60379246 -OEChem-05042403053D 50 53 0 1 0 0 0 0 0999 V2000 -0.7064 -3.9823 -0.6787 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3856 -0.6214 2.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 -0.2212 -0.1865 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9205 2.5386 0.6197 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0228 0.5043 1.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1709 -0.0969 0.2793 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 -2.4842 -0.4801 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -1.4185 -0.3486 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3064 1.7830 0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 -1.8456 -0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6661 -0.7353 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2969 -2.1388 1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -0.8687 1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8826 1.1618 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -1.4039 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9848 2.2950 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 3.1787 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 -2.4626 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8775 4.0194 -1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 3.5894 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -1.8402 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 -3.1948 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1261 -0.9156 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 -1.3316 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 0.3999 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2465 0.8830 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3981 -0.4324 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0348 1.2992 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5857 1.5516 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4452 2.7897 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 -2.7274 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 -0.0173 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5269 -1.1461 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 -2.9491 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 -2.3723 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7058 1.0493 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3175 1.3841 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 -3.4155 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7344 3.2140 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 4.8362 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 3.9078 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1418 -3.7638 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 -2.3431 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 0.7466 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3034 -0.8259 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 2.3211 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1167 2.7227 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5355 3.1323 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9958 3.5791 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4431 2.5662 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 13 2 0 0 0 0 3 15 2 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 29 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 38 1 0 0 0 0 8 18 2 0 0 0 0 8 21 1 0 0 0 0 9 26 1 0 0 0 0 9 29 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 28 2 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 60379246 > 1 > 1 246 59 165 253 106 244 176 222 96 25 101 189 10 148 94 286 116 252 135 4 229 168 247 255 251 172 32 218 9 170 283 13 89 217 208 242 138 202 270 235 237 228 37 35 230 71 41 93 180 2 200 223 7 197 260 105 38 250 75 234 203 169 5 265 121 181 132 240 19 127 184 122 61 207 221 134 279 129 161 192 22 211 245 163 273 108 199 266 160 194 23 249 60 231 100 130 167 20 144 243 158 139 179 285 12 85 254 81 157 84 183 198 268 49 30 213 111 69 36 141 276 119 18 188 112 70 259 63 204 272 86 137 166 236 219 123 107 43 269 262 80 95 54 131 238 196 53 153 205 261 97 28 109 177 103 256 146 64 275 201 143 225 125 17 263 92 67 280 182 90 78 214 145 72 277 26 220 267 216 187 51 88 206 191 34 124 24 117 56 98 76 83 282 140 185 42 241 171 193 68 215 52 115 6 274 87 58 136 57 224 65 62 15 31 212 99 55 195 3 133 147 102 159 156 113 91 77 150 155 226 114 281 48 227 74 110 126 152 46 44 8 27 173 79 209 278 239 164 29 16 154 284 73 66 233 50 14 232 120 39 178 264 118 151 142 257 162 128 33 47 175 21 210 271 11 104 190 248 186 40 149 174 45 258 82 > 40 1 -0.08 10 0.06 11 0.3 12 0.06 13 0.57 14 0.48 15 0.57 16 -0.04 17 -0.15 18 0.44 19 -0.15 2 -0.57 20 -0.01 21 0.17 22 -0.11 23 0.05 24 -0.15 25 -0.15 26 0.12 27 -0.15 28 -0.15 29 0.57 3 -0.57 30 0.06 38 0.37 39 0.15 4 -0.28 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 5 -0.57 6 -0.66 7 -0.49 8 -0.57 9 -0.55 > 8.8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 9 donor 5 1 8 18 21 22 rings 5 4 16 17 19 20 rings 5 6 10 11 12 13 rings 6 23 24 25 26 27 28 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 30 > 0399506E00000001 > 61.242 > 50.748 > 10 15 18187088326048970299 10049733 57 18040991796751359061 10673678 19 18343027670738764831 10816530 90 18409459081205029236 11101153 10 18194678396555041751 11273773 38 18412826893135705856 1200032 147 17459478926231369508 12107183 9 18336816521137954554 12925494 130 18339921640289250753 13885169 86 18412832382594046337 14117953 113 18343023246990729766 14251764 75 18338239365902519765 14400156 260 18260829320409578448 15357212 105 18116732883163391892 155225 6 18337960098497334084 16112460 7 18341902857190064849 16760501 71 18409450310311994101 18393751 57 18333735694105172211 19302320 297 18409450245644859072 20691028 202 18342174479727543297 20715895 44 18342457036793373890 20721686 146 17559942377640243056 21033648 29 18272640264443286746 21315764 268 18260541191188031439 21585481 104 13686310058447904947 21585482 57 18412254061490814855 22122407 14 18409177609916643769 23559900 14 18060144250083334310 245318 6 18042979859417650388 2748736 6 18342170060132212687 3103668 31 17904206919711238932 3146121 3 18340491192599358167 3472631 163 18343304772974837407 3680242 22 18408881815856493730 3711267 37 17773327738880214241 397830 11 18187660136752097411 4408954 64 17462827793667537602 5104073 3 18113617932183186251 5109719 28 18340499889396085611 5364581 5 18261964041772311705 54076057 255 18187661193482506598 57724786 102 18335697278039543262 5951187 136 18342188786442818774 60111433 81 17416666129173085808 6058803 2 18122044654330119350 6176135 31 18411413999229311056 > 577.83 21.16 5.04 1.17 30.89 1.55 -0.47 19.19 -6.24 -3.18 1.34 -1.54 -0.04 -2.46 > 1241.663 > 321.1 > 2 5 10 $$$$