REMARK Name = BDB062661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.069 0.952 -1.008 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.118 -0.042 -1.730 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.056 -0.247 -0.692 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.206 -0.188 0.642 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.760 0.915 0.457 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.326 1.800 0.721 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.237 0.264 -3.181 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -0.674 -0.782 -4.013 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -0.743 -2.028 -3.524 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -1.024 -0.562 -5.347 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -1.574 -1.863 -6.335 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.931 0.715 -5.891 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -0.479 1.764 -5.097 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.132 1.542 -3.758 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -1.741 -1.640 -0.762 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -0.993 -2.835 -0.751 0.00 0.00 +0.129 A ATOM 17 F LIG 1 0.345 -2.803 -0.683 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -1.584 -4.097 -0.791 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -2.964 -4.201 -0.832 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -3.709 -5.750 -0.867 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -3.746 -3.053 -0.827 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.140 -1.793 -0.786 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.297 0.520 -0.120 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.776 0.717 0.737 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.550 0.596 -1.276 0.00 0.00 +0.235 C ATOM 26 O LIG 1 2.972 0.465 -2.422 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 5.197 0.306 1.346 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.659 0.204 0.044 0.00 0.00 +0.076 A ATOM 29 C LIG 1 5.478 -0.204 -1.011 0.00 0.00 +0.028 A ATOM 30 C LIG 1 6.817 -0.528 -0.780 0.00 0.00 +0.017 A ATOM 31 C LIG 1 7.349 -0.436 0.508 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.539 -0.018 1.571 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 4.883 1.090 3.577 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.322 0.726 2.321 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 8.770 -0.804 0.707 0.00 0.00 +0.337 C ATOM 36 O LIG 1 9.483 -1.384 -0.091 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 9.242 -0.410 1.906 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 10.178 -0.707 1.891 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -2.069 0.978 -0.699 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 N LIG 1 -2.949 1.129 -1.869 0.00 0.00 -0.311 NA ATOM 41 H LIG 1 -2.402 1.266 -2.714 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.877 2.257 -1.740 0.00 0.00 +0.116 C BRANCH 42 43 ATOM 43 C LIG 1 -5.028 1.971 -0.806 0.00 0.00 -0.034 A ATOM 44 C LIG 1 -6.012 1.038 -1.167 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -7.072 0.756 -0.305 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -7.159 1.402 0.926 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -6.189 2.330 1.295 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -5.128 2.615 0.434 0.00 0.00 +0.005 A ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 49 ATOM 49 C LIG 1 -1.026 -0.037 1.947 0.00 0.00 +0.025 C BRANCH 49 50 ATOM 50 C LIG 1 -0.333 -0.456 3.277 0.00 0.00 -0.036 C ATOM 51 C LIG 1 -1.299 -0.132 4.436 0.00 0.00 +0.010 C ATOM 52 C LIG 1 0.979 0.300 3.518 0.00 0.00 +0.010 C ATOM 53 C LIG 1 -0.054 -1.970 3.293 0.00 0.00 +0.010 C ENDBRANCH 49 50 ENDBRANCH 4 49 TORSDOF 13