REMARK Name = BDB030855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.742 0.629 -0.201 0.00 0.00 +0.046 A ATOM 2 C LIG 1 3.331 -0.233 0.845 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.999 -0.713 0.792 0.00 0.00 +0.059 A ATOM 4 C LIG 1 1.093 -0.386 -0.213 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.133 -1.067 0.066 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.043 -1.756 1.248 0.00 0.00 +0.093 A ATOM 7 C LIG 1 1.522 0.474 -1.234 0.00 0.00 +0.012 A ATOM 8 N LIG 1 1.330 -1.551 1.666 0.00 0.00 -0.359 N ATOM 9 H LIG 1 1.756 -1.937 2.506 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 2.833 0.967 -1.213 0.00 0.00 +0.025 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -1.384 -1.034 -0.671 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -1.976 -2.159 -1.198 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -3.156 -1.921 -1.863 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -3.709 -0.703 -2.007 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -3.071 0.322 -1.441 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -1.900 0.208 -0.810 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 -1.424 -3.530 -1.089 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -0.106 -3.625 -1.418 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.548 -4.062 0.158 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -2.055 -4.419 -1.914 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -3.542 1.618 -1.583 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -2.768 2.157 -1.199 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -4.782 1.959 -0.863 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -4.726 1.696 0.663 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -5.145 0.348 1.064 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -5.111 0.274 2.080 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -6.501 0.074 0.597 0.00 0.00 +0.081 C ATOM 28 C LIG 1 -6.590 0.116 -0.925 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -6.060 1.421 -1.521 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 32 ATOM 30 C LIG 1 7.086 2.292 -0.782 0.00 0.00 +0.109 C ATOM 31 C LIG 1 5.652 1.986 -1.139 0.00 0.00 +0.214 C ATOM 32 N LIG 1 5.063 1.140 -0.209 0.00 0.00 -0.285 N ATOM 33 H LIG 1 5.672 0.861 0.540 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 5.146 2.457 -2.149 0.00 0.00 -0.276 OA ENDBRANCH 1 32 BRANCH 2 35 ATOM 35 P LIG 1 4.286 -0.788 2.224 0.00 0.00 +0.114 P ATOM 36 O LIG 1 3.553 -1.702 3.184 0.00 0.00 -0.317 OA ATOM 37 C LIG 1 5.766 -1.637 1.660 0.00 0.00 +0.086 C ATOM 38 C LIG 1 4.915 0.615 3.156 0.00 0.00 +0.086 C ENDBRANCH 2 35 TORSDOF 6