128113 -OEChem-10101915573D 43 43 0 1 0 0 0 0 0999 V2000 5.1474 0.7491 0.1463 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 -1.3124 -0.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6831 -1.1634 1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 0.9783 1.7632 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0964 -0.3058 -0.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2343 2.0499 -0.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4844 1.4244 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 0.3681 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 -1.0049 0.3733 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9388 2.8521 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9140 1.2632 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7224 1.2357 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 -1.9702 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8816 -1.6463 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -1.4372 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0027 -0.8241 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 -1.7228 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 0.5374 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5390 0.1387 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 -1.2352 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 1.0251 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 0.7956 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 0.2214 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 -0.8791 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 3.0417 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 3.0062 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7033 3.6066 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0461 1.2951 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 0.3729 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5563 2.1048 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2979 0.3355 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4179 2.0743 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4408 1.2120 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4691 -2.1470 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -2.9473 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7305 -1.2148 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0821 -1.6366 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 -2.7001 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 -2.7919 -0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 1.2269 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 -1.9436 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 2.0994 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1109 0.1664 2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 43 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 128113 > 0.8 > 3 191 84 210 165 51 259 88 163 114 153 16 190 204 32 195 44 158 228 78 160 85 109 215 258 43 218 18 262 227 285 5 281 164 122 154 48 64 161 95 265 81 219 194 271 279 123 105 6 251 208 63 266 261 59 272 173 273 33 278 237 270 170 134 34 280 52 145 66 183 144 72 284 255 244 22 115 15 111 60 96 135 58 246 65 192 274 56 120 267 25 209 146 86 245 70 19 162 31 116 202 73 138 143 119 40 231 172 87 182 124 269 225 221 39 169 21 61 20 152 242 17 236 193 57 241 80 226 71 127 79 131 233 178 54 240 104 35 252 30 186 232 110 12 253 99 53 125 222 248 55 24 133 229 93 238 112 220 282 47 67 216 100 117 187 268 113 141 8 254 180 29 77 27 128 68 23 118 106 234 157 205 69 7 247 136 275 142 149 203 130 94 235 76 175 129 217 62 155 256 36 277 103 28 49 159 126 250 223 287 50 37 239 108 46 82 230 139 201 264 156 74 249 174 214 137 1 102 147 150 45 97 140 243 286 90 206 197 276 283 224 213 207 4 98 198 132 121 184 75 189 148 212 181 151 13 185 168 199 257 83 11 42 179 211 2 200 263 196 14 89 91 9 107 176 101 38 171 92 166 10 26 41 188 260 167 177 > 19 1 1.49 13 0.06 15 0.66 16 0.08 17 -0.15 18 -0.15 19 -0.01 2 -0.23 20 -0.15 21 -0.15 3 -0.57 39 0.15 4 -0.68 40 0.15 41 0.15 42 0.15 43 0.5 5 -0.65 6 -0.65 > 7 > 9 1 14 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 1 4 5 6 anion 4 7 10 11 12 hydrophobe 4 7 8 9 13 hydrophobe 6 16 17 18 19 20 21 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001F47100000003 > 56.0602 > 45.972 > 10 15 18040161725184671777 11089746 13 17704347771701470632 11128504 68 14261351388157162794 11595378 159 17458335304197368585 12107183 9 18045773486287818010 12403259 415 17917711352544637962 12507557 5 18187086157206478589 12596602 18 16732988647432220657 12633257 1 17458346368185597438 12760667 363 8070022264728347005 12969540 114 16630801127715358614 13073987 5 18333449837438815651 13103583 49 12973896858086041909 13740256 8 8430312437603349870 13785724 45 17978508629830669930 14123255 352 18410856555629795445 14251764 18 18041275556581188840 14251764 38 18409735062302071185 14251764 75 17695637247524958249 14466204 15 18410569613344625808 14576447 43 10519990352984623468 14739800 52 18337653257316497689 14790565 3 18191032407586841020 15183329 4 18410575054999357938 15188451 53 15792310305542344051 15196674 1 18410014325206444679 15209294 21 18113897165107547911 15238133 3 18040444291188285332 1601671 61 18409732876622095092 17780758 139 12468639405123925749 193927 3 10881398716632423314 19489759 90 18411136969633753883 200 152 8718830885701325366 20281389 69 18334295374685991908 20621476 21 11602819047809424344 20645477 56 18342744022498104883 20871999 31 12751242472006180179 21033648 29 17988351663489087810 21279426 13 18341056207751248966 21421861 104 17604417484964456346 23402539 116 18335698360297396903 23402655 69 18131351894949986175 23559900 14 17916025655454977118 238078 22 9079122158831715335 2838139 119 18272645727546526940 2916195 48 18335421261950369961 351380 180 18408040719362427133 3545911 37 18412831269886423215 4214541 1 18409168826803488031 441001 317 18412262835544601475 5104073 3 18335706009634664731 5283173 99 18412826854612875680 59682541 35 18261689117000724457 59755656 215 18341900632908182390 6328613 192 18114472244681811372 7808743 9 18338515245090907201 7970288 3 9294129446247454897 79837 15 18041287663673017451 9981440 41 18333453132195703291 > 406.67 14.78 2.43 1.05 5.17 0.51 0.36 7.37 1.24 -2.03 -0.09 -0.1 0.18 0.42 > 814.495 > 243 > 2 5 10 $$$$