440317 -OEChem-04172422123D 47 49 0 1 0 0 0 0 0999 V2000 4.0658 4.4431 -2.0282 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 -1.5441 1.1539 P 0 0 2 0 0 0 0 0 0 0 0 0 3.0158 1.2766 1.1502 P 0 0 2 0 0 0 0 0 0 0 0 0 3.3851 2.7424 -1.3888 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -1.7298 0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 -3.8032 -0.9791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 -3.4955 -2.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -2.0681 0.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7888 -0.0293 0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 -2.3276 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3944 -1.6909 2.5426 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5603 2.4576 0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 1.5639 2.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 1.1382 1.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 2.5066 -1.6325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0335 1.4320 -2.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 -0.3596 0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 1.8511 -0.2071 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 -0.6816 0.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8790 1.4343 0.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8295 3.5189 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 -2.4651 -1.1803 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4034 -2.4353 -1.6094 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8312 -1.7349 0.1635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3266 -2.5112 -0.2797 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7407 -1.9614 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6045 0.0657 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 0.7505 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 1.4377 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 2.1257 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7588 0.0934 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -2.0136 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1862 -1.4822 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 -2.2475 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -3.5376 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -0.9089 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3382 -2.5260 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 -4.2218 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 -3.4465 -3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 0.6978 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6672 -0.4279 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7093 3.9962 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0023 4.0373 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6475 -2.2274 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 2.2747 3.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4015 1.6568 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 0.5448 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 2 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 22 1 0 0 0 0 6 38 1 0 0 0 0 7 23 1 0 0 0 0 7 39 1 0 0 0 0 8 26 1 0 0 0 0 10 44 1 0 0 0 0 13 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 19 27 2 0 0 0 0 19 31 1 0 0 0 0 20 30 1 0 0 0 0 20 31 2 0 0 0 0 21 30 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 29 1 0 0 0 0 28 40 1 0 0 0 0 29 30 2 0 0 0 0 31 41 1 0 0 0 0 M END > 440317 > 1.4 > 1 125 175 121 190 104 20 176 21 37 152 139 74 183 168 40 251 27 238 113 112 11 39 95 84 153 87 185 195 150 213 137 145 115 158 217 9 91 53 82 119 127 124 114 65 23 157 123 253 15 56 244 89 243 35 247 132 43 93 59 230 12 107 220 61 111 13 69 229 211 126 51 141 70 202 163 49 75 241 110 166 78 162 144 63 201 14 67 46 191 215 148 81 192 134 33 24 34 224 68 108 8 225 178 232 80 5 155 98 30 218 85 136 187 66 50 154 45 128 246 200 234 103 60 83 88 58 233 135 186 179 100 180 227 2 106 169 171 10 208 79 48 73 252 109 7 19 52 164 76 38 86 3 142 116 219 221 54 102 250 151 226 41 248 131 204 159 64 28 22 42 188 129 36 197 161 4 44 239 177 181 101 245 138 170 6 146 199 26 203 118 214 122 228 17 149 47 237 235 173 254 96 120 236 196 184 156 210 31 133 160 147 25 222 90 206 182 143 249 94 97 92 16 207 62 140 193 72 205 174 242 105 216 18 29 231 212 167 165 198 189 194 57 130 240 209 32 117 77 172 223 71 99 55 > 41 1 -0.68 10 -0.77 11 -0.7 12 -0.54 13 -0.77 14 -0.7 15 -0.77 16 -0.77 17 0.05 18 -0.57 19 -0.57 2 1.51 20 -0.62 21 -0.9 22 0.28 23 0.28 24 0.54 25 0.28 26 0.28 27 0.11 28 0.04 29 0.23 3 1.51 30 0.41 31 0.47 38 0.4 39 0.4 4 1.49 40 0.15 41 0.15 42 0.4 43 0.4 44 0.5 45 0.5 46 0.5 47 0.5 5 -0.56 6 -0.68 7 -0.68 8 -0.55 9 -0.54 > 9 > 19 1 10 acceptor 1 11 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 21 cation 1 21 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 3 17 18 28 cation 3 17 19 27 cation 3 19 20 31 cation 5 17 18 27 28 29 rings 5 5 22 23 24 25 rings 6 19 20 27 29 30 31 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 0006B7FD00000001 > -7.2098 > 97.085 > 10763959 59 18268997479246076370 10871710 139 17906459075205576927 12403259 118 18337383843093432203 12422481 6 18261391097040004973 12788726 201 17762340614243452084 12925494 130 18054785075690764881 13583140 156 17532634759958882491 13773456 73 18412834585817486255 14950920 106 17822003224950143771 151778 21 18408325505548497964 21033648 29 17985525793719544050 23227448 37 18273205405157030727 23558518 356 18264476446531483770 23559900 14 17834412124772329087 245318 6 18409457989703541421 3298306 158 18130791122924720629 338550 245 18409164424446334808 340366 18 18413106135167233462 345986 75 11241969265879695343 38570 142 17896899827257642188 5048184 11 18337396066201422620 5252454 2 18340767168841608352 57527293 21 18267042690155625507 7288768 16 17243020321979356464 7808743 9 18195818580958627708 > 558.03 11.9 5.23 1.97 6.85 1.35 0.09 8.62 -3.31 -2.89 2.97 -2.87 -0.24 -3.74 > 1124.695 > 330.8 > 2 5 10 $$$$