REMARK Name = BDB033127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.560 -1.396 -0.271 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -2.152 -0.639 0.492 0.00 0.00 +0.248 C ATOM 3 N LIG 1 -1.696 -0.352 1.756 0.00 0.00 -0.311 N ATOM 4 H LIG 1 -2.255 0.284 2.321 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -3.423 0.025 0.055 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -4.162 0.927 0.836 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -5.337 1.501 0.339 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -5.787 1.179 -0.943 0.00 0.00 +0.016 A ATOM 9 C LIG 1 -5.076 0.274 -1.741 0.00 0.00 +0.056 A ATOM 10 C LIG 1 -3.893 -0.290 -1.234 0.00 0.00 +0.029 A BRANCH 9 11 ATOM 11 C LIG 1 -5.542 -0.065 -3.137 0.00 0.00 +0.417 C ATOM 12 F LIG 1 -4.891 0.658 -4.088 0.00 0.00 -0.166 F ATOM 13 F LIG 1 -5.352 -1.373 -3.459 0.00 0.00 -0.166 F ATOM 14 F LIG 1 -6.870 0.176 -3.329 0.00 0.00 -0.166 F ENDBRANCH 9 11 BRANCH 6 15 ATOM 15 O LIG 1 -3.752 1.271 2.099 0.00 0.00 -0.506 OA ATOM 16 H LIG 1 -4.398 1.889 2.485 0.00 0.00 +0.292 HD ENDBRANCH 6 15 ENDBRANCH 2 5 BRANCH 3 17 ATOM 17 C LIG 1 -0.507 -0.945 2.335 0.00 0.00 +0.110 C BRANCH 17 18 ATOM 18 C LIG 1 0.696 0.007 2.271 0.00 0.00 +0.032 C ATOM 19 C LIG 1 1.347 0.029 0.893 0.00 0.00 +0.113 C ATOM 20 N LIG 1 2.304 -1.048 0.956 0.00 0.00 -0.297 N ATOM 21 C LIG 1 2.682 -1.333 2.255 0.00 0.00 +0.216 C ATOM 22 O LIG 1 3.564 -2.095 2.615 0.00 0.00 -0.276 OA ATOM 23 C LIG 1 1.838 -0.483 3.173 0.00 0.00 +0.102 C BRANCH 20 24 ATOM 24 C LIG 1 3.007 -1.534 -0.215 0.00 0.00 +0.143 C BRANCH 24 25 ATOM 25 C LIG 1 3.982 -0.519 -0.759 0.00 0.00 -0.027 A ATOM 26 C LIG 1 5.196 -0.280 -0.100 0.00 0.00 +0.043 A ATOM 27 C LIG 1 6.081 0.670 -0.598 0.00 0.00 +0.124 A ATOM 28 F LIG 1 7.239 0.893 0.037 0.00 0.00 -0.205 F ATOM 29 C LIG 1 5.781 1.397 -1.745 0.00 0.00 +0.038 A ATOM 30 C LIG 1 4.575 1.171 -2.406 0.00 0.00 +0.003 A ATOM 31 C LIG 1 3.678 0.219 -1.914 0.00 0.00 +0.005 A ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 7