69812973 -OEChem-05052411443D 53 57 0 0 0 0 0 0 0999 V2000 -4.7170 -1.9007 -0.1232 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9758 1.2592 -0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 -1.9618 0.7516 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3462 0.2723 0.1042 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 -1.8081 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9461 -1.5249 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -1.5401 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -2.2861 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -2.3011 1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 -2.6533 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2588 -1.0373 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 -1.9937 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5699 -0.4071 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6658 0.6491 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 -0.6570 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 -2.7189 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9404 -0.1862 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1532 1.9724 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 -0.0454 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 -2.1073 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 -0.7706 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3965 1.1329 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5163 2.1997 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 2.1604 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8895 2.1229 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 3.1065 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8352 3.0316 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 4.0152 1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 3.9774 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1941 -2.8838 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 -1.8130 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 -0.4481 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -0.4645 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -1.8388 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 -3.3648 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 -2.0052 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 -2.0275 2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 -3.3813 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 -3.7199 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 -2.6180 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 -0.1117 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 -3.7605 -0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6334 -1.0143 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4744 2.8132 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6287 -2.6716 -2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1928 -0.2994 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4536 1.3259 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8893 3.2189 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 1.4108 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 3.1401 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 3.0053 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8481 4.7518 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 4.6853 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 42 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 69812973 > 1 > 1 125 54 206 62 130 105 137 208 218 120 219 156 197 27 124 126 172 178 74 167 140 152 210 162 70 146 154 236 112 75 196 203 84 238 114 177 209 185 216 220 174 215 55 118 201 115 12 121 132 242 205 49 36 60 188 252 198 195 232 94 214 202 245 65 169 164 129 199 213 68 223 225 116 8 99 85 194 193 190 76 230 158 155 204 166 175 247 58 149 168 93 189 20 211 181 83 31 79 144 43 117 160 163 96 237 251 123 150 80 88 101 25 246 143 50 127 72 100 98 17 241 161 35 249 73 119 227 180 113 77 138 148 97 200 45 157 173 243 231 89 78 186 61 250 179 244 44 145 81 171 147 67 212 141 136 24 7 248 90 109 176 106 128 187 207 64 39 107 87 234 226 153 48 224 56 51 151 47 5 82 217 37 40 22 71 33 139 104 30 92 23 66 183 240 192 38 229 29 103 14 86 69 228 165 239 184 170 59 2 142 133 10 32 191 131 3 91 134 18 95 57 53 21 122 16 11 221 110 19 235 46 159 233 111 222 108 182 6 28 63 42 135 34 26 4 9 52 15 102 41 13 > 40 1 -0.08 10 0.41 11 0.2 12 -0.14 13 0.04 14 0.23 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.17 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.18 50 0.15 51 0.15 52 0.15 53 0.15 8 0.27 9 0.27 > 6.2 > 8 1 2 acceptor 1 3 cation 1 4 acceptor 5 1 4 11 13 14 rings 6 12 15 16 19 20 21 rings 6 13 14 17 18 22 23 rings 6 24 25 26 27 28 29 rings 6 3 5 6 7 8 9 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042942ED00000001 > 73.1302 > 40.67 > 10256941 240 16116811611056875520 10439779 11 18266166422242424056 10673678 19 18273214227077709991 10675989 125 18341612671946143536 10763959 59 18411422795348823911 11070050 100 16587737625189673451 11331351 85 17322079275230246538 11456790 92 17968090881193644530 11828042 226 18045769093745245317 11828042 279 17679572614064817255 1200032 147 16082235033354743638 12128747 34 18408322168506583237 12166972 35 18060140899227575731 12925494 130 18335980956730200097 13402501 40 18260829328176047516 13944108 23 18335706061591328268 14251764 38 18190465054689969429 14556957 393 16916796154331991745 14681490 219 18338235964167511221 14725015 67 18262225626433929160 14931854 50 18341067271766520420 15001296 14 18335977640620361017 15082195 135 18272089366257716555 15183329 4 18343024346149104763 15347590 135 11891345278536028454 15351339 4 18410849932817242585 16067689 134 17837219177816304673 16067689 302 18267866276278599823 16988056 13 18413673522080373384 18335252 114 18340199696276880295 19053607 189 18193831776506809360 20554085 129 16371000794417760201 20567600 299 18270401740995576472 20715895 44 18339355370526238896 21033648 29 17749398103969796898 21049683 118 17531515572875019075 21133410 127 17756707794806015125 21298829 104 18412543245063942032 21344244 78 17900238829244309962 21475661 188 18189053247637621586 21860390 5 18342185500893291142 21987440 362 17756439518996866052 22122407 14 18411144615181618489 23559900 14 18413385419784391859 2747138 104 17678754547238568507 2838139 119 18411695504787867967 3298306 158 18268146646641438001 34797466 226 18202006517037131247 4144715 1 18335432295832759963 44317340 157 18271810159329569883 508180 173 18337684039869353722 5109719 28 18409736170878082531 513532 50 18131360721888339388 5265222 85 17688880048017740972 5312510 48 18410574002589965329 53794403 172 18042695068420498148 550186 83 17095508630732475756 5776283 40 18262531419737750100 58902169 19 18060128817727347831 6086070 43 18334300859644715970 77296 10 18269838769430292487 > 584.82 17.18 4.92 1.24 25.45 4.24 -0.26 5.16 4.88 -5.76 -0.88 -0.97 -0.41 1.84 > 1268.687 > 320 > 2 5 10 $$$$