REMARK Name = BDB022209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.753 -4.092 -2.142 0.00 0.00 +0.152 C ATOM 2 N LIG 1 1.649 -2.798 -1.486 0.00 0.00 -0.311 N ATOM 3 C LIG 1 0.402 -2.358 -0.954 0.00 0.00 +0.054 A ATOM 4 C LIG 1 0.314 -1.094 -0.340 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -0.957 -0.638 0.082 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -2.112 -1.421 -0.033 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -1.989 -2.687 -0.601 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.536 -0.252 -0.170 0.00 0.00 +0.042 A ATOM 9 C LIG 1 2.659 -0.702 -0.746 0.00 0.00 +0.093 A ATOM 10 C LIG 1 -0.752 -3.149 -1.060 0.00 0.00 +0.028 A ATOM 11 C LIG 1 2.773 -1.992 -1.455 0.00 0.00 +0.253 A ATOM 12 O LIG 1 3.858 -2.285 -1.954 0.00 0.00 -0.268 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 -3.389 -0.962 0.343 0.00 0.00 -0.313 N ATOM 14 H LIG 1 -4.024 -1.718 0.596 0.00 0.00 +0.152 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.936 0.340 0.409 0.00 0.00 +0.053 A ATOM 16 C LIG 1 -4.963 0.653 1.321 0.00 0.00 +0.110 A ATOM 17 C LIG 1 -5.420 1.964 1.368 0.00 0.00 +0.148 A ATOM 18 CL LIG 1 -6.668 2.490 2.433 0.00 0.00 -0.061 Cl ATOM 19 N LIG 1 -4.944 2.967 0.596 0.00 0.00 -0.242 NA ATOM 20 C LIG 1 -3.965 2.650 -0.269 0.00 0.00 +0.114 A ATOM 21 C LIG 1 -3.436 1.375 -0.391 0.00 0.00 +0.044 A BRANCH 16 22 ATOM 22 C LIG 1 -5.517 -0.346 2.177 0.00 0.00 +0.104 C ATOM 23 N LIG 1 -5.943 -1.201 2.837 0.00 0.00 -0.191 NA ENDBRANCH 16 22 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 8 24 ATOM 24 N LIG 1 1.403 0.914 0.583 0.00 0.00 -0.340 N ATOM 25 H LIG 1 0.779 0.759 1.374 0.00 0.00 +0.146 HD BRANCH 24 26 ATOM 26 C LIG 1 2.317 1.982 0.866 0.00 0.00 +0.075 C ATOM 27 C LIG 1 3.084 2.580 -0.320 0.00 0.00 +0.053 C ATOM 28 C LIG 1 4.367 2.535 0.542 0.00 0.00 +0.118 C ATOM 29 C LIG 1 3.643 1.590 1.528 0.00 0.00 +0.053 C BRANCH 28 30 ATOM 30 O LIG 1 4.822 3.793 1.079 0.00 0.00 -0.392 OA ATOM 31 H LIG 1 4.049 4.203 1.503 0.00 0.00 +0.210 HD ENDBRANCH 28 30 ENDBRANCH 24 26 ENDBRANCH 8 24 TORSDOF 6