REMARK Name = BDB005254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.933 -0.597 -0.211 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.330 -0.742 -0.805 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.172 0.015 -0.052 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.592 0.430 0.004 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.506 1.433 1.115 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.219 1.487 1.714 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.842 2.138 2.675 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.412 0.607 0.907 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.886 0.243 0.821 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.659 2.047 1.682 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.678 2.635 0.902 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.575 2.854 -0.583 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.841 3.116 1.536 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.977 3.069 2.922 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.947 2.546 3.690 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.104 2.493 5.403 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.797 2.046 3.082 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.547 -0.710 0.320 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -4.632 -0.974 -0.534 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -5.528 -2.010 -0.254 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.349 -2.793 0.883 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -6.451 -4.069 1.224 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.283 -2.549 1.744 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.388 -1.514 1.465 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 2.388 -2.597 -0.688 0.00 0.00 +0.131 A ATOM 26 C LIG 1 2.177 -1.209 -0.679 0.00 0.00 +0.060 A ATOM 27 C LIG 1 3.220 -0.367 -1.089 0.00 0.00 +0.028 A ATOM 28 C LIG 1 4.438 -0.908 -1.514 0.00 0.00 +0.038 A ATOM 29 C LIG 1 4.611 -2.293 -1.584 0.00 0.00 +0.016 A ATOM 30 C LIG 1 3.584 -3.139 -1.167 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 5.532 -0.023 -1.973 0.00 0.00 +0.247 C ATOM 32 N LIG 1 5.924 1.043 -1.162 0.00 0.00 -0.293 N ATOM 33 C LIG 1 7.007 1.891 -1.663 0.00 0.00 +0.136 C ATOM 34 C LIG 1 7.007 3.262 -0.981 0.00 0.00 +0.179 C ATOM 35 O LIG 1 7.035 3.132 0.448 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 5.882 2.410 0.907 0.00 0.00 +0.179 C ATOM 37 C LIG 1 5.841 1.001 0.307 0.00 0.00 +0.136 C ATOM 38 O LIG 1 6.029 -0.259 -3.072 0.00 0.00 -0.270 OA ENDBRANCH 28 31 BRANCH 25 40 ATOM 39 C LIG 1 1.555 -3.758 1.106 0.00 0.00 +0.277 C ATOM 40 O LIG 1 1.405 -3.464 -0.285 0.00 0.00 -0.494 OA ENDBRANCH 25 40 ENDBRANCH 1 26 BRANCH 2 41 ATOM 41 C LIG 1 -0.619 -1.467 -2.039 0.00 0.00 +0.083 C ATOM 42 C LIG 1 -1.463 -2.719 -1.807 0.00 0.00 +0.030 C ATOM 43 C LIG 1 -1.241 -0.570 -3.111 0.00 0.00 +0.030 C ENDBRANCH 2 41 TORSDOF 6