REMARK Name = BDB012020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.015 -0.346 0.805 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.172 -0.013 -0.683 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.293 -0.739 -1.566 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.964 1.109 -0.960 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.354 2.429 -0.838 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.830 2.661 -0.076 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.416 3.942 -0.053 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.864 5.001 -0.764 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.293 4.798 -1.497 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.404 1.663 0.767 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.772 1.413 0.927 0.00 0.00 +0.251 C ATOM 12 O LIG 1 3.242 0.750 1.850 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -0.894 3.534 -1.529 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.453 0.886 1.566 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.728 1.888 -0.105 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.494 1.668 -1.469 0.00 0.00 +0.014 A ATOM 17 C LIG 1 4.413 2.129 -2.414 0.00 0.00 +0.021 A ATOM 18 C LIG 1 5.571 2.785 -1.994 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 6.696 3.361 -3.161 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 5.827 2.974 -0.635 0.00 0.00 +0.021 A ATOM 21 C LIG 1 4.908 2.518 0.313 0.00 0.00 +0.014 A ENDBRANCH 11 15 BRANCH 1 23 ATOM 22 C LIG 1 1.040 -2.193 2.081 0.00 0.00 +0.230 C ATOM 23 N LIG 1 0.907 -1.474 0.918 0.00 0.00 -0.301 N ATOM 24 H LIG 1 1.450 -1.704 0.091 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 0.404 -1.894 3.092 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 2.080 -3.344 2.035 0.00 0.00 +0.137 C ATOM 27 C LIG 1 1.887 -4.268 0.832 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 0.977 -4.973 3.531 0.00 0.00 +0.101 C ATOM 29 N LIG 1 2.111 -4.077 3.326 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 2.082 -3.365 4.064 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 4 31 ATOM 31 C LIG 1 -2.002 0.869 -1.974 0.00 0.00 +0.149 C BRANCH 31 32 ATOM 32 C LIG 1 -2.953 -0.269 -1.588 0.00 0.00 -0.019 A ATOM 33 C LIG 1 -3.790 -0.140 -0.426 0.00 0.00 -0.013 A ATOM 34 C LIG 1 -4.628 -1.221 -0.060 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -5.451 -1.137 1.075 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -5.474 0.012 1.861 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -4.669 1.089 1.522 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -4.641 -2.385 -0.832 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -3.853 -2.495 -1.974 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -3.844 1.014 0.397 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -3.011 -1.449 -2.371 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -2.224 -1.623 -3.643 0.00 0.00 +0.044 C ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 6