REMARK Name = BDB006997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.043 -0.162 0.451 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.568 -0.199 -0.841 0.00 0.00 -0.269 N ATOM 3 C LIG 1 1.879 -0.577 -1.186 0.00 0.00 +0.043 A ATOM 4 C LIG 1 2.063 -0.486 -2.560 0.00 0.00 -0.001 A ATOM 5 C LIG 1 3.289 -0.819 -3.088 0.00 0.00 +0.117 A ATOM 6 N LIG 1 4.322 -1.231 -2.322 0.00 0.00 -0.259 NA ATOM 7 C LIG 1 4.122 -1.314 -0.975 0.00 0.00 +0.047 A ATOM 8 C LIG 1 0.827 -0.003 -3.267 0.00 0.00 +0.009 C ATOM 9 C LIG 1 0.316 -1.034 -4.279 0.00 0.00 +0.017 C ATOM 10 C LIG 1 1.069 1.346 -3.952 0.00 0.00 +0.017 C ATOM 11 C LIG 1 2.911 -0.991 -0.365 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -0.159 0.147 -2.079 0.00 0.00 +0.124 C ATOM 13 O LIG 1 0.687 -0.462 1.457 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -1.436 0.285 0.515 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 -1.396 -0.724 4.795 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -2.604 -1.062 3.914 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -3.736 -0.151 4.211 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 -4.582 -0.558 3.821 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -3.512 1.173 3.590 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -3.185 1.131 2.064 0.00 0.00 +0.088 C ATOM 21 N LIG 1 -2.002 0.256 1.867 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -2.223 -1.092 2.406 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 -4.500 0.783 1.286 0.00 0.00 +0.128 C BRANCH 23 24 ATOM 24 N LIG 1 -4.425 0.771 -0.177 0.00 0.00 -0.296 N ATOM 25 C LIG 1 -4.083 1.930 -0.862 0.00 0.00 +0.241 C ATOM 26 O LIG 1 -3.921 3.014 -0.303 0.00 0.00 -0.273 OA ATOM 27 C LIG 1 -3.921 1.794 -2.385 0.00 0.00 +0.255 C ATOM 28 O LIG 1 -3.845 0.472 -2.906 0.00 0.00 -0.369 OA ATOM 29 C LIG 1 -4.924 -0.302 -2.382 0.00 0.00 +0.179 C ATOM 30 C LIG 1 -4.737 -0.476 -0.877 0.00 0.00 +0.136 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 31 ATOM 31 C LIG 1 5.301 -1.752 -0.135 0.00 0.00 +0.093 C BRANCH 31 32 ATOM 32 C LIG 1 6.013 -0.606 0.540 0.00 0.00 -0.006 A ATOM 33 C LIG 1 5.876 -0.392 1.916 0.00 0.00 +0.130 A ATOM 34 F LIG 1 5.119 -1.222 2.647 0.00 0.00 -0.205 F ATOM 35 C LIG 1 6.512 0.667 2.552 0.00 0.00 +0.077 A ATOM 36 C LIG 1 7.297 1.528 1.798 0.00 0.00 +0.126 A ATOM 37 F LIG 1 7.916 2.553 2.399 0.00 0.00 -0.205 F ATOM 38 C LIG 1 7.452 1.346 0.427 0.00 0.00 +0.039 A ATOM 39 C LIG 1 6.809 0.280 -0.204 0.00 0.00 +0.009 A ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 6