67694261 -OEChem-04252401073D 49 52 0 1 0 0 0 0 0999 V2000 -6.6549 1.8597 -0.2773 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 0.4565 1.5533 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 -2.6550 0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -0.4777 -2.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5702 -0.4050 -1.6017 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0593 3.3562 1.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -1.1937 -0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2076 1.3748 0.3134 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 -0.8518 1.1956 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2345 -2.5968 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5097 0.2094 -0.4847 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5741 -0.2473 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3189 -1.0796 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 1.1411 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 -2.9129 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5496 1.4230 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 -0.9836 1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 -1.4959 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 -2.2736 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9923 2.1761 -1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9459 0.3833 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3563 -2.3351 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0837 -1.0453 1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 2.7412 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 -2.7240 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -1.4342 1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0707 3.4915 -1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 3.7743 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1741 2.3246 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -1.5439 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 -3.2139 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 -2.8288 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8804 0.2500 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8961 -1.8954 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 -0.9769 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 -3.9707 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 -2.2934 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 -0.7133 2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5935 -2.0056 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8515 -0.3142 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2722 1.5138 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 1.9804 -2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 -2.6958 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 -0.3927 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 2.9701 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6511 -3.4005 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1225 -1.0798 2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 4.2980 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9288 4.8000 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 29 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 12 2 0 0 0 0 5 21 2 0 0 0 0 6 29 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 41 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 24 2 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 23 44 1 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 67694261 > 1.2 > 1 158 95 15 134 148 171 188 66 165 104 183 26 187 56 24 31 29 63 58 143 82 53 34 13 10 159 55 116 92 110 94 182 51 17 25 30 40 146 162 52 167 176 105 9 139 11 18 170 117 120 3 19 130 7 50 79 121 35 39 154 8 111 85 133 80 68 65 123 43 73 61 77 36 78 89 172 112 178 72 4 161 142 144 127 23 69 108 113 67 192 184 119 129 151 100 107 71 60 38 174 93 191 166 115 46 145 168 20 74 42 114 163 28 136 98 180 86 193 5 150 177 70 122 99 169 189 59 49 149 16 88 155 84 125 147 138 32 109 140 12 48 137 118 156 190 76 179 45 97 194 47 181 160 185 186 54 131 152 90 37 96 64 6 175 173 27 157 132 57 153 14 128 135 21 103 44 164 33 83 2 126 22 141 41 81 124 75 106 62 91 87 102 101 > 37 1 -0.28 10 0.3 11 0.36 12 0.54 13 0.14 14 0.09 15 0.28 16 0.08 18 -0.14 19 0.08 2 -0.36 20 -0.15 21 0.65 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.77 3 -0.36 4 -0.57 41 0.37 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 -0.57 6 -0.57 7 -0.66 8 -0.73 9 0.58 > 7.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 5 1 8 11 21 29 rings 6 14 16 20 24 27 28 rings 6 18 19 22 23 25 26 rings 6 2 7 9 12 14 16 rings > 29 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 0408EEB500000001 > 74.088 > 40.63 > 10439779 11 18266451006448130026 10498660 4 18055927729926586962 10675989 125 18412827975573265368 10763959 59 18411704244920117358 11070050 100 16733275538531133483 11720765 8 18058747814570414478 12422481 6 17168136824265424589 12596602 18 13118583808955830231 13944108 23 18264215720868477116 13965767 371 17822844399011882454 14251764 38 18410576171648715433 14468879 13 18189905390228618914 14848178 96 18409169913298241097 15001296 14 18334013895868520945 15475509 35 8502072060133130927 16708801 149 18410848846443645745 16988056 13 18341337682907314254 20691028 202 18198347265484019433 20715895 44 18412819170789600858 21388113 180 18338239370181831613 21475661 188 18334574637744262186 22122407 14 18261116270266253387 23559900 14 18060430109868323542 245318 6 18260558843836213285 2838139 119 18261946376382023015 338550 245 18266461996853267448 345986 75 12324229555810162751 44317340 157 18341897355900940983 4487111 67 16894280672524943141 508180 173 18125742109764093442 513532 50 17846498080969829406 53794403 172 18408891749715318876 550186 72 18122628516600071831 57724786 102 17822289145586757214 6036956 94 17108473212864398405 6371009 1 18338785724566062361 > 561.35 15.91 4.6 1.62 20.24 2.31 0.2 12 2.02 -2.52 0.03 -1.26 0.1 -1.11 > 1204.028 > 310.8 > 2 5 10 $$$$