53058389 -OEChem-04182420113D 50 53 0 0 0 0 0 0 0999 V2000 5.3412 0.3391 1.8290 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 -1.0828 1.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 -3.0236 -0.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 -0.3426 0.8996 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 -2.9114 -0.1657 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 -0.8034 -1.2283 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 -0.6841 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 0.9825 1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 -1.9650 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 -1.2587 0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 0.2126 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0306 -1.4331 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 -2.3296 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 2.0303 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5386 -2.6032 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -0.1620 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -1.0348 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 -1.8256 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5992 -0.9978 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 3.1094 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 1.9243 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6444 -3.6133 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 0.3173 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 4.0828 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 2.8975 -1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3319 3.9768 -1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8493 1.5797 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 2.5781 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5218 2.0406 1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 1.2159 2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0816 0.9779 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 1.1969 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -3.3259 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 0.5568 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 -0.2650 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 -2.0075 -2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4134 -1.8271 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5925 -1.1697 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 0.1555 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 3.2219 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8489 1.0968 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 -4.5442 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 -3.8260 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4271 -3.2183 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 4.9257 -0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9588 2.8163 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 4.7354 -2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0496 1.7831 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 3.6365 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4227 2.5660 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 29 1 0 0 0 0 2 10 2 0 0 0 0 3 18 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 15 2 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 33 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 53058389 > 0.8 > 1 200 226 89 101 162 231 196 78 139 67 218 66 214 204 23 98 120 157 34 211 150 64 158 221 37 33 186 210 92 110 208 237 164 118 184 40 178 4 181 94 50 131 206 223 69 116 79 14 197 154 80 124 32 126 233 170 114 167 93 195 77 49 188 70 163 9 132 141 99 235 140 171 16 205 168 187 6 28 87 228 134 52 160 74 137 232 190 201 106 43 119 71 212 117 122 2 165 108 54 216 207 125 144 182 151 222 156 180 103 96 8 130 179 48 194 191 44 173 75 240 112 193 176 169 199 189 217 202 51 236 104 177 97 91 30 100 145 35 13 111 123 227 239 41 220 148 88 121 159 39 46 198 225 90 86 155 3 147 229 65 192 58 47 27 153 143 161 45 26 81 128 36 105 152 15 138 55 22 85 102 129 38 203 230 5 185 59 234 136 72 115 24 29 172 42 142 107 113 17 149 25 63 56 213 53 19 166 57 109 20 219 146 215 73 84 127 60 83 209 61 95 133 7 183 10 135 175 174 224 11 68 76 18 21 238 31 62 12 82 > 41 1 -0.08 10 0.63 11 -0.15 12 0.09 13 -0.15 14 -0.14 15 0.39 16 -0.15 17 0.3 18 0.54 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 0.06 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.11 3 -0.57 32 0.15 33 0.15 34 0.15 39 0.37 4 -0.48 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 6 -0.73 7 0.12 8 0.44 9 0.18 > 7 > 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 5 1 23 27 28 29 rings 6 14 20 21 24 25 26 rings 6 4 5 7 9 10 15 rings 6 7 9 11 12 13 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03299B5500000001 > 71.4693 > 40.627 > 10258939 38 18338236075821135994 10319926 262 18339634556818721826 10670039 82 18267321983378126700 11595378 159 18186796989652989274 11621639 148 18334866039519567761 12664476 115 18273222993327084988 13561361 72 18410572899226988440 13617811 41 18193269925858735127 14068700 686 18341619243251094870 14415360 78 18126008166188780297 14739800 52 18115860811322871922 15463212 79 18114185164619707483 15575132 122 18337669819185390904 15961568 22 18267027344047175828 16067690 210 18041836337307607952 19246450 95 18121754194582032434 20691028 202 18127419951312676025 21033648 144 18271249322225335988 21315764 268 18343587347921792778 2132832 1 17895762927248419277 21388113 180 18412820271008655588 21716022 299 15042132453457350623 21859007 373 18265608793932453644 23559900 14 18057894537418052358 27425 322 17697040232867051829 3117164 225 18117829998479426874 376196 1 18194965140892134727 4015057 19 17560518379223465290 4371632 12 16269641313793571112 437795 96 18410285887805474180 497634 4 17703244965464747867 508706 21 18411131433473702308 5283173 99 18410575055004515780 550186 72 18339642359835346817 6086070 43 18200314291622593014 9981440 41 17970353620531482585 > 573.97 14.78 5.11 1.51 19.94 2.34 0.06 5.06 1.76 -6.86 -1.51 0.91 0.66 3.79 > 1235.291 > 317 > 2 5 10 $$$$