44202826 -OEChem-04262407103D 86 90 0 1 0 0 0 0 0999 V2000 5.0408 -2.5368 -2.0337 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4088 0.0057 0.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5418 2.3165 -2.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 4.8292 -0.4179 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0713 -2.6182 -3.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 -3.7258 -1.2932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 2.6333 0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 -1.8397 2.5686 N 0 0 2 0 0 0 0 0 0 0 0 0 3.6410 -1.7951 -2.7106 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3224 1.5946 2.3904 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0079 0.1129 2.0596 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3924 2.1833 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -0.4435 2.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 3.9939 0.1214 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7972 1.7532 3.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 1.8865 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 -0.4313 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2567 0.4688 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 4.8652 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 3.9764 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 -2.2228 2.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 -2.7085 3.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.0172 -1.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 -1.7841 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 -1.7177 1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -1.3311 -1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 -2.2298 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7964 -0.8734 2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6621 -2.0935 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7255 -0.4051 1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5912 -1.6250 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6229 -0.7808 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5694 -1.3175 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5872 -0.2955 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 -1.3554 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4621 -0.3186 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7514 -1.0226 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3528 0.8993 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5073 -0.3945 1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8775 0.6423 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4002 0.6045 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6812 -0.5549 -2.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2824 1.3670 -2.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4467 0.6399 -2.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8449 1.6314 1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 2.1826 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 -0.4694 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8887 3.0484 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 1.4526 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0272 0.1681 2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 -0.3275 3.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 4.4107 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 1.1232 4.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 1.4944 4.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 2.7925 4.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 4.5701 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 5.9047 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 3.6823 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 4.9752 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 3.2883 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0114 -1.8971 3.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 -3.3172 2.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 -2.4709 2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 -3.7521 2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 -2.6493 4.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 0.7120 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 -2.5028 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 -3.2897 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 5.4147 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.2058 -3.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 -0.5715 3.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8662 -2.7540 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5235 0.2525 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 -1.9282 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 -2.1269 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 -0.2658 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9498 -1.9560 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4504 1.4784 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1299 -0.4355 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5734 1.4155 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5877 -1.1210 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1000 2.2973 -3.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1706 1.0042 -3.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0915 2.5763 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0541 1.8483 2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7294 1.2772 2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 33 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 16 2 0 0 0 0 4 19 1 0 0 0 0 4 69 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 26 1 0 0 0 0 9 70 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 46 1 0 0 0 0 11 13 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 25 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 26 2 0 0 0 0 23 66 1 0 0 0 0 24 27 2 0 0 0 0 24 67 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 68 1 0 0 0 0 28 30 1 0 0 0 0 28 71 1 0 0 0 0 29 31 2 0 0 0 0 29 72 1 0 0 0 0 30 32 2 0 0 0 0 30 73 1 0 0 0 0 31 32 1 0 0 0 0 31 74 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 75 1 0 0 0 0 36 40 2 0 0 0 0 36 76 1 0 0 0 0 37 42 1 0 0 0 0 37 77 1 0 0 0 0 38 43 2 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 39 79 1 0 0 0 0 40 41 1 0 0 0 0 40 80 1 0 0 0 0 41 45 1 0 0 0 0 42 44 2 0 0 0 0 42 81 1 0 0 0 0 43 44 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 M END > 44202826 > 1.4 > 1 116 233 131 218 44 102 127 47 189 197 156 23 240 180 38 29 165 250 241 56 111 26 100 164 211 99 182 245 152 142 95 192 101 236 83 216 209 193 129 162 60 122 31 150 74 77 186 82 194 206 202 219 170 20 174 50 220 139 200 135 207 85 171 178 210 68 239 45 107 196 124 28 130 52 90 63 55 191 151 35 105 203 257 155 204 138 158 175 205 36 5 80 97 249 72 190 208 183 98 154 215 91 2 106 177 87 119 81 137 133 62 103 132 112 188 7 228 256 243 10 76 176 226 145 172 195 173 223 187 224 73 246 78 46 247 212 75 12 88 244 153 232 163 40 65 136 126 128 4 143 19 114 48 117 167 39 221 168 53 92 96 179 121 93 64 141 258 86 49 222 230 238 113 21 51 42 181 123 262 260 8 118 231 160 6 227 214 94 16 140 11 120 201 79 15 144 159 253 58 43 27 104 229 32 199 22 110 147 3 61 261 109 169 66 69 89 251 149 84 157 252 259 234 59 70 248 217 185 235 108 14 57 134 242 54 13 25 254 17 213 125 146 41 67 71 9 255 37 33 166 115 24 237 148 198 184 225 161 34 30 18 > 58 1 1.45 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.36 21 0.41 22 0.27 23 -0.15 24 -0.15 25 -0.14 26 0.2 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 33 -0.01 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 -0.14 42 -0.15 43 -0.15 44 -0.15 45 0.14 5 -0.65 6 -0.65 66 0.15 67 0.15 68 0.15 69 0.4 7 -0.66 70 0.42 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 82 0.15 83 0.15 9 -0.76 > 11 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 donor 6 17 18 23 24 26 27 rings 6 25 28 29 30 31 32 rings 6 33 35 36 39 40 41 rings 6 34 37 38 42 43 44 rings > 45 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 02A27B4A00000001 > 143.804 > 60.917 > 10653451 467 18337096956463677380 10842051 180 16773798138641966818 11136257 40 18202007599237275097 11497681 19 15841282441384538342 15183329 4 15936704751654222786 15297060 5 17095532769086242159 15781502 685 17822567193200573591 16992727 255 16660360372446516425 19315092 285 16630524060076889433 21223535 225 18337678508468986569 4066623 53 18187362134409396645 4394409 98 17530974600374759066 4756261 7 13901608723910890898 508180 173 17821732741258784753 57527293 21 16198772145606820682 5776283 40 17822003225419316649 5951187 136 18115292493436173325 613672 6 18190483669537601922 6371380 46 17749664177768406811 6523845 18 17749969829638383995 > 885.64 20.74 4.52 3.75 24.1 5.34 -1.73 -5.94 14.91 -3.81 0.56 1.13 -1.42 5.32 > 1892.345 > 492.2 > 2 5 10 $$$$