46948385 -OEChem-04252405133D 47 49 0 0 0 0 0 0 0999 V2000 4.5418 3.6406 -1.8426 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -3.3586 1.1411 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 3.7265 1.0955 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 -3.4577 1.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -3.0764 -0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 2.8251 0.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7532 1.1239 -0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 -1.9787 -0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5331 -0.8070 0.0981 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7979 -1.4231 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -1.5951 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 -2.2406 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 -0.0479 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 -2.9435 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 -0.5674 -1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0927 -2.1020 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 1.0331 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2979 0.1477 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 -0.3125 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4478 2.3099 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 1.4246 1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1141 1.0275 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6508 2.5057 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9119 -1.1659 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4205 1.5142 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4728 0.6610 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2185 -0.6792 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5264 3.6300 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7700 0.1861 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -1.4451 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 -2.0707 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 -0.7980 -2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 -0.5196 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 0.4288 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 0.8803 -2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 -0.6826 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 -0.1159 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7362 1.5770 2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 1.6438 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -2.2135 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9859 -1.3981 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0397 3.2855 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 3.7082 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8981 4.6408 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6361 -0.1947 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8480 -0.6181 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7234 0.7245 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 23 1 0 0 0 0 4 14 2 0 0 0 0 5 16 2 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 7 26 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 21 23 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 24 27 2 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 46948385 > 0.8 > 4 63 111 264 271 81 148 119 282 243 182 149 267 121 268 79 125 285 254 266 113 21 223 205 238 152 261 56 284 163 194 287 29 61 156 263 218 155 208 179 34 201 151 77 120 136 110 265 235 100 217 16 15 178 202 94 226 255 24 258 72 116 175 52 253 36 147 88 20 130 286 256 252 206 251 142 244 219 128 246 162 118 87 231 280 185 42 44 198 139 91 167 50 141 8 117 230 97 276 153 86 95 158 122 210 85 69 232 140 30 193 98 257 2 269 78 132 259 41 270 131 112 80 89 55 183 278 6 227 262 213 109 154 62 31 189 207 250 242 215 1 38 165 228 26 203 126 241 33 103 274 172 277 181 247 18 221 7 171 96 211 161 169 196 48 9 260 43 144 240 159 3 102 19 177 180 200 216 5 54 279 234 58 123 53 195 133 236 83 124 233 157 104 168 160 64 73 105 134 224 57 114 28 12 138 146 45 17 173 99 204 40 71 49 27 37 190 275 129 273 248 135 281 107 191 47 92 82 187 249 197 184 90 51 245 186 60 143 35 10 115 66 23 70 145 101 272 283 164 84 170 137 199 150 209 108 127 174 225 46 212 106 237 65 13 176 192 59 166 222 76 188 11 39 93 68 229 32 74 75 25 67 220 214 22 239 14 > 36 1 -0.18 10 0.44 11 -0.03 12 0.12 13 -0.14 14 0.77 15 0.14 16 0.62 17 -0.15 18 -0.15 19 0.12 2 -0.24 20 0.18 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.28 29 0.28 3 -0.19 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.57 6 -0.36 7 -0.36 8 -0.47 9 -0.55 > 7 > 7 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 8 11 12 14 rings 6 13 17 18 20 21 23 rings 6 19 22 24 25 26 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC602100000004 > 95.1937 > 35.527 > 10937287 8 18337674221500807158 11101153 10 18340484474953944113 11720765 8 17917164793325706462 1200032 147 17532103842425248196 12166972 35 18126843794213259690 12422481 6 17167848773224564630 12633257 1 15936419960941212275 12788726 201 17468481864425073162 1361 2 18335987553162423144 13617811 41 18411128169879390761 13878862 14 18116412796082550439 13965767 371 17896024590305812430 14168556 18 18264774436606851003 14251764 38 18340209591881510569 14429114 114 18342173371267928209 14739800 52 18341323461716637586 14790565 3 18341897338430804619 14848178 96 18410296925823120484 14849402 71 18261394408670942778 15142526 21 18186805798241224859 15198563 99 17264968876109784398 15238133 3 18193835063021291264 15274700 232 13725718144484980597 15419008 145 18263630780935500176 15475509 84 17251170615345514898 15510800 12 11314844926654922432 15979999 66 17696767557962164382 18681886 176 18126842690723461290 20511986 3 18188480282427400559 20567600 9 18336838515543534366 21049683 118 17895183446045464994 21136928 129 13987796310646619604 21315764 268 18264202526628262045 23379529 103 8574447425742067464 23559900 14 17773039652693151214 245318 6 18041576843630620276 2838139 119 18201716314586011598 3472631 163 18343584053323453943 34797466 226 17775008955928730823 3918712 181 18338796831041143341 474 4 18261394485663745462 508180 173 18124898771724561426 5104073 3 18188213113512239915 5109719 28 18263094360894845569 5223283 242 16695863423003925101 5372103 7 15481243115847287698 57091435 61 18408886230518403712 6036956 94 17109595818283320621 67856867 119 18336824178742746755 9849439 229 18264205979871710024 9981440 41 18262240052738875531 > 561.81 16.32 4.95 1.32 20.51 1 0.12 13.11 0.06 -4.88 -1.04 -1.83 0.47 -1.72 > 1188.649 > 320.4 > 2 5 10 $$$$