REMARK Name = BDB061124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.286 0.698 -0.380 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -1.978 1.929 -0.268 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.286 3.122 -0.515 0.00 0.00 +0.026 A ATOM 4 C LIG 1 0.066 3.097 -0.864 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.739 1.879 -0.970 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.065 0.679 -0.728 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.345 1.902 0.104 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.551 2.391 1.489 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.058 2.574 1.775 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.750 3.525 0.875 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.046 4.790 1.542 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.981 3.757 -0.368 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.266 2.495 -0.899 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 1 15 ATOM 14 C LIG 1 -1.657 -1.772 -0.150 0.00 0.00 +0.250 C ATOM 15 N LIG 1 -2.056 -0.458 -0.133 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -3.023 -0.227 0.088 0.00 0.00 +0.155 HD ATOM 17 O LIG 1 -0.534 -2.201 -0.389 0.00 0.00 -0.270 OA BRANCH 14 22 ATOM 18 C LIG 1 -5.647 -3.672 2.402 0.00 0.00 +0.048 C ATOM 19 C LIG 1 -4.647 -3.685 1.280 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -3.635 -2.714 1.162 0.00 0.00 +0.059 A ATOM 21 CL LIG 1 -3.497 -1.491 2.386 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -2.740 -2.762 0.079 0.00 0.00 +0.057 A ATOM 23 C LIG 1 -2.827 -3.800 -0.865 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -3.788 -4.799 -0.736 0.00 0.00 +0.061 A ATOM 25 C LIG 1 -4.715 -4.697 0.311 0.00 0.00 +0.148 A ATOM 26 F LIG 1 -5.683 -5.626 0.397 0.00 0.00 -0.203 F BRANCH 24 27 ATOM 27 N LIG 1 -3.954 -5.750 -1.755 0.00 0.00 -0.356 N ATOM 28 H LIG 1 -3.099 -6.000 -2.244 0.00 0.00 +0.142 HD ATOM 29 H LIG 1 -4.490 -6.562 -1.456 0.00 0.00 +0.142 HD ENDBRANCH 24 27 ENDBRANCH 14 22 ENDBRANCH 1 15 BRANCH 5 30 ATOM 30 C LIG 1 2.124 1.856 -1.326 0.00 0.00 -0.065 C ATOM 31 C LIG 1 3.288 1.816 -1.620 0.00 0.00 -0.078 C BRANCH 31 32 ATOM 32 C LIG 1 4.706 1.740 -1.970 0.00 0.00 +0.194 C BRANCH 32 33 ATOM 33 N LIG 1 5.397 0.892 -1.030 0.00 0.00 -0.304 N ATOM 34 H LIG 1 4.848 0.250 -0.475 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 6.764 0.746 -1.093 0.00 0.00 +0.217 C ATOM 36 O LIG 1 7.462 1.371 -1.883 0.00 0.00 -0.275 OA BRANCH 35 37 ATOM 37 C LIG 1 7.322 -0.260 -0.088 0.00 0.00 +0.079 C ATOM 38 C LIG 1 6.820 -1.673 -0.424 0.00 0.00 +0.041 C ATOM 39 C LIG 1 7.869 -2.721 -0.089 0.00 0.00 +0.160 C ATOM 40 O LIG 1 9.079 -2.533 -0.819 0.00 0.00 -0.380 OA ATOM 41 C LIG 1 9.453 -1.174 -1.051 0.00 0.00 +0.160 C ATOM 42 C LIG 1 8.857 -0.209 -0.036 0.00 0.00 +0.041 C ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 30 TORSDOF 8