49795102 -OEChem-03282415173D 42 44 0 0 0 0 0 0 0999 V2000 -4.1044 3.4559 0.3067 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.3015 2.0822 -1.6328 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 -3.5119 0.2871 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 4.3313 -0.2653 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0379 -3.0594 -0.4894 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -3.2446 -0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -1.3743 -0.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 -1.3793 1.2594 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2808 -0.3913 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 -1.1602 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 -2.2050 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 0.7168 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9044 -2.6095 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4275 0.1280 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 -2.3430 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -1.3054 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 2.0357 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 0.4271 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5837 -0.4457 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 3.0650 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6806 1.4564 1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 0.9435 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5306 -1.0375 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3468 2.7755 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2973 1.7408 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3608 -0.2402 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 1.1490 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 -0.0193 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2062 -0.8816 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6681 0.3837 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 0.0716 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7322 0.9450 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 -2.3201 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 -0.8943 2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 -0.6763 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 2.2770 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 -0.5924 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2122 1.2314 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7263 1.3992 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 -2.1185 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6169 3.5771 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0928 -0.7182 -1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 27 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 20 1 0 0 0 0 5 13 2 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 M END > 49795102 > 1 > 2 107 243 99 146 7 224 104 101 32 233 171 103 240 201 158 148 257 253 164 223 70 193 230 89 249 227 84 138 155 154 141 8 250 174 64 216 178 61 3 129 261 147 188 212 251 47 239 79 115 177 220 194 197 4 12 183 247 153 167 192 68 24 173 36 125 260 96 13 186 29 86 228 157 219 52 149 137 60 151 136 11 244 213 27 256 207 55 127 169 69 9 1 222 181 204 123 34 41 182 184 76 19 112 217 234 117 92 195 28 43 143 198 258 121 210 209 237 35 95 241 38 130 49 226 10 134 208 97 203 105 159 40 98 214 87 14 235 242 51 166 246 20 229 205 119 90 264 81 200 67 21 82 62 152 25 108 100 172 168 122 118 74 56 113 221 206 44 59 53 190 93 58 248 179 191 131 94 262 46 23 120 85 71 132 91 252 17 245 196 16 232 48 116 128 238 144 180 110 156 263 18 65 39 215 80 31 88 37 161 202 145 254 199 57 22 66 163 176 109 126 45 162 72 150 102 255 42 140 63 111 33 77 83 175 259 187 50 114 211 231 54 185 236 15 75 170 165 106 189 218 5 26 78 30 133 135 124 225 139 160 73 6 142 > 35 1 -0.18 10 -0.03 11 0.12 12 -0.14 13 0.77 14 0.14 15 0.62 16 0.44 17 -0.15 18 -0.15 19 -0.14 2 -0.18 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 -0.15 27 0.18 3 -0.24 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.19 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.57 7 -0.47 8 -0.73 9 0.44 > 6 > 5 1 6 acceptor 1 8 donor 5 3 7 10 11 13 rings 6 12 17 18 20 21 24 rings 6 19 22 23 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7D01E00000002 > 59.7856 > 25.373 > 10439779 11 17905321827921298385 10692045 39 11603088428827622285 11089746 13 18339361868490705518 11331351 85 17111280819995513387 12107183 9 18335967758543574418 12422481 6 17676757730219553598 12633257 1 15791736321354163207 12769317 202 18272370901542849880 12925494 130 18121504557902870553 13878862 14 18262222327360794167 13965767 371 18114454678207080372 14251764 38 18410295796115346705 14347329 18 17969807266083961620 14468879 13 18261965161899232195 14848178 96 18412833503132325656 17868525 174 18335140831046786514 18681886 176 18125436419298323922 19246450 95 18267845346792041480 20567600 254 18272081734512028328 20715895 44 18410568487646410912 21033648 144 18201168744383411159 21033648 29 17240773818245338871 21304303 282 17699824496766588686 21315764 268 18335981978689576613 21388113 180 18337675337833549544 21475661 188 18335701667453811200 21860390 5 18056771935592010166 23559900 14 18337679615742029370 2838139 119 18335692858718681663 3117164 225 18260821618778654754 325973 47 18411142445612243385 3298306 158 18272082846470890313 341906 21 17968384549176117929 376196 1 18408045108645852875 437795 96 17766828807787203097 44317340 157 18340772555463456651 469060 322 17761798538290616971 508180 173 18124616188356216034 550186 83 16009038241394840884 6086070 43 18342745100572073030 6608658 132 17118045569822004596 7808743 9 17620204560752913784 9981440 41 18260267473608404251 > 534.26 13.6 4.94 1.39 11.62 1.11 -0.13 10.36 1.4 -3.91 -0.25 0.2 0.23 1.98 > 1120.089 > 307.3 > 2 5 10 $$$$