REMARK Name = BDB054096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.994 0.002 -0.615 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.937 0.817 -0.263 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.025 1.405 0.555 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.936 -0.791 -1.554 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.351 0.736 -0.947 0.00 0.00 +0.087 C ATOM 6 C LIG 1 1.199 -0.479 -0.475 0.00 0.00 +0.106 C ATOM 7 N LIG 1 2.117 -0.247 0.669 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 1.726 0.929 1.444 0.00 0.00 +0.084 C ATOM 9 C LIG 1 1.687 2.225 0.631 0.00 0.00 +0.017 C ATOM 10 C LIG 1 1.135 2.039 -0.785 0.00 0.00 +0.025 C BRANCH 7 11 ATOM 11 C LIG 1 3.525 -0.241 0.226 0.00 0.00 +0.089 C BRANCH 11 12 ATOM 12 C LIG 1 4.548 -0.221 1.376 0.00 0.00 +0.050 C BRANCH 12 13 ATOM 13 C LIG 1 5.962 -0.367 0.864 0.00 0.00 -0.046 A ATOM 14 C LIG 1 6.707 0.763 0.504 0.00 0.00 +0.004 A ATOM 15 C LIG 1 8.008 0.626 0.013 0.00 0.00 +0.012 A ATOM 16 C LIG 1 8.588 -0.643 -0.127 0.00 0.00 +0.055 A ATOM 17 C LIG 1 7.834 -1.774 0.221 0.00 0.00 +0.012 A ATOM 18 C LIG 1 6.534 -1.636 0.713 0.00 0.00 +0.004 A BRANCH 16 19 ATOM 19 C LIG 1 9.986 -0.783 -0.677 0.00 0.00 +0.417 C ATOM 20 F LIG 1 10.024 -0.661 -2.033 0.00 0.00 -0.166 F ATOM 21 F LIG 1 10.562 -1.985 -0.394 0.00 0.00 -0.166 F ATOM 22 F LIG 1 10.841 0.161 -0.193 0.00 0.00 -0.166 F ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 1 23 ATOM 23 C LIG 1 -3.249 0.148 0.279 0.00 0.00 +0.164 C BRANCH 23 25 ATOM 24 C LIG 1 -4.968 1.145 -1.206 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -4.399 0.038 -0.611 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -4.526 -0.827 -1.130 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -4.701 2.296 -0.869 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -5.905 0.797 -2.388 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -6.819 1.963 -2.752 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -7.636 -0.413 -1.119 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -6.617 -0.487 -2.162 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -7.072 -0.758 -3.035 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 23 25 BRANCH 23 33 ATOM 33 C LIG 1 -3.300 -0.883 1.448 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -4.580 -0.644 2.280 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -2.092 -0.696 2.388 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -3.309 -2.341 0.952 0.00 0.00 +0.013 C ENDBRANCH 23 33 ENDBRANCH 1 23 TORSDOF 10