54728290 -OEChem-04272400453D 33 35 0 0 0 0 0 0 0999 V2000 -2.2397 1.9958 0.4568 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 1.1076 0.5054 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8439 0.6206 -1.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3192 2.2900 0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7294 -2.3581 -0.7205 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6134 -1.5035 -0.3751 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 -0.4402 0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 0.8289 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8355 -0.3956 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -0.4765 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 -0.5228 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 0.7720 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 1.0251 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 0.0576 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 -0.9684 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5989 -0.0429 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 0.1002 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 -1.4042 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 -0.9262 1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7075 -0.3916 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2586 0.6321 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 -1.2383 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1675 -0.8851 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 -2.3916 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 0.4401 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 -1.3860 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6788 0.0323 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4143 -1.3091 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7805 -0.3895 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2880 2.2593 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6993 1.0793 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6618 -0.3829 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5474 1.2636 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 18 2 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 20 2 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 54728290 > 0.6 > 1 132 214 105 177 218 70 96 153 127 158 211 44 146 100 128 89 68 79 144 197 63 195 141 66 204 116 83 160 67 143 74 180 125 41 130 194 110 196 72 147 212 54 103 78 95 126 98 73 167 87 86 209 109 166 62 154 108 123 170 136 4 104 192 65 201 102 115 69 215 55 107 114 6 94 34 64 27 58 5 97 206 37 140 49 51 213 82 145 42 216 134 112 171 19 101 14 45 156 138 178 2 129 43 8 205 137 7 191 76 174 52 84 81 188 61 17 139 121 60 38 200 117 113 16 26 210 40 3 23 20 175 80 85 208 92 18 131 198 202 25 168 184 111 162 10 142 28 59 53 47 124 148 57 11 12 182 46 135 183 15 161 179 193 29 165 133 36 90 22 33 35 93 176 181 39 207 88 164 157 172 77 30 13 118 91 75 149 151 152 169 173 217 163 159 155 199 32 24 189 122 119 21 190 31 203 56 150 185 9 48 187 186 106 71 99 50 120 > 28 1 -0.08 10 -0.14 11 0.37 12 0.43 13 0.12 14 -0.15 15 -0.15 16 -0.14 17 0.08 18 0.62 19 -0.15 2 -0.29 20 -0.15 21 0.28 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.45 4 -0.53 5 -0.57 6 -0.49 7 -0.57 8 -0.01 9 0.29 > 4 > 8 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 7 8 9 12 rings 6 10 14 15 17 19 20 rings 6 6 8 9 13 16 18 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0343166200000001 > 52.3312 > 40.679 > 10595046 47 18114179718289588664 10912923 1 18186516579622465616 10968037 39 18408606971998129389 11315181 36 18409729573649754441 11524674 6 16056879143655570175 12107183 9 17469593014848998536 12236239 1 18187365411341997714 12516196 113 17703788124066587168 12616971 3 17749667398571898946 12730499 353 16702302361107976558 13288520 33 18272933839012198133 13533116 47 17822285748468027954 14123256 34 17988367069442027311 1420 363 17275385408593986346 14251764 18 18408323277135301985 14386348 63 17275386495146794380 14528608 73 18261114093234882820 15183329 4 18334293162862250261 15250474 111 18188196654649123738 1577012 14 18187085036008796606 17834072 33 18334293171415228888 17844677 252 18131067160093273673 18681886 176 18271526489861772156 18927931 339 18131064961945392879 20157964 124 16587743140602803354 20511986 3 18041266725717088620 21033648 29 15984524616715815019 21033650 10 18120961428922261500 21150785 3 16877941685301830539 21267235 1 18342178916866635819 21365058 113 16845302661468194400 220451 1 18408887308655415627 22061861 79 14996278076892536730 2297311 6 17918279752864474033 2303208 19 16988846085668253846 23081809 10 18113897148059326890 23402539 116 18408597046439387093 23522609 53 18189919559442337556 23557571 272 17703517583992560080 23559900 14 18130496509638238337 239999 70 17632857534469746058 29717793 49 18261676983306798674 300161 21 17967531264066096880 3004659 81 18412263960668102276 335352 9 18413384342501877341 34797466 226 17704074036261537496 4214541 1 18341608209848954225 4325135 7 18260268542901863852 5104073 3 18272647991611289417 542803 24 18040716943996253376 59755656 215 17346602954505819550 67856867 119 18335983172316711396 > 412.3 18.52 1.77 1.17 9.37 0.06 0.05 -1.36 -4.81 -3.17 0.03 2.2 -0.11 -2.28 > 868.393 > 234 > 2 5 10 $$$$