REMARK Name = BDB058129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.586 -3.855 3.897 0.00 0.00 +0.221 A ATOM 2 N LIG 1 2.539 -2.963 3.582 0.00 0.00 -0.197 NA ATOM 3 C LIG 1 3.716 -2.965 4.247 0.00 0.00 +0.159 A ATOM 4 C LIG 1 3.925 -3.893 5.251 0.00 0.00 +0.184 A ATOM 5 C LIG 1 2.917 -4.789 5.516 0.00 0.00 +0.150 A ATOM 6 N LIG 1 1.746 -4.786 4.851 0.00 0.00 -0.220 NA ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 5.135 -3.941 6.028 0.00 0.00 +0.061 N ATOM 8 O LIG 1 5.725 -2.870 6.242 0.00 0.00 -0.126 OA ATOM 9 O LIG 1 5.492 -5.045 6.462 0.00 0.00 -0.126 OA ENDBRANCH 4 7 BRANCH 1 10 ATOM 10 N LIG 1 0.368 -3.900 3.230 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -0.179 -4.668 3.591 0.00 0.00 +0.155 HD BRANCH 10 15 ATOM 12 C LIG 1 -1.629 -1.444 0.421 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -2.123 -2.706 0.759 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -1.446 -3.494 1.698 0.00 0.00 +0.024 A ATOM 15 C LIG 1 -0.269 -3.046 2.323 0.00 0.00 +0.034 A ATOM 16 C LIG 1 0.228 -1.795 1.947 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -0.441 -1.000 1.007 0.00 0.00 +0.015 A BRANCH 12 20 ATOM 18 N LIG 1 -3.678 -0.727 -0.690 0.00 0.00 -0.308 N ATOM 19 H LIG 1 -4.161 -1.230 0.042 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -2.311 -0.564 -0.568 0.00 0.00 +0.244 C ATOM 21 O LIG 1 -1.669 0.270 -1.195 0.00 0.00 -0.270 OA BRANCH 18 29 ATOM 22 C LIG 1 -7.119 2.047 -0.192 0.00 0.00 +0.030 C ATOM 23 C LIG 1 -6.018 2.251 -1.254 0.00 0.00 +0.043 C ATOM 24 N LIG 1 -6.407 1.808 -2.599 0.00 0.00 -0.180 NA ATOM 25 C LIG 1 -6.621 0.378 -2.878 0.00 0.00 +0.043 C ATOM 26 C LIG 1 -6.160 0.141 -4.333 0.00 0.00 +0.030 C ATOM 27 C LIG 1 -8.099 -0.059 -2.777 0.00 0.00 +0.030 C ATOM 28 C LIG 1 -5.786 -0.506 -1.923 0.00 0.00 +0.046 C ATOM 29 C LIG 1 -4.475 0.167 -1.530 0.00 0.00 +0.077 C ATOM 30 C LIG 1 -4.721 1.510 -0.821 0.00 0.00 +0.046 C ATOM 31 C LIG 1 -5.696 3.763 -1.298 0.00 0.00 +0.030 C BRANCH 24 32 ATOM 32 O LIG 1 -7.436 2.616 -3.217 0.00 0.00 -0.311 OA ATOM 33 H LIG 1 -8.126 2.715 -2.539 0.00 0.00 +0.237 HD ENDBRANCH 24 32 ENDBRANCH 18 29 ENDBRANCH 12 20 ENDBRANCH 10 15 ENDBRANCH 1 10 BRANCH 3 34 ATOM 34 N LIG 1 4.735 -2.064 3.861 0.00 0.00 -0.297 N ATOM 35 H LIG 1 5.220 -1.685 4.675 0.00 0.00 +0.154 HD BRANCH 34 36 ATOM 36 C LIG 1 4.829 -1.216 2.738 0.00 0.00 +0.032 A ATOM 37 C LIG 1 4.150 -1.451 1.538 0.00 0.00 +0.024 A ATOM 38 C LIG 1 4.315 -0.605 0.434 0.00 0.00 +0.015 A ATOM 39 C LIG 1 5.197 0.477 0.502 0.00 0.00 +0.037 A ATOM 40 C LIG 1 5.894 0.720 1.689 0.00 0.00 +0.015 A ATOM 41 C LIG 1 5.717 -0.129 2.789 0.00 0.00 +0.024 A BRANCH 39 42 ATOM 42 C LIG 1 5.358 1.345 -0.699 0.00 0.00 +0.248 C ATOM 43 N LIG 1 6.636 1.828 -0.898 0.00 0.00 -0.280 N ATOM 44 H LIG 1 7.371 1.480 -0.292 0.00 0.00 +0.155 HD ATOM 45 O LIG 1 4.384 1.533 -1.417 0.00 0.00 -0.270 OA BRANCH 43 46 ATOM 46 C LIG 1 7.091 2.686 -1.928 0.00 0.00 +0.052 A ATOM 47 C LIG 1 8.466 2.985 -1.990 0.00 0.00 +0.062 A ATOM 48 CL LIG 1 9.575 2.322 -0.834 0.00 0.00 -0.082 Cl ATOM 49 C LIG 1 8.978 3.826 -2.982 0.00 0.00 +0.022 A ATOM 50 C LIG 1 8.120 4.383 -3.927 0.00 0.00 +0.002 A ATOM 51 C LIG 1 6.757 4.099 -3.876 0.00 0.00 +0.002 A ATOM 52 C LIG 1 6.245 3.257 -2.882 0.00 0.00 +0.025 A ENDBRANCH 43 46 ENDBRANCH 39 42 ENDBRANCH 34 36 ENDBRANCH 3 34 TORSDOF 10