50944080 -OEChem-04192418383D 61 65 0 0 0 0 0 0 0999 V2000 1.7025 0.9319 -2.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8359 3.4446 1.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0796 2.1617 -0.7392 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1225 -0.8729 0.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 0.0540 -0.9873 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 2.1935 -0.6273 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 1.0255 1.1667 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9567 0.1882 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -1.1633 -1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 1.3434 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3361 1.0488 -1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2897 3.2310 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9256 2.4231 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 -2.3239 -1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 2.8582 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 -0.8156 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5478 1.4972 2.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5489 -0.6645 1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4076 0.4919 2.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 -2.2514 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3204 -3.4759 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 2.6063 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 2.7637 -1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7869 2.1654 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8693 2.2600 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3793 2.4174 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 -4.4829 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 -3.3309 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 -4.5553 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1682 1.8034 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -5.6377 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7185 0.5665 1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0310 -0.7909 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4305 -2.0219 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2025 -2.9178 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2199 -2.1705 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4476 -1.3709 -1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 -1.0039 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4367 3.3925 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 4.1887 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 -1.7197 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 2.3939 2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2269 -1.4478 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9668 0.6124 3.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 -1.3671 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3935 -3.5643 -0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 2.6891 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 2.9558 -2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1512 2.1046 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0775 2.3445 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -3.2622 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1718 -5.4491 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 -5.5458 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -5.6861 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -6.5869 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6277 0.6898 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4692 1.2962 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7343 0.5219 2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -2.2477 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0380 -3.9758 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0487 -2.4005 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 30 2 0 0 0 0 4 33 1 0 0 0 0 4 36 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 30 1 0 0 0 0 7 32 1 0 0 0 0 7 56 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 28 1 0 0 0 0 20 45 1 0 0 0 0 21 29 2 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 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 24 30 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > 50944080 > 1 > 1 52 207 117 232 124 174 56 139 121 234 215 91 49 145 126 160 196 60 119 64 184 212 237 188 134 230 180 244 72 22 102 77 191 4 222 243 59 15 114 129 183 36 69 111 200 203 48 186 187 182 122 208 236 89 18 154 227 156 140 94 88 167 123 103 16 216 150 97 240 138 152 161 68 146 151 84 90 176 157 98 205 132 65 25 131 63 127 70 211 233 80 178 82 226 118 239 163 193 116 37 104 33 195 181 202 10 130 58 169 108 45 209 81 235 210 93 155 13 66 158 224 213 46 238 5 231 32 172 168 35 31 194 143 173 107 189 106 42 100 199 185 229 223 204 12 24 148 34 142 51 125 85 198 219 79 23 57 228 40 55 217 136 137 112 54 141 201 44 87 165 220 17 61 206 128 39 7 113 28 83 144 75 162 74 14 120 47 95 8 78 175 26 76 109 166 110 171 19 214 3 96 30 241 225 115 38 21 153 218 29 41 133 92 2 147 73 105 197 135 50 62 43 242 177 192 27 164 190 101 6 86 11 179 170 99 20 71 53 149 67 221 9 159 > 52 1 -0.57 10 0.09 11 0.69 12 0.44 13 0.54 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 0.54 31 0.14 32 0.48 33 -0.04 34 -0.15 35 -0.15 36 -0.01 4 -0.28 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 -0.48 50 0.15 51 0.15 52 0.15 56 0.37 59 0.15 6 -0.42 60 0.15 61 0.15 7 -0.73 8 0.12 9 0.44 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 4 33 34 35 36 rings 6 14 20 21 27 28 29 rings 6 15 22 23 24 25 26 rings 6 5 6 8 10 11 13 rings 6 8 10 16 17 18 19 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0309585000000001 > 90.1729 > 50.774 > 10794284 68 17828491607155400328 11443803 9 17897463877123845884 11963148 33 18261952934444435610 12422481 6 18411980278077824921 12977781 61 18045765811228836717 13561361 72 18409449202047304203 1361 2 18338526356018243163 14537116 161 8285938843421575619 14950920 106 17772761472325069545 15320291 9 17546168958076328855 19611394 137 17546435688383236258 20028762 73 18411138077893506875 20764821 26 18121225539277759431 21133410 58 17973997647280598527 23572383 38 18335697183724452885 25222932 49 17895183399190831144 373842 8 18337679740813539339 392239 28 17631716262057832112 50080093 196 18269268144423768767 50742298 180 17970066862635053595 86090 222 18412270510324190178 > 702.44 15.35 6.68 1.99 27.18 7.8 0.21 5.58 8.17 -1.27 -1.01 -2.17 -0.92 2.34 > 1547.59 > 376.6 > 2 5 10 $$$$