REMARK Name = BDB042920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.443 0.141 -0.156 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.145 -0.552 0.021 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.099 0.539 0.220 0.00 0.00 +0.013 C ATOM 4 C LIG 1 1.159 0.179 1.054 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.955 0.950 0.077 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.917 0.718 -0.949 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -0.876 1.779 0.642 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.200 1.599 -0.091 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.590 -0.860 0.492 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.373 -0.254 0.839 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -3.036 -0.085 2.139 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -3.920 -0.550 3.035 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -5.071 -1.186 2.750 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.408 -1.355 1.450 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -5.002 -1.131 -0.792 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.601 1.112 -1.599 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -4.939 -0.119 -1.718 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -4.225 -0.403 -2.889 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -4.118 0.555 -3.899 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -4.740 1.789 -3.744 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -4.630 2.715 -4.707 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.481 2.077 -2.607 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -7.662 0.914 -0.222 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -6.405 1.494 -0.426 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -5.926 2.369 0.295 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -8.310 -0.031 -1.157 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -9.344 0.681 -2.032 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.919 -1.244 -0.451 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -8.017 0.813 2.240 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -8.439 1.426 0.913 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 3.281 0.403 -0.282 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 4.383 1.115 0.569 0.00 0.00 -0.000 C ATOM 33 C LIG 1 4.396 2.632 0.326 0.00 0.00 +0.009 C ATOM 34 C LIG 1 4.281 0.847 2.075 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.423 -1.148 -0.298 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 4.731 -1.665 -0.928 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.739 -2.143 0.129 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 7.037 -2.532 -0.469 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 6.935 -3.865 -1.082 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 8.106 -2.545 0.571 0.00 0.00 +0.118 C BRANCH 40 41 ATOM 41 C LIG 1 8.762 -1.163 0.868 0.00 0.00 +0.157 C BRANCH 41 42 ATOM 42 O LIG 1 7.842 -0.352 1.615 0.00 0.00 -0.376 OA ATOM 43 C LIG 1 8.376 0.891 2.045 0.00 0.00 +0.194 C ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 9.273 -0.494 -0.427 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 O LIG 1 8.211 -0.116 -1.302 0.00 0.00 -0.392 OA ATOM 46 H LIG 1 7.613 -0.894 -1.320 0.00 0.00 +0.210 HD ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 17