REMARK Name = BDB005715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.367 0.362 -1.014 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.502 -0.387 -0.754 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -2.470 0.579 -0.477 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -3.759 0.214 -0.086 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -3.998 -1.144 0.007 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -3.077 -2.089 -0.292 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -1.986 1.846 -0.658 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.825 -1.747 -0.699 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -0.732 1.695 -0.999 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.317 -1.667 0.436 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -6.262 -0.862 0.952 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -6.245 0.119 1.159 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -7.312 -1.641 1.254 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -8.353 -1.257 1.762 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -7.018 -2.930 0.900 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.690 -2.905 0.371 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.965 -2.858 -1.064 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.537 -3.795 -0.114 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.280 -4.852 -0.502 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.840 -5.991 0.653 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.639 -4.956 -1.836 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.232 -4.088 -2.793 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.576 -3.079 -2.386 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 0.147 2.682 -1.320 0.00 0.00 -0.293 N ATOM 25 C LIG 1 0.606 3.575 -0.192 0.00 0.00 +0.142 C ATOM 26 C LIG 1 0.609 4.985 -0.800 0.00 0.00 +0.029 C ATOM 27 C LIG 1 -0.507 4.925 -1.822 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -0.306 3.548 -2.432 0.00 0.00 +0.108 C BRANCH 25 29 ATOM 29 C LIG 1 -0.213 3.534 1.115 0.00 0.00 +0.361 C ATOM 30 F LIG 1 0.274 4.469 1.979 0.00 0.00 -0.207 F ATOM 31 F LIG 1 -0.035 2.338 1.742 0.00 0.00 -0.207 F ENDBRANCH 25 29 ENDBRANCH 9 24 BRANCH 1 32 ATOM 32 C LIG 1 0.989 -0.101 -1.256 0.00 0.00 +0.128 C BRANCH 32 37 ATOM 33 C LIG 1 4.896 -0.948 3.033 0.00 0.00 +0.007 C ATOM 34 C LIG 1 3.940 -1.100 1.851 0.00 0.00 -0.014 C ATOM 35 C LIG 1 4.348 -0.171 0.702 0.00 0.00 +0.003 C ATOM 36 C LIG 1 3.376 -0.264 -0.472 0.00 0.00 +0.005 C ATOM 37 C LIG 1 1.927 0.016 -0.040 0.00 0.00 +0.009 C ATOM 38 C LIG 1 1.527 -0.925 1.106 0.00 0.00 +0.005 C ATOM 39 C LIG 1 2.495 -0.827 2.284 0.00 0.00 +0.003 C ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 6