REMARK Name = BDB059002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.550 -0.929 -1.870 0.00 0.00 -0.293 N ATOM 2 C LIG 1 0.552 0.040 -1.841 0.00 0.00 +0.247 C ATOM 3 O LIG 1 0.494 0.979 -2.631 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.500 -0.097 -0.789 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.394 0.965 -0.599 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.410 0.877 0.357 0.00 0.00 -0.029 A ATOM 7 C LIG 1 -2.534 -0.305 1.101 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.654 -1.390 0.922 0.00 0.00 -0.013 A ATOM 9 C LIG 1 -0.611 -1.274 -0.023 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.350 -2.404 -0.300 0.00 0.00 +0.055 C ATOM 11 C LIG 1 1.696 -1.858 -0.759 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -1.859 -2.605 1.728 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -2.668 -3.676 1.282 0.00 0.00 -0.040 A ATOM 14 C LIG 1 -3.377 -3.631 -0.046 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -2.822 -4.809 2.099 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -2.188 -4.874 3.334 0.00 0.00 +0.124 A ATOM 17 F LIG 1 -2.346 -5.963 4.099 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -1.398 -3.829 3.788 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -1.235 -2.699 2.988 0.00 0.00 +0.011 A ENDBRANCH 8 12 BRANCH 1 20 ATOM 20 C LIG 1 2.683 -0.751 -2.773 0.00 0.00 +0.143 C BRANCH 20 25 ATOM 21 C LIG 1 4.992 1.814 -1.138 0.00 0.00 +0.124 A ATOM 22 C LIG 1 6.090 1.020 -0.794 0.00 0.00 +0.091 A ATOM 23 C LIG 1 6.091 -0.344 -1.095 0.00 0.00 +0.124 A ATOM 24 C LIG 1 4.987 -0.911 -1.740 0.00 0.00 +0.051 A ATOM 25 C LIG 1 3.880 -0.130 -2.093 0.00 0.00 -0.023 A ATOM 26 C LIG 1 3.896 1.235 -1.783 0.00 0.00 +0.051 A BRANCH 21 28 ATOM 27 C LIG 1 5.958 3.812 -0.272 0.00 0.00 +0.277 C ATOM 28 O LIG 1 4.864 3.156 -0.898 0.00 0.00 -0.495 OA ENDBRANCH 21 28 BRANCH 23 29 ATOM 29 O LIG 1 7.094 -1.232 -0.812 0.00 0.00 -0.495 OA ATOM 30 C LIG 1 8.266 -0.709 -0.200 0.00 0.00 +0.277 C ENDBRANCH 23 29 ENDBRANCH 20 25 ENDBRANCH 1 20 BRANCH 6 31 ATOM 31 C LIG 1 -3.391 2.007 0.548 0.00 0.00 +0.138 C BRANCH 31 32 ATOM 32 N LIG 1 -4.614 1.699 -0.159 0.00 0.00 -0.329 N ATOM 33 H LIG 1 -4.475 1.189 -1.022 0.00 0.00 +0.147 HD BRANCH 32 34 ATOM 34 C LIG 1 -5.776 2.395 -0.060 0.00 0.00 +0.090 C ATOM 35 N LIG 1 -6.776 2.239 -0.852 0.00 0.00 -0.289 NA ATOM 36 H LIG 1 -6.555 1.523 -1.544 0.00 0.00 +0.188 HD BRANCH 34 37 ATOM 37 C LIG 1 -5.921 3.377 1.040 0.00 0.00 +0.052 C ATOM 38 C LIG 1 -5.215 4.712 0.969 0.00 0.00 +0.011 C ATOM 39 C LIG 1 -6.706 4.654 0.838 0.00 0.00 +0.011 C ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 9