REMARK Name = BDB037319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.170 -1.185 1.966 0.00 0.00 +0.086 A ATOM 2 C LIG 1 1.154 -1.177 1.473 0.00 0.00 +0.027 A ATOM 3 C LIG 1 2.337 -0.361 1.842 0.00 0.00 +0.083 C ATOM 4 C LIG 1 3.475 -0.539 0.813 0.00 0.00 +0.172 C ATOM 5 C LIG 1 3.564 -1.962 0.201 0.00 0.00 +0.242 C ATOM 6 N LIG 1 2.379 -2.687 -0.025 0.00 0.00 -0.254 N ATOM 7 O LIG 1 4.655 -2.367 -0.220 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 1.202 -2.187 0.539 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -0.123 -2.567 0.336 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -0.892 -2.159 1.385 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 2.727 -0.769 3.259 0.00 0.00 -0.037 A ATOM 12 C LIG 1 3.025 -2.095 3.627 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.386 -2.408 4.940 0.00 0.00 +0.038 A ATOM 14 C LIG 1 3.462 -1.398 5.891 0.00 0.00 +0.123 A ATOM 15 F LIG 1 3.805 -1.702 7.149 0.00 0.00 -0.205 F ATOM 16 C LIG 1 3.188 -0.079 5.554 0.00 0.00 +0.038 A ATOM 17 C LIG 1 2.826 0.235 4.242 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -0.763 -3.111 -0.813 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.179 -3.009 -2.084 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.843 -3.523 -3.201 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.095 -4.119 -3.059 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.696 -4.189 -1.804 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.039 -3.679 -0.683 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 3.412 0.405 -0.318 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.692 0.040 -1.220 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.618 1.752 -0.099 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.739 2.231 1.022 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.725 2.623 -1.304 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.355 3.867 -1.166 0.00 0.00 +0.025 A ATOM 30 C LIG 1 4.486 4.735 -2.263 0.00 0.00 +0.056 A ATOM 31 C LIG 1 3.950 4.348 -3.500 0.00 0.00 +0.012 A ATOM 32 C LIG 1 3.309 3.115 -3.640 0.00 0.00 +0.001 A ATOM 33 C LIG 1 3.191 2.256 -2.545 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 5.162 6.075 -2.101 0.00 0.00 +0.417 C ATOM 35 F LIG 1 5.793 6.494 -3.236 0.00 0.00 -0.166 F ATOM 36 F LIG 1 4.282 7.062 -1.776 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.114 6.080 -1.126 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 2.527 -4.061 -0.522 0.00 0.00 +0.112 C ATOM 39 C LIG 1 2.977 -5.021 0.575 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 -0.768 -0.309 3.031 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 -2.579 0.827 1.848 0.00 0.00 +0.241 C ATOM 42 N LIG 1 -2.176 -0.130 2.750 0.00 0.00 -0.306 N ATOM 43 H LIG 1 -2.716 -0.986 2.763 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 -1.876 1.747 1.449 0.00 0.00 -0.271 OA BRANCH 41 47 ATOM 45 C LIG 1 -6.386 0.132 1.844 0.00 0.00 +0.035 C ATOM 46 C LIG 1 -4.958 0.416 2.180 0.00 0.00 -0.020 C ATOM 47 C LIG 1 -3.949 0.590 1.301 0.00 0.00 +0.024 C BRANCH 47 48 ATOM 48 C LIG 1 -4.025 0.619 -0.207 0.00 0.00 +0.124 C BRANCH 48 49 ATOM 49 N LIG 1 -5.119 1.439 -0.759 0.00 0.00 -0.294 NA ATOM 50 C LIG 1 -4.903 2.890 -0.546 0.00 0.00 +0.113 C ATOM 51 C LIG 1 -4.353 3.620 -1.782 0.00 0.00 +0.175 C ATOM 52 O LIG 1 -5.200 3.501 -2.936 0.00 0.00 -0.377 OA ATOM 53 C LIG 1 -5.995 2.307 -2.930 0.00 0.00 +0.175 C ATOM 54 C LIG 1 -5.306 1.146 -2.196 0.00 0.00 +0.113 C ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 41 47 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11