3084336 -OEChem-05042421113D 54 54 0 0 0 0 0 0 0999 V2000 3.3617 -2.0473 0.7623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0531 3.8097 -1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 3.7080 1.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9286 -0.9047 -1.2134 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8985 -1.5381 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 -2.1909 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 -0.9138 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 -2.7906 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0879 -0.1949 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 -3.4327 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 -4.1271 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8601 -1.2122 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 0.9055 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2442 -3.2036 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 -2.0130 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4979 0.3627 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4831 1.2543 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 2.1274 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 1.1974 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 2.9555 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 2.0257 1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 2.9047 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 3.3182 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -0.7741 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 -2.2985 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 -2.9768 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 -1.4422 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4383 -1.6899 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5221 -0.1901 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -3.5432 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 -1.9958 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7829 0.2607 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 -4.1823 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 -2.6730 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 -4.9741 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -4.5444 0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7351 -0.7357 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2214 -2.0422 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2557 -1.6242 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3504 1.4895 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 1.5937 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9437 0.5068 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 -3.7598 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 -2.8713 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 -0.9678 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9029 0.8369 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3454 0.1884 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 2.1691 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 0.5196 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2299 1.9760 2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 3.5342 2.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 4.1050 -2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 2.4402 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 3.0679 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 22 1 0 0 0 0 3 51 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 19 21 2 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > 3084336 > 1.2 > 1 140 112 212 124 60 99 19 187 8 4 172 6 229 83 52 209 27 228 126 21 202 100 98 62 129 71 40 84 58 72 82 235 80 163 79 216 161 192 74 15 168 117 222 22 166 220 65 130 103 120 33 116 46 69 3 49 193 211 225 111 214 91 195 101 157 70 50 213 184 135 198 7 162 48 94 201 9 17 32 105 139 102 200 18 47 57 215 125 75 171 134 51 2 34 197 217 224 190 23 12 152 14 39 203 44 185 236 106 29 158 108 38 179 142 231 41 118 136 151 64 170 77 55 11 61 178 145 24 86 204 104 45 191 155 144 206 37 210 76 25 10 121 147 186 16 167 54 114 36 73 221 233 131 66 159 218 174 177 194 208 31 93 85 132 87 13 68 127 223 59 5 196 180 199 169 26 96 138 182 226 150 109 160 164 78 30 189 181 148 173 35 143 141 183 110 115 56 67 63 92 133 88 128 43 207 81 89 20 188 137 28 234 154 90 123 156 205 107 95 42 230 113 227 53 149 219 146 122 232 175 153 176 119 97 165 > 19 1 -0.57 14 0.06 15 0.57 16 0.44 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 0.28 3 -0.53 4 -0.73 45 0.37 48 0.15 49 0.15 50 0.15 51 0.45 > 12 > 6 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 9 12 13 hydrophobe 6 17 18 19 20 21 22 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 002F103000000001 > 42.7965 > 30.446 > 10764073 3 17913750977014865744 12100795 323 17758396662166764317 12156800 1 17540222399354735202 12769317 202 18408602565357052103 13122387 1 18410863152604616531 13402501 40 18335419075611783775 15003188 8 18195232541323806912 151778 21 17975997649750101713 15210252 30 18188505639217678620 17093844 170 18410009974584142664 17921350 177 17605811811167599989 20567600 299 18343299297070700587 20621476 13 18409731793936986311 20775530 9 18266747870139589897 21344244 78 17973702719538487419 21860390 5 18343590645966644607 238918 7 18194372628836720049 3014063 31 18265052440415919439 54672768 99 18120660389857502797 > 450.74 8.38 6.3 1.47 15.23 0.16 0.22 2.46 -1.51 -3.53 -0.2 -0.4 -1.06 1.09 > 889.825 > 269.8 > 2 5 10 $$$$