58988058 -OEChem-03282406363D 42 44 0 0 0 0 0 0 0999 V2000 5.5193 0.9888 -1.0471 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 4.3198 -0.7979 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7364 -0.5295 1.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8232 0.9277 -0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 0.3278 -2.3285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 -1.7135 1.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 -1.1243 0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0532 2.6260 -1.1942 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 -0.5921 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3198 0.4006 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1168 -0.1228 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2807 -2.0937 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 -1.5244 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 -1.6403 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 -0.5379 1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5645 0.4548 1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 -0.0145 2.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 -3.1127 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 -1.9740 -0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 -3.5623 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 -2.9931 -1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 0.6876 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 1.2526 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 1.3499 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 2.4800 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6915 2.5772 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1320 3.1423 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 -0.1628 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -1.1151 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 -0.8803 2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4913 0.8645 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7972 0.0298 3.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1279 -3.5711 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6153 -1.5499 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 -4.3570 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2887 -3.3452 -2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6294 2.9233 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6608 3.3350 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8285 0.7679 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6650 0.9142 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 2.9222 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4903 3.0928 1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 27 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 6 14 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 M END > 58988058 > 0.8 > 1 151 108 195 126 125 262 263 215 245 79 52 44 144 183 99 156 202 224 140 146 41 179 154 127 190 261 231 259 237 122 47 129 142 147 106 260 175 85 131 38 149 65 181 172 192 189 111 163 184 160 34 57 124 12 88 115 222 67 100 116 139 240 133 165 91 201 54 180 239 80 15 31 62 218 197 132 49 14 255 251 247 35 130 76 75 196 170 185 208 27 102 205 256 227 177 243 216 32 119 30 77 40 236 219 187 2 246 217 188 162 250 228 238 64 249 257 9 194 136 206 186 252 50 51 212 61 242 107 221 28 193 207 33 53 97 220 24 169 229 6 254 141 226 204 7 210 70 244 23 86 178 109 82 13 117 167 159 26 83 55 118 66 230 241 164 214 95 233 42 98 96 8 143 112 93 48 94 105 199 168 123 248 69 18 145 209 135 19 87 16 22 157 114 25 225 68 74 176 78 104 17 39 191 155 92 113 134 103 56 4 81 137 153 148 213 173 11 258 203 253 43 46 36 29 89 3 21 158 211 174 59 182 110 37 234 71 5 200 128 120 20 63 171 150 84 121 223 232 10 166 60 58 73 152 198 235 90 138 72 45 101 161 > 42 1 1.45 10 -0.01 11 -0.15 12 0.09 13 0.08 14 0.54 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.15 29 0.37 3 -0.17 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.42 38 0.42 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 5 -0.65 6 -0.57 7 -0.55 8 -0.98 9 0.12 > 6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 12 13 18 19 20 21 rings 6 22 23 24 25 26 27 rings 6 9 10 11 15 16 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0384161A00000001 > 72.4157 > 45.691 > 10165383 225 17917164831569377707 105312 117 18202281381462502550 10615611 76 17821737151794247324 10670039 82 18411418453516715326 10871710 139 18335135427798248655 10937287 8 18198052578717842101 11049842 53 18198606758175050602 12107183 9 18119234074843875730 12390115 104 18131077000527668611 12788726 201 18264760124963365691 13617811 41 18125717031292440359 13761468 95 18193008032033689452 13944108 23 17258781417031300697 14187579 7 18121504810968096924 14251764 75 18194126218189986913 14294032 229 18342178856715793481 14848178 5 10807930432165312968 14910302 57 17416965217409288254 14950920 106 16298663884996919720 15021287 119 17532633677959154650 15163728 17 18198911318515586759 15513586 35 17971205960491177257 15575132 122 18408882932785334933 16988056 13 16682871464598003181 16992828 155 18259700077852648613 19958102 18 17988925604116737254 20693207 138 17058935648550970506 21033650 10 18339928207647629290 21065201 7 17916581076594297418 21302155 148 18187651258211053909 21756936 100 18041006163015406858 21864079 5 18113618993097643152 22122407 14 16588294008022217111 22393880 68 17775288291990966382 23559900 14 16773521078934230650 249057 25 18042105687860374618 312425 83 18341345478267506406 3388396 114 17616820276104100300 3552219 110 16445907368638078963 3610482 184 17969806205580285756 38570 142 17314252024350881078 46194498 28 17487616566588026064 508706 21 18202281445860833518 5252454 2 18341892940078234881 531348 171 18341898489524887694 57527293 21 18265059021213432331 59755656 520 17274282581478792635 6034566 193 18339640015569271341 6327066 14 18337387120259279469 633830 44 17894910690089644138 6608658 132 18334288777874851085 7288768 16 17312831467442615587 7808743 9 18409731742065004465 > 518.78 13.45 4.35 1.9 17.54 0.62 0.31 10.77 -3.43 -8.75 -2.29 1.76 -0.19 -1.67 > 1119.162 > 288.1 > 2 5 10 $$$$