25202835 -OEChem-03232317073D 75 78 0 1 0 0 0 0 0999 V2000 7.0223 -1.1149 -1.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0416 0.6304 0.2439 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1214 1.6000 0.5528 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1639 1.6218 -0.1548 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1757 -0.8875 0.1784 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5057 0.9811 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 -0.3183 -0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 -0.2442 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 2.7180 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 2.6892 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 0.2315 0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6740 -1.0709 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3636 1.0209 -0.8757 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5481 1.8406 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 1.1631 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 -0.1782 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 -1.6945 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7050 -0.3353 0.4794 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1099 -1.8520 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9712 -2.2735 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0896 -0.0523 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9881 -1.2051 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 2.1302 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7743 0.7545 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5464 -0.2696 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2908 -1.2881 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7411 -1.6041 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5794 -0.3228 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3827 -2.6699 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 2.0431 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 2.1241 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 0.2431 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -1.0521 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 2.5711 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 3.6910 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 3.6742 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 2.4460 -2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 0.8440 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0183 -1.4783 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 -1.9254 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 0.5562 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 2.7196 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 2.2148 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 1.9539 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 0.6102 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0016 0.4338 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 -0.5491 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 -1.0648 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4706 -1.0444 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8732 -2.5339 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7955 -0.9796 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 -2.2890 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4312 -2.6899 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 -1.3532 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 -2.7130 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 -3.0672 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 -1.0102 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0924 0.2363 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8128 2.5820 -0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8662 2.9356 -1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1378 1.7698 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6932 1.4846 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7817 0.3248 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6982 1.2854 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5857 -0.5913 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1007 0.6679 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2791 -0.9369 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 -2.2268 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7379 -1.9809 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5199 0.1637 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6335 -0.5454 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2587 0.3933 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4313 -2.3395 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4009 -2.8965 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8044 -3.5991 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > 25202835 > 0.8 > 1 135 164 152 192 268 293 169 74 249 178 202 182 214 191 26 57 123 101 286 36 137 84 8 79 243 142 106 56 103 296 33 48 121 129 118 158 42 302 257 83 144 181 306 80 51 66 177 227 111 130 258 100 277 179 86 281 52 112 77 67 110 199 82 113 139 107 219 292 128 29 188 260 81 225 194 275 270 134 60 49 240 21 189 171 237 150 221 159 127 167 88 105 124 200 97 251 162 147 180 244 28 231 259 108 187 282 46 104 102 7 236 12 174 222 116 295 98 185 154 156 303 238 53 184 291 166 274 228 75 183 288 19 210 149 30 176 220 146 157 299 143 43 140 70 133 193 145 45 186 197 269 289 245 2 196 44 126 61 132 248 38 297 173 41 122 265 211 93 18 76 131 6 215 232 233 27 206 69 256 217 161 255 283 11 9 267 279 151 201 3 287 246 14 204 254 285 64 247 168 4 160 198 59 175 96 94 266 280 304 262 35 230 271 250 10 138 125 25 136 172 117 24 205 212 68 31 253 16 301 208 115 22 15 78 87 13 141 58 294 148 62 71 195 109 120 50 114 91 300 224 190 272 165 119 23 278 276 273 229 89 298 218 163 261 153 203 47 92 207 242 170 17 263 155 290 54 235 72 40 32 241 252 209 305 73 37 239 284 55 20 213 5 63 65 234 216 34 85 226 264 223 99 39 90 95 > 10 1 -0.57 12 0.14 14 0.14 18 0.06 20 0.06 22 0.45 3 0.14 5 0.14 6 -0.28 8 -0.28 > 7 > 8 1 1 acceptor 1 23 hydrophobe 3 27 28 29 hydrophobe 5 13 21 25 26 27 hydrophobe 5 2 3 4 9 10 rings 6 2 3 6 7 8 12 rings 6 5 11 17 18 20 22 rings 6 5 6 8 11 14 15 rings > 29 > 3 > 4 > 0 > 0 > 0 > 1 > 3 > 0180909300000001 > 79.1904 > 40.772 > 10076449 9 18343590637855951844 10366900 7 18260269608085453960 11135609 12 18338233877176915087 117089 54 17842286865273221710 11963148 33 18334003991563550035 12236239 1 15913036600235655624 12623949 98 17988653951540055798 12730499 353 18202559571591182334 12778500 126 11887959822393901790 13533116 47 17418087746030190592 13673619 4 18343021086332509857 13685833 64 18343865515546708811 13690498 29 18113613479082380693 13782708 43 18265617576819391910 14294032 229 16951958455038317581 14556957 393 15213301885839510543 15142383 8 10592044661309539038 15301273 46 18201719540248927469 15510800 12 18115034125483983043 15721738 202 17846498127612972931 16992779 147 16557047094641949105 17492 89 18118958092481710714 18335252 98 18413108364455512406 18608769 82 18411133666745939254 20105231 36 17989492922178323806 20511986 3 13262686967049829384 21049683 271 18413110589238762608 21150785 3 15791730810974172427 21267235 1 18343586234950113876 21403212 168 9439407904381055652 21781051 124 18339371858436702807 22149856 69 18130796641599052169 23559900 14 18335696105477009236 24771750 20 18192716876586205516 2747138 104 18411136952707007993 2838139 119 12468632799348439799 3004659 81 17603866732628211485 3178227 256 17917992788893217638 3383291 50 18187648055162652915 404807 78 17749681786512719091 439807 62 18187079521250092611 4461854 278 18130516326960805263 46194498 28 18410006633769876484 465052 167 18201720647654203359 484989 97 18269840831246917390 5104073 3 18270952454439602537 59755656 215 18186518804548036971 636775 8 18411991234661223430 999808 66 18342175566734194631 > 590.94 20.94 2.69 1.3 29.4 0.49 -0.09 -15.08 -0.29 1.42 0.34 -0.9 -0.04 2.89 > 1228.003 > 336 > 2 5 10 $$$$