 221 89 76 269 257 53 212 95 280 12 241 259 228 266 121 73 46 258 279 30 260 85 29 265 80 15 160 185 108 201 255 25 64 253 92 124 33 66 245 37 149 165 135 150 52 234 91 39 110 187 178 177 200 106 225 296 215 60 94 63 218 131 100 202 129 169 194 49 41 101 50 157 192 42 69 281 242 90 204 250 291 118 205 99 167 251 270 294 175 56 208 191 275 44 209 120 267 231 172 24 122 276 206 252 105 273 97 173 74 164 26 223 4 158 138 248 166 289 55 256 179 181 13 196 28 116 184 71 176 112 88 104 214 239 67 130 216 103 139 190 151 96 292 59 170 283 54 148 117 68 293 238 145 87 198 222 282 61 232 163 8 119 102 152 262 237 45 174 126 48 98 162 111 72 182 123 180 188 284 236 263 168 154 35 210 146 40 203 133 32 18 20 23 > 65 1 1.51 10 -0.68 11 -0.55 12 -0.54 13 -0.77 14 -0.77 15 -0.7 16 -0.77 17 -0.77 18 -0.7 19 -0.7 2 1.51 20 -0.57 21 0.05 22 -0.21 23 -0.57 24 -0.57 25 -0.62 26 -0.9 27 -0.8 28 0.28 29 0.28 3 1.51 30 0.54 31 0.28 32 0.28 33 0.28 34 0.28 35 0.77 36 0.28 37 0.28 38 0.11 39 0.04 4 -0.56 40 0.23 41 0.21 42 0.21 43 0.09 44 0.41 45 -0.15 46 -0.15 47 0.47 48 0.54 5 -0.56 6 -0.55 61 0.4 62 0.15 63 0.4 64 0.4 65 0.15 66 0.15 67 0.15 68 0.15 69 0.5 7 -0.68 70 0.5 71 0.15 72 0.5 73 0.4 74 0.4 75 0.5 76 0.37 77 0.37 8 -0.55 9 -0.68 > 15 > 28 1 10 acceptor 1 10 donor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 26 cation 1 26 donor 1 27 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 7 donor 1 9 acceptor 1 9 donor 3 21 23 39 cation 3 21 24 38 cation 3 24 25 47 cation 4 1 13 14 15 anion 5 21 23 38 39 40 rings 5 4 28 29 30 31 rings 5 5 32 33 34 35 rings 6 22 41 42 43 45 46 rings 6 24 25 38 40 44 47 rings > 48 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 000016FE00000001 > 48.3577 > 142.799 > 11513181 2 17677351522244034649 12156800 1 17391382631072584901 14279260 333 15757648454321750736 15406563 42 17675922105920237824 17974551 9 15473586025902460492 19319366 153 17840301452083091514 20764821 26 17416991498567159203 3493558 16 16597037578169372058 35225 105 16053469412338025080 4918855 1 18340771545834808668 > 864.72 7.98 5.85 5.02 2.56 2.38 0.58 -5.81 -3.87 -1.52 2.33 1.53 1.71 1.3 > 1813.274 > 492.7 > 2 5 10 $$$$