69022111 -OEChem-03192406353D 57 59 0 1 0 0 0 0 0999 V2000 -2.7481 -2.1245 1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -1.6306 -0.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 -2.6104 -1.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 1.0444 -0.4275 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9473 -0.0466 0.3151 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 2.4339 0.9151 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 1.9216 1.3192 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 3.8220 2.2646 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 1.8732 -0.2537 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7784 1.0661 -0.5933 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3847 3.1122 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0308 1.9481 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6389 3.9788 -1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 3.1753 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 1.3254 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -1.2966 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 0.4709 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -3.4669 1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 0.8215 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -0.6818 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7322 -4.2152 2.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8294 -4.1088 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 -3.4247 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 2.6679 1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 -0.0095 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 -1.4944 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1849 -1.1575 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0821 -3.3937 -1.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 2.1897 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 0.6511 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 3.7234 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 2.8053 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2361 2.2737 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9045 1.3664 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 4.8197 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 4.4051 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7722 3.8095 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8276 2.8596 -2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 0.5271 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4474 0.1084 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 -0.9830 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 -5.2570 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 -3.7290 3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8262 -4.2043 2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 -5.1975 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 -3.7849 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 -3.8992 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 -4.4133 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 -2.7167 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 -3.1472 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2233 0.2329 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0951 -1.7398 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 4.0414 2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 4.4150 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 -4.2416 -2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 -3.8081 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8776 -2.8319 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 39 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 40 1 0 0 0 0 6 15 2 0 0 0 0 6 24 1 0 0 0 0 7 19 1 0 0 0 0 7 24 2 0 0 0 0 8 24 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 52 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 69022111 > 1 > 3 87 51 81 52 96 83 103 244 1 132 253 200 249 230 201 177 8 216 29 119 159 257 106 161 71 42 92 5 79 156 138 30 35 261 91 70 175 176 102 193 147 41 242 10 56 97 174 258 224 158 53 63 184 155 84 113 236 187 9 107 61 36 223 222 204 108 25 192 124 26 219 120 194 166 121 23 182 33 178 164 151 72 22 4 248 247 150 57 44 152 109 262 123 50 89 235 11 197 203 169 172 27 237 214 13 49 100 78 62 180 94 246 210 19 55 167 179 47 18 90 48 221 143 173 115 266 195 259 269 40 86 186 20 149 95 215 31 7 45 122 112 185 16 2 171 206 75 21 110 114 34 234 6 128 229 254 76 135 105 136 74 130 104 141 213 142 116 183 220 69 162 165 263 256 80 140 260 168 241 66 205 208 134 196 250 126 243 88 270 233 190 60 207 65 227 240 268 264 255 15 225 245 58 82 153 17 251 127 211 129 191 226 14 54 154 252 202 160 24 212 148 131 218 37 145 139 228 111 93 32 12 99 98 59 189 101 73 38 118 146 209 217 28 188 117 231 68 232 64 239 163 267 157 137 43 133 170 67 238 265 144 125 198 181 199 85 39 77 46 > 27 1 -0.43 10 0.3 15 0.41 16 0.78 18 0.28 19 0.31 2 -0.57 20 -0.15 24 0.72 25 -0.15 26 0.08 27 -0.15 28 0.28 3 -0.36 39 0.4 4 -0.87 40 0.37 41 0.15 5 -0.73 51 0.15 52 0.15 53 0.4 54 0.4 6 -0.62 7 -0.62 8 -0.9 9 0.37 > 8.2 > 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 8 donor 4 18 21 22 23 hydrophobe 4 6 7 8 24 cation 6 17 19 20 25 26 27 rings 6 6 7 15 17 19 24 rings 6 9 10 11 12 13 14 rings > 28 > 0 > 2 > 0 > 0 > 0 > 1 > 18 > 041D319F00000003 > 92.3312 > 50.779 > 10675989 125 17618495485543727076 108634 29 18411418367316975086 1100329 8 15745281551153773933 12202916 173 17616502474441601467 12363563 72 17391346686781656227 12553582 1 17613728432574485963 12712778 12 18117835496180380250 13402501 40 18341895138911638118 13785724 45 17830203503377931347 138480 1 16749859223436624011 140371 6 18048024466353567237 14114211 68 17181686994917605029 14117953 113 17476076208106631967 14251757 5 18120961441723008238 14725015 67 18336261335879178235 14931854 50 17618509778941356854 15351339 4 17616531757443722835 15775530 1 18340476880729143512 17627616 140 16896528585196870275 1979834 28 17548435042460624347 20600515 1 17244954358558376621 20642791 239 14942522592839465653 20739085 24 17691416621157390286 20832881 197 17841428124973848813 21033648 29 18264474114533378105 21133410 32 17536640375698905014 22113638 7 14446284360476285916 23559900 14 18197777696668944460 3298306 158 17831572077193609621 4015057 19 18059561460747180869 5265222 85 17973464117130059716 5282940 2 16535963508007011319 5309563 4 17759806240094798611 613672 6 17685760724844321451 6287921 2 17550126078295288898 70634741 139 18048063812802602830 7399639 24 17910102852424161744 9709674 26 18341607122657492205 9981440 41 17339797093046090961 > 533.71 8.1 6.69 1.79 3.43 4.65 -0.36 -0.57 2.92 -5.13 -2.39 0.86 0.26 5.36 > 1130.434 > 296 > 2 5 10 $$$$