11954069 -OEChem-04162401393D 70 74 0 1 0 0 0 0 0999 V2000 -2.4313 -0.7823 -0.1828 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 -1.3911 -3.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2951 0.8001 1.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4854 3.0222 -1.6963 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 3.4529 -0.7191 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0425 3.2854 1.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 -2.6521 0.7953 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3106 -3.2246 1.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 2.2028 0.1743 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1951 -0.3467 -0.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2279 1.3063 1.9613 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 -0.8429 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -0.8743 -2.2054 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2453 -1.9118 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 -1.7368 -1.4880 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3700 -0.7475 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 -1.8708 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 0.3093 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6598 -0.6629 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 0.2478 -1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 -3.0494 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -2.9598 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 -1.6987 1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4908 0.4585 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 -2.8810 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 1.4107 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 -2.7992 1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0317 1.4851 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5105 0.1904 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 1.2016 -0.5017 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3970 -1.6070 1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7592 0.5249 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2086 -0.5019 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3274 0.5543 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7025 3.0385 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 3.9883 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 3.2491 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 2.3000 0.9549 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1713 -1.1045 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 3.0451 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6397 -2.4281 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 0.1551 -2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3277 -2.0793 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 1.0553 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 -3.9777 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6231 -3.8175 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -3.7646 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 2.2269 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 -3.6111 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6514 2.3563 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1495 -0.5144 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 0.6973 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9989 1.7357 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 -1.3070 -3.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 -2.3975 2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4097 1.3793 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1924 -0.4404 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7529 2.3432 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 4.6217 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 4.6473 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 3.9921 2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 2.6896 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5192 1.7560 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1727 -0.4745 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4978 -0.5204 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0160 -1.2924 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 0.7627 2.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 0.6406 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 3.9490 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0273 -3.5183 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 54 1 0 0 0 0 3 34 2 0 0 0 0 4 35 2 0 0 0 0 5 40 1 0 0 0 0 5 69 1 0 0 0 0 6 40 2 0 0 0 0 7 41 1 0 0 0 0 7 70 1 0 0 0 0 8 41 2 0 0 0 0 9 30 1 0 0 0 0 9 35 1 0 0 0 0 9 58 1 0 0 0 0 10 34 1 0 0 0 0 10 39 1 0 0 0 0 10 64 1 0 0 0 0 11 38 1 0 0 0 0 11 67 1 0 0 0 0 11 68 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 31 2 0 0 0 0 24 28 1 0 0 0 0 24 32 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 34 1 0 0 0 0 30 53 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 38 40 1 0 0 0 0 38 63 1 0 0 0 0 39 41 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > 11954069 > 1.2 > 1 183 156 47 192 158 16 218 177 255 182 65 256 107 2 164 257 268 221 269 210 245 114 176 73 149 142 193 71 202 89 246 10 175 124 224 259 136 165 270 238 104 197 41 247 266 42 226 173 72 219 180 229 127 128 205 31 254 57 14 40 217 184 189 95 157 206 115 222 58 190 103 24 82 151 237 54 101 121 233 21 90 160 67 204 56 243 167 241 13 29 137 80 227 248 131 23 212 141 223 169 49 162 263 199 134 215 70 225 139 174 236 159 118 32 15 250 264 188 191 76 231 17 214 53 102 249 187 25 145 140 258 195 265 66 208 143 51 150 108 244 100 62 68 186 6 33 235 91 133 81 94 155 96 207 11 172 239 194 12 253 52 209 112 38 44 34 166 116 106 36 153 154 262 99 97 125 113 59 147 83 211 122 213 129 120 171 242 260 7 78 79 252 111 200 64 232 146 43 105 152 84 230 86 26 161 216 126 234 9 240 60 75 198 201 170 179 28 117 30 19 39 132 267 185 203 144 163 85 5 168 50 261 69 3 4 98 251 22 20 119 92 18 178 228 110 63 46 74 130 93 88 35 8 37 109 220 135 55 148 48 181 45 87 196 123 27 138 61 77 > 51 1 -0.46 10 -0.73 11 -0.99 12 -0.14 13 0.42 14 0.03 15 0.37 2 -0.68 20 -0.15 21 -0.18 22 -0.29 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.23 3 -0.57 30 0.36 31 -0.15 32 -0.15 33 -0.15 34 0.57 35 0.57 36 0.06 38 0.33 39 0.36 4 -0.57 40 0.66 41 0.66 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 54 0.4 55 0.15 56 0.15 57 0.15 58 0.37 6 -0.57 64 0.37 67 0.36 68 0.36 69 0.5 7 -0.65 70 0.5 8 -0.57 9 -0.73 > 13.4 > 19 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 5 6 40 anion 3 7 8 41 anion 6 12 13 14 15 21 22 rings 6 12 14 16 17 18 20 rings 6 16 17 19 23 25 27 rings 6 16 18 19 24 26 28 rings 6 19 23 24 31 32 33 rings > 41 > 2 > 2 > 0 > 0 > 0 > 1 > 4 > 00B6679500000001 > 101.6738 > 96.693 > 10290309 65 18058166128983724182 10939801 23 18341894151734408744 11646440 116 17775290477580161481 11828422 8 13395579281691525425 11828532 37 16806753831116348177 12467345 10 18262792948632311504 12596602 18 18040431058067147755 131258 38 18187638167324750850 13560911 43 18335987553093253921 13782708 43 17095525071587287851 13811026 1 18409164381944729925 14294032 229 17632286887523864231 14394314 77 18272370824128833809 15264996 154 18262534597770774182 16112460 7 17988645241789809312 20764821 26 18199453532108765293 21033648 29 16271926060259503742 392239 28 18410303527599466983 4144715 1 18120939403839415631 439807 62 18261114089055914745 469060 322 18268730341350352049 77296 10 18189334563663560592 > 791.58 16.73 4.73 2.03 7.27 2.32 0.74 -8.67 -9.85 3.28 -1.2 0.09 -0.45 0.07 > 1719.554 > 432.2 > 2 5 10 $$$$