REMARK Name = BDB005399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.757 0.231 -0.593 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.800 0.221 0.432 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.384 0.496 -0.176 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.808 0.718 0.149 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.322 1.054 -1.214 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.305 1.071 -2.207 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.365 1.404 -3.378 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.108 0.693 -1.494 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.208 0.540 -1.763 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.685 1.379 -1.467 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.302 1.084 -2.695 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.649 0.371 -3.626 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.638 1.420 -2.927 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.394 1.036 -4.428 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.388 2.047 -1.935 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.802 2.325 -0.703 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.464 1.987 -0.469 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.506 -0.491 0.745 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.150 -0.387 1.990 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.805 -1.488 2.548 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.825 -2.702 1.867 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.630 -4.056 2.558 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.197 -2.826 0.631 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.542 -1.726 0.071 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.698 -1.306 -0.202 0.00 0.00 +0.131 A ATOM 26 C LIG 1 3.186 -0.017 -0.410 0.00 0.00 +0.060 A ATOM 27 C LIG 1 4.074 1.065 -0.462 0.00 0.00 +0.028 A ATOM 28 C LIG 1 5.449 0.865 -0.280 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.942 -0.421 -0.031 0.00 0.00 +0.016 A ATOM 30 C LIG 1 5.064 -1.506 0.011 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 6.343 2.049 -0.316 0.00 0.00 +0.242 C ATOM 32 O LIG 1 5.939 3.168 -0.028 0.00 0.00 -0.270 OA ATOM 33 N LIG 1 7.635 1.843 -0.715 0.00 0.00 -0.325 N ATOM 34 H LIG 1 8.181 2.682 -0.870 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 7.901 1.020 -1.236 0.00 0.00 +0.145 HD ENDBRANCH 28 31 BRANCH 25 37 ATOM 36 C LIG 1 2.661 -2.945 -1.429 0.00 0.00 +0.277 C ATOM 37 O LIG 1 2.875 -2.400 -0.125 0.00 0.00 -0.494 OA ENDBRANCH 25 37 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 1.081 0.039 1.853 0.00 0.00 +0.083 C ATOM 39 C LIG 1 0.525 1.174 2.714 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.634 -1.327 2.370 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6