REMARK Name = BDB050113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.005 -5.100 -2.534 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -0.859 -5.112 -1.034 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -1.686 -4.266 -0.308 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -2.896 -3.637 -0.862 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -3.298 -2.342 -0.099 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -3.446 -2.623 1.358 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -4.089 -3.410 1.460 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -2.117 -3.048 1.863 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.114 -1.873 1.759 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.228 -1.050 0.486 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.287 -1.237 -0.335 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -1.609 -4.329 1.152 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -0.024 -5.839 -0.495 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 -0.122 -0.102 0.224 0.00 0.00 -0.021 A ATOM 15 C LIG 1 0.560 -0.122 -0.997 0.00 0.00 +0.008 A ATOM 16 C LIG 1 1.587 0.791 -1.256 0.00 0.00 +0.004 A ATOM 17 C LIG 1 1.969 1.732 -0.292 0.00 0.00 -0.047 A ATOM 18 C LIG 1 1.315 1.732 0.943 0.00 0.00 +0.004 A ATOM 19 C LIG 1 0.282 0.822 1.198 0.00 0.00 +0.008 A BRANCH 17 20 ATOM 20 C LIG 1 3.042 2.747 -0.604 0.00 0.00 +0.038 C BRANCH 20 21 ATOM 21 C LIG 1 4.440 2.148 -0.761 0.00 0.00 +0.046 C BRANCH 21 22 ATOM 22 C LIG 1 5.111 1.832 0.573 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 O LIG 1 6.429 1.362 0.273 0.00 0.00 -0.486 OA BRANCH 23 24 ATOM 24 C LIG 1 7.346 1.339 1.289 0.00 0.00 +0.194 A ATOM 25 C LIG 1 8.674 1.159 0.888 0.00 0.00 +0.203 A ATOM 26 F LIG 1 8.969 1.032 -0.413 0.00 0.00 -0.199 F ATOM 27 C LIG 1 9.707 1.125 1.823 0.00 0.00 +0.162 A ATOM 28 F LIG 1 10.977 0.965 1.421 0.00 0.00 -0.202 F ATOM 29 C LIG 1 9.439 1.263 3.181 0.00 0.00 +0.044 A ATOM 30 C LIG 1 8.119 1.430 3.600 0.00 0.00 +0.045 A ATOM 31 C LIG 1 7.085 1.463 2.659 0.00 0.00 +0.168 A ATOM 32 F LIG 1 5.828 1.610 3.117 0.00 0.00 -0.202 F ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 33 ATOM 33 C LIG 1 -2.515 -0.488 -1.605 0.00 0.00 +0.245 C ATOM 34 N LIG 1 -2.755 0.880 -1.564 0.00 0.00 -0.290 N ATOM 35 O LIG 1 -2.494 -1.137 -2.653 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.845 1.585 -2.831 0.00 0.00 +0.077 C ATOM 37 C LIG 1 -2.016 2.813 -3.119 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -1.718 1.536 -3.835 0.00 0.00 +0.024 C ENDBRANCH 34 36 BRANCH 34 39 ATOM 39 C LIG 1 -3.111 1.653 -0.358 0.00 0.00 +0.145 C BRANCH 39 40 ATOM 40 C LIG 1 -4.602 1.686 -0.068 0.00 0.00 -0.010 A ATOM 41 C LIG 1 -5.484 2.660 -0.589 0.00 0.00 +0.064 A ATOM 42 CL LIG 1 -4.882 3.973 -1.551 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -6.859 2.594 -0.294 0.00 0.00 +0.060 A ATOM 44 CL LIG 1 -8.005 3.740 -0.908 0.00 0.00 -0.082 Cl ATOM 45 C LIG 1 -7.361 1.586 0.532 0.00 0.00 +0.021 A ATOM 46 C LIG 1 -6.496 0.642 1.079 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -5.134 0.695 0.781 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 11 33 TORSDOF 10