119357 -OEChem-04262414213D 73 76 0 1 0 0 0 0 0999 V2000 1.4735 2.0093 -0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8261 0.5788 -1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 0.8723 -1.6235 N 0 0 1 0 0 0 0 0 0 0 0 0 -5.3714 -0.5493 0.6993 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 0.0031 -1.2975 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 0.1778 -0.0907 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 -1.2076 -0.8386 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -1.9874 0.2146 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9558 0.1896 -1.1684 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1630 0.6994 -1.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2995 2.2183 -1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8074 2.3344 -1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2313 0.2749 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9879 2.8809 -2.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 0.3689 -0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9952 -1.9655 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9339 -0.1306 1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3269 0.5051 -1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2386 -2.8474 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7951 1.1172 1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8770 -4.3228 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3738 1.5852 3.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 0.8128 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 0.9107 0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 -1.2463 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 0.8523 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 -1.8654 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 1.7401 1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8673 0.0835 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1137 1.6156 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -3.2679 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2576 2.4883 2.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 2.4269 2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 -3.3347 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 -4.0204 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8295 -0.8583 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 0.3981 -3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0996 0.2339 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0985 2.5397 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5888 2.5455 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 2.6619 -0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 2.8008 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 -0.0378 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 1.3237 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8095 2.7124 -3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0629 3.9649 -2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 0.8682 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 -0.7003 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4272 -2.1859 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 -2.2516 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1376 0.0514 2.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5777 -0.8963 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 -0.0823 -2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 1.5430 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7635 -2.6583 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9519 -2.6450 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6181 0.9055 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2264 1.9498 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 -0.9705 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -4.9387 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3820 -4.5580 1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -4.6052 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9932 2.4752 2.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5780 1.8404 3.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0000 0.8091 3.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 1.7905 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1185 -1.7775 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1890 1.5839 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2395 -3.7871 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8656 3.1118 3.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3083 3.0065 2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 -3.8596 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2297 -5.1031 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 29 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 5 59 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 27 1 0 0 0 0 7 29 1 0 0 0 0 7 67 1 0 0 0 0 8 25 1 0 0 0 0 8 34 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 27 2 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 30 33 1 0 0 0 0 30 68 1 0 0 0 0 31 35 2 0 0 0 0 31 69 1 0 0 0 0 32 33 2 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 35 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 M END > 119357 > 1.2 > 1 104 98 46 218 241 81 76 71 215 60 67 35 191 261 139 136 159 233 186 65 193 268 174 148 187 23 242 45 196 220 247 175 30 14 29 161 169 77 103 151 236 205 184 90 10 162 260 32 131 25 264 48 52 137 126 234 237 68 210 262 73 223 100 64 13 248 278 200 239 79 254 7 147 112 158 107 105 172 15 129 94 50 243 74 150 27 227 128 145 224 197 87 267 114 252 163 276 259 62 97 258 18 9 179 166 51 171 88 185 37 19 144 80 170 85 235 201 263 4 271 17 20 99 190 217 24 274 168 28 2 142 270 6 119 124 209 66 58 132 59 177 277 256 42 134 143 152 121 109 106 275 34 55 164 82 250 61 21 245 246 219 72 12 165 208 69 135 188 195 111 127 95 240 180 189 49 216 160 204 183 173 89 53 96 110 8 122 31 54 178 3 92 273 231 16 91 86 130 156 280 207 108 141 63 93 226 198 140 251 266 84 43 22 118 238 11 101 120 146 5 228 253 154 249 279 269 78 26 116 138 38 214 47 115 232 182 176 255 117 113 44 272 230 41 199 212 102 155 83 33 133 125 192 123 225 202 153 221 40 265 213 167 211 222 203 181 149 56 229 194 57 36 206 257 75 157 39 70 244 > 37 1 -0.57 12 0.27 13 0.27 15 0.27 16 0.27 17 0.27 18 0.3 2 -0.57 23 0.69 24 0.12 25 0.43 26 0.09 27 0.12 28 -0.15 29 0.54 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.16 35 -0.15 4 -0.81 5 -0.73 59 0.37 6 -0.29 66 0.15 67 0.37 68 0.15 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.62 9 0.27 > 12.6 > 13 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 22 hydrophobe 1 3 cation 1 4 cation 1 5 donor 1 7 donor 1 8 acceptor 6 24 26 28 30 32 33 rings 6 3 9 10 11 12 14 rings 6 8 25 27 31 34 35 rings 7 6 7 24 25 26 27 29 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0001D23D00000001 > 113.5219 > 65.993 > 10169797 241 18188490164709584850 10190108 129 18341624685370128912 11115154 58 16486982787327923000 11135609 12 17749405728180260525 11443803 9 17315087778074684076 12596602 18 17846504759380224187 12730499 353 18412258442194042878 14904385 45 18059853913649965449 14950920 106 18202009807113364259 15361156 5 17822871852463787839 15406563 190 17386006122608655541 1577012 14 16056597690180400040 17913733 40 18342730849537879186 18608769 82 18334015016290190534 21033648 29 18261663809914225261 21781051 124 18260266348801634834 22122407 14 17844517821594307349 23559900 14 18188483554163669909 25269216 80 16299255435527311391 312425 54 18412272731381568379 3178227 256 18342453726212332970 32027 91 18119801417984799083 3882209 13 9363189775408734104 397830 11 18265889331747008937 4073 2 18187923932894168909 437795 51 18272372014356084670 484989 97 18409453553809543750 5104073 3 18263074418723419248 613672 6 17894899712248161805 > 678.66 21.31 4.39 2.52 12.2 4.9 0.84 -1.52 9.58 0.62 0.67 3.58 -2.56 4.73 > 1422.692 > 381.5 > 2 5 10 $$$$