69297296 -OEChem-04262405493D 85 90 0 1 0 0 0 0 0999 V2000 -10.0143 -4.4878 0.7781 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.2686 -2.1745 1.4249 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4247 2.2201 0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9123 -1.5428 -2.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 3.2650 2.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6052 1.4025 -4.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4205 1.3284 -3.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4786 0.2491 1.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 -3.7335 0.2201 N 0 0 2 0 0 0 0 0 0 0 0 0 6.1061 0.6072 0.0812 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6179 1.6317 0.7132 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 -2.3854 -2.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4693 2.6361 -0.3754 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 2.2322 -1.6541 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6683 1.3779 1.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3807 -1.0282 0.5950 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1533 -2.1002 -0.1934 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6606 0.3930 0.1060 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8764 -1.3265 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 -3.5146 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 -2.7588 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 1.4494 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -5.0983 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9572 -1.9691 -1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 0.9538 1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4607 1.6628 -0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1128 1.1849 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9718 1.8762 -0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 -6.0592 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -5.4783 1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 2.5387 1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 2.5886 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0316 2.2295 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5727 2.9923 1.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 2.2838 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 2.6893 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 3.0513 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 2.0183 -1.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7623 2.9651 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 1.5656 -3.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5786 1.7526 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3043 0.9064 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8509 -0.0217 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6838 -1.1197 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1203 -1.4844 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9456 -2.6453 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1084 -3.1236 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7041 -1.1180 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2257 -1.9829 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 0.5089 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 -1.1481 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3598 -0.6905 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2872 -4.2370 -0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1682 -3.6096 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 -2.8486 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 -2.9268 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 1.2014 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 2.4498 0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 -5.1768 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 1.8864 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4137 0.1533 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 1.3759 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9727 2.6134 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4790 1.5007 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6518 0.2699 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5060 0.9842 -1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2326 2.7015 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3346 -6.1475 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 -5.7498 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -7.0642 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 -5.6769 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 -4.7542 2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3817 -6.4206 2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2182 1.0680 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8861 -2.7452 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0199 -2.3480 -3.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 1.9464 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 3.2645 2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6706 3.3614 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2996 3.5531 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 3.6218 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4060 0.9744 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 1.0931 -4.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8710 -0.9577 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3943 -3.1017 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 2 44 1 0 0 0 0 2 47 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 24 2 0 0 0 0 5 31 2 0 0 0 0 6 40 1 0 0 0 0 6 83 1 0 0 0 0 7 40 2 0 0 0 0 8 15 1 0 0 0 0 8 43 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 10 18 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 22 1 0 0 0 0 11 31 1 0 0 0 0 11 74 1 0 0 0 0 12 24 1 0 0 0 0 12 75 1 0 0 0 0 12 76 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 39 1 0 0 0 0 14 38 2 0 0 0 0 15 41 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 49 1 0 0 0 0 18 22 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 23 59 1 0 0 0 0 25 27 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 77 1 0 0 0 0 34 37 2 0 0 0 0 34 78 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 37 79 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 82 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 84 1 0 0 0 0 46 47 2 0 0 0 0 46 85 1 0 0 0 0 M END > 69297296 > 1.4 > 2 312 72 205 253 46 162 318 88 282 100 110 279 81 66 131 7 298 321 311 12 239 278 180 201 258 289 235 116 166 37 275 189 76 178 54 124 221 233 126 103 230 297 10 196 310 323 109 127 259 4 114 42 227 61 113 231 291 262 177 6 91 243 223 51 213 33 242 276 174 264 115 307 82 149 301 60 164 55 36 24 67 274 224 299 186 163 132 74 143 141 87 322 182 25 295 313 86 270 263 191 214 260 287 45 261 317 283 244 122 251 247 265 187 157 58 198 48 285 277 47 153 32 112 193 165 175 249 192 284 138 170 97 121 146 236 14 83 316 31 9 133 209 5 147 142 43 179 125 160 314 218 228 20 222 306 238 140 104 246 130 101 105 65 183 158 73 59 102 245 240 232 226 135 77 108 169 200 118 63 267 241 207 199 137 303 3 266 234 167 271 35 129 185 268 173 315 57 294 203 53 152 40 84 62 252 256 211 89 21 202 134 151 257 50 107 181 305 204 85 273 215 78 309 68 210 212 128 30 195 172 64 120 159 300 90 281 288 225 237 38 52 250 1 220 92 136 16 79 11 148 17 156 304 22 286 154 320 248 94 123 319 8 296 206 71 184 302 18 168 80 28 144 155 15 255 145 197 269 93 56 254 280 13 117 229 194 290 29 219 171 150 308 44 293 176 96 188 26 217 292 139 161 23 49 190 106 19 216 208 111 95 27 99 70 39 98 119 69 34 41 272 75 > 52 1 -0.12 10 -0.81 11 -0.73 12 -0.8 13 0.31 14 -0.71 15 -0.41 17 0.06 18 0.27 2 -0.08 20 0.27 21 0.27 22 0.3 23 0.27 24 0.57 25 0.27 26 0.27 27 0.28 28 0.28 3 -0.56 31 0.54 32 0.09 33 -0.15 34 -0.15 36 -0.15 37 -0.15 38 0.2 39 0.44 4 -0.57 40 0.81 41 0.11 42 -0.15 43 0.14 44 0.04 45 -0.15 46 -0.15 47 0.16 5 -0.57 6 -0.65 7 -0.57 74 0.37 75 0.37 76 0.37 77 0.15 78 0.15 79 0.15 8 -0.02 82 0.15 83 0.5 84 0.15 85 0.15 9 -0.81 > 14.4 > 19 1 10 cation 1 11 donor 1 12 donor 1 14 acceptor 1 15 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 3 23 29 30 hydrophobe 3 6 7 40 anion 5 13 14 35 36 38 rings 5 2 44 45 46 47 rings 5 8 15 41 42 43 rings 6 3 10 25 26 27 28 rings 6 32 33 34 35 36 37 rings 6 9 16 17 19 20 21 rings > 47 > 0 > 3 > 0 > 0 > 0 > 1 > 6 > 0421649000000002 > 93.4821 > 96.586 > 11103572 155 18267868290169868873 117089 54 18410859880609553699 13383668 262 18334010584416613514 13553639 21 18196096534764431827 1361 4 18338234865035100833 13782708 43 18262235521896310025 14143925 63 18261402122469590971 14556957 393 14418130665573841341 15150948 74 18336262439695627450 15297060 5 14979953688043159916 15320295 40 14490465405034572596 15776043 110 17346599698947203561 15911013 46 18338232778108736859 19319366 153 18342165624085234196 20105231 36 17560808744930808628 23569917 315 18341051810422532754 6371009 1 12901549010116610724 9831232 110 18409164407567483617 > 902.87 29 7.28 2.49 42.96 11.55 -2.22 21.04 3.33 -2.05 1.84 0.17 -1.25 1.83 > 1929.662 > 504.4 > 2 5 10 $$$$