REMARK Name = BDB050779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.623 -1.837 0.496 0.00 0.00 +0.220 A ATOM 2 N LIG 1 0.957 -0.935 -0.237 0.00 0.00 -0.214 NA ATOM 3 C LIG 1 -0.301 -1.234 -0.639 0.00 0.00 +0.082 A ATOM 4 C LIG 1 -0.968 -0.202 -1.459 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.356 0.060 -1.408 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -3.272 -0.641 -0.448 0.00 0.00 +0.080 C ATOM 7 N LIG 1 -3.257 -1.903 -0.164 0.00 0.00 -0.278 NA ATOM 8 C LIG 1 -2.275 -2.768 -0.800 0.00 0.00 +0.181 C ATOM 9 C LIG 1 -2.932 1.026 -2.256 0.00 0.00 +0.030 A ATOM 10 C LIG 1 -2.135 1.755 -3.133 0.00 0.00 +0.042 A ATOM 11 CL LIG 1 -2.852 2.936 -4.159 0.00 0.00 -0.084 Cl ATOM 12 C LIG 1 -0.766 1.535 -3.185 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -0.193 0.566 -2.358 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -0.895 -2.443 -0.343 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -0.135 -3.306 0.411 0.00 0.00 +0.122 A ATOM 16 N LIG 1 1.115 -3.032 0.830 0.00 0.00 -0.222 NA ENDROOT BRANCH 6 17 ATOM 17 C LIG 1 -4.276 0.192 0.261 0.00 0.00 +0.077 A ATOM 18 C LIG 1 -5.648 -0.001 0.072 0.00 0.00 +0.132 A ATOM 19 C LIG 1 -6.567 0.810 0.745 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -6.117 1.791 1.631 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -4.748 1.974 1.833 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -3.836 1.177 1.145 0.00 0.00 +0.136 A ATOM 23 F LIG 1 -2.526 1.377 1.350 0.00 0.00 -0.205 F BRANCH 18 24 ATOM 24 O LIG 1 -6.101 -0.902 -0.855 0.00 0.00 -0.494 OA ATOM 25 C LIG 1 -6.643 -2.055 -0.206 0.00 0.00 +0.277 C ENDBRANCH 18 24 ENDBRANCH 6 17 BRANCH 1 26 ATOM 26 N LIG 1 2.921 -1.606 0.942 0.00 0.00 -0.283 N ATOM 27 H LIG 1 3.226 -2.410 1.472 0.00 0.00 +0.155 HD BRANCH 26 32 ATOM 28 C LIG 1 5.990 0.428 1.368 0.00 0.00 +0.136 A ATOM 29 C LIG 1 5.582 1.695 0.942 0.00 0.00 +0.100 A ATOM 30 C LIG 1 4.266 1.859 0.494 0.00 0.00 +0.020 A ATOM 31 C LIG 1 3.373 0.778 0.488 0.00 0.00 +0.024 A ATOM 32 C LIG 1 3.758 -0.486 0.947 0.00 0.00 +0.037 A ATOM 33 C LIG 1 5.083 -0.641 1.384 0.00 0.00 +0.069 A BRANCH 28 35 ATOM 34 C LIG 1 8.090 -0.370 0.878 0.00 0.00 +0.277 C ATOM 35 O LIG 1 7.245 0.209 1.874 0.00 0.00 -0.494 OA ENDBRANCH 28 35 BRANCH 29 36 ATOM 36 C LIG 1 6.524 2.841 0.931 0.00 0.00 +0.340 C ATOM 37 O LIG 1 7.739 2.806 0.892 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 5.877 4.023 0.965 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 6.604 4.681 0.979 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 26 32 ENDBRANCH 1 26 TORSDOF 7