REMARK Name = BDB027280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.817 0.976 -0.430 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -2.089 0.899 -1.028 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.956 2.008 -0.948 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.571 3.153 -0.254 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.376 3.222 0.371 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.545 2.153 0.271 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.428 4.349 -0.123 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.370 5.144 1.039 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -4.174 6.274 1.176 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -4.099 7.003 2.298 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.046 6.641 0.163 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -5.820 7.727 0.294 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.123 5.886 -1.001 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.318 4.750 -1.142 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 2.293 -0.167 0.746 0.00 0.00 +0.059 C ATOM 16 C LIG 1 0.776 -0.530 0.701 0.00 0.00 +0.129 C ATOM 17 N LIG 1 0.076 -0.086 -0.514 0.00 0.00 -0.327 N ATOM 18 C LIG 1 0.783 -0.273 -1.778 0.00 0.00 +0.105 C ATOM 19 C LIG 1 2.135 0.426 -1.794 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.721 0.755 -0.422 0.00 0.00 +0.027 C BRANCH 15 21 ATOM 21 N LIG 1 2.565 0.645 1.980 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 3.583 0.769 2.020 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 2.345 0.088 2.805 0.00 0.00 +0.119 HD ENDBRANCH 15 21 BRANCH 15 24 ATOM 24 C LIG 1 3.182 -1.465 0.878 0.00 0.00 +0.136 C ATOM 25 C LIG 1 3.141 -2.406 -0.324 0.00 0.00 +0.040 C BRANCH 24 26 ATOM 26 O LIG 1 4.545 -1.045 1.109 0.00 0.00 -0.375 OA BRANCH 26 28 ATOM 27 C LIG 1 6.710 -1.410 2.036 0.00 0.00 +0.034 C ATOM 28 C LIG 1 5.347 -2.020 1.771 0.00 0.00 +0.157 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 15 24 ENDBRANCH 1 17 BRANCH 2 29 ATOM 29 C LIG 1 -2.583 -0.348 -1.732 0.00 0.00 +0.161 C BRANCH 29 30 ATOM 30 N LIG 1 -2.507 -1.547 -0.913 0.00 0.00 -0.310 N ATOM 31 C LIG 1 -1.958 -2.742 -1.294 0.00 0.00 +0.166 A ATOM 32 C LIG 1 -2.094 -3.562 -0.185 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -1.570 -4.861 -0.294 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -1.003 -5.234 -1.463 0.00 0.00 -0.219 NA ATOM 35 C LIG 1 -0.950 -4.330 -2.466 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -2.756 -2.908 0.835 0.00 0.00 -0.231 NA ATOM 37 N LIG 1 -1.398 -3.059 -2.475 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -2.990 -1.702 0.361 0.00 0.00 +0.202 A BRANCH 33 39 ATOM 39 N LIG 1 -1.623 -5.791 0.738 0.00 0.00 -0.341 N ATOM 40 H LIG 1 -1.572 -6.739 0.391 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -2.342 -5.580 1.422 0.00 0.00 +0.144 HD ENDBRANCH 33 39 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9