53428703 -OEChem-10101915003D 37 36 0 1 0 0 0 0 0999 V2000 0.9229 1.5407 0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 0.5149 -1.9312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2269 -2.7512 -1.5821 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 -0.3800 0.8534 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2148 -0.7428 0.0863 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2473 0.1055 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 -1.1527 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 -1.5405 1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 0.5782 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 0.4883 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0341 -1.8703 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6338 0.9675 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6668 -1.4912 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 2.7468 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 -0.8174 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 3.8043 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 0.4552 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 0.9337 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 -0.7031 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 -2.0534 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 -0.3622 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9208 -2.4047 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -1.8652 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 -1.2355 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 -0.2123 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3216 1.4327 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5298 1.2983 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9085 0.1187 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3007 1.7855 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 -2.3496 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 3.0881 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 2.5566 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7218 -1.1180 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8338 0.0407 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 4.7423 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 3.4691 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 3.9918 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 3 11 3 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 M END > 53428703 > 0.8 > 1 189 74 271 292 117 209 252 116 159 265 65 152 147 287 131 233 162 109 200 266 85 253 171 123 174 181 166 150 249 214 248 25 107 281 283 142 289 79 177 243 179 184 5 207 232 169 89 158 273 182 280 193 190 236 118 20 7 224 139 31 119 51 299 77 47 208 46 103 82 71 134 95 12 149 94 285 84 155 4 257 298 50 96 37 92 263 261 234 156 69 35 279 151 111 75 223 167 97 144 247 136 295 141 192 28 10 168 161 297 176 290 201 284 230 68 198 206 14 282 268 83 187 270 196 242 237 205 38 110 39 157 202 18 73 135 154 203 78 274 63 57 278 291 217 49 24 90 13 55 272 226 143 250 127 87 286 26 99 30 132 21 101 17 275 6 60 53 56 197 36 113 219 86 244 222 125 277 195 80 199 296 81 259 160 33 288 255 204 164 173 211 108 88 269 19 137 67 258 129 254 212 251 41 98 172 178 106 23 218 188 122 93 114 29 239 256 221 66 216 185 102 294 227 146 72 16 276 91 229 170 104 264 76 148 260 145 126 11 3 27 105 61 228 240 194 112 121 130 215 22 231 15 140 120 163 180 245 267 165 70 62 235 262 124 58 153 186 191 9 183 210 2 44 42 138 133 34 54 225 220 43 175 238 59 115 32 48 213 40 52 241 246 128 8 293 45 64 100 > 13 1 -0.43 10 0.66 11 0.36 13 -0.29 14 0.28 15 -0.3 2 -0.57 3 -0.56 30 0.15 33 0.15 34 0.15 5 0.26 7 0.14 > 8 > 7 1 12 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 4 6 9 hydrophobe 3 5 7 13 hydrophobe > 16 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 032F41DF00000001 > 23.5877 > 35.643 > 10219947 1 18269272370143391379 12423570 1 13212320048324473391 12507560 14 18341889654286061988 12507560 18 17604714343907054451 13132413 78 17751358374361956885 13134695 92 18262789662570840973 13294875 104 18198623426853169360 13380536 55 17907855450577521646 13922767 16 18113899308723347177 14993402 34 18343018865686646878 15048467 5 16298680390703722982 15490181 7 17907033007247883996 16945 1 17459198395260928342 20511035 2 18115882951868843255 20600515 1 17824276903226597918 20671657 1 18339360884885009897 21501502 16 17823153365741795795 21524375 3 17836105719896026513 22344851 262 18129933486606887143 23402539 116 18194953059465349931 23419403 2 17897419766643891196 2748010 2 18049748465856766709 305870 269 18047194338836761360 3060560 45 18272657822590722701 3286 77 18260548922725223893 68419 9 17911798290880386470 69474 34 18336530665141355008 7364860 26 18336831990871299544 81228 2 17543089891109083192 > 312.55 5.36 3.36 1.41 4.71 3.29 0.23 0.76 -0.91 -2.31 0.11 0.06 -0.63 0.08 > 595.636 > 190.7 > 2 5 10 $$$$