REMARK Name = BDB032701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.846 3.153 1.714 0.00 0.00 +0.269 C ENDROOT BRANCH 1 9 ATOM 2 N LIG 1 5.782 0.072 0.015 0.00 0.00 -0.282 N ATOM 3 C LIG 1 4.935 1.055 -0.476 0.00 0.00 +0.248 C ATOM 4 O LIG 1 4.988 1.637 -1.542 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.904 1.275 0.543 0.00 0.00 +0.042 A ATOM 6 C LIG 1 4.110 0.359 1.572 0.00 0.00 -0.018 A ATOM 7 C LIG 1 3.264 0.339 2.665 0.00 0.00 +0.006 A ATOM 8 C LIG 1 2.211 1.262 2.703 0.00 0.00 +0.007 A ATOM 9 C LIG 1 2.010 2.196 1.659 0.00 0.00 -0.010 A ATOM 10 C LIG 1 2.870 2.193 0.551 0.00 0.00 +0.020 A ATOM 11 C LIG 1 5.279 -0.509 1.252 0.00 0.00 +0.144 C BRANCH 2 18 ATOM 12 O LIG 1 8.797 -1.861 -4.172 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 8.190 -1.421 -3.200 0.00 0.00 +0.219 C ATOM 14 N LIG 1 6.931 -1.871 -2.891 0.00 0.00 -0.255 N ATOM 15 H LIG 1 6.535 -2.551 -3.526 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 6.186 -1.593 -1.768 0.00 0.00 +0.240 C ATOM 17 O LIG 1 5.139 -2.203 -1.552 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.808 -0.599 -0.776 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.753 0.361 -1.498 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.815 -0.439 -2.237 0.00 0.00 +0.098 C ENDBRANCH 2 18 ENDBRANCH 1 9 BRANCH 1 21 ATOM 21 O LIG 1 -0.256 2.602 0.983 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.193 1.953 1.722 0.00 0.00 +0.405 C ATOM 23 N LIG 1 -2.140 1.469 0.866 0.00 0.00 -0.251 N ATOM 24 H LIG 1 -1.945 1.675 -0.105 0.00 0.00 +0.158 HD ATOM 25 O LIG 1 -1.157 1.843 2.938 0.00 0.00 -0.226 OA BRANCH 23 26 ATOM 26 C LIG 1 -3.298 0.732 1.166 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -4.105 0.340 0.089 0.00 0.00 +0.069 A ATOM 28 C LIG 1 -5.279 -0.397 0.287 0.00 0.00 +0.124 A ATOM 29 C LIG 1 -5.652 -0.747 1.581 0.00 0.00 +0.065 A ATOM 30 C LIG 1 -4.851 -0.358 2.656 0.00 0.00 +0.046 A ATOM 31 CL LIG 1 -5.320 -0.795 4.256 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 -3.681 0.376 2.458 0.00 0.00 +0.043 A BRANCH 28 33 ATOM 33 O LIG 1 -5.953 -0.699 -0.862 0.00 0.00 -0.487 OA BRANCH 33 34 ATOM 34 C LIG 1 -7.169 -1.441 -0.778 0.00 0.00 +0.188 C ATOM 35 C LIG 1 -7.533 -1.992 -2.170 0.00 0.00 +0.125 C ATOM 36 N LIG 1 -8.832 -1.407 -2.527 0.00 0.00 -0.312 NA ATOM 37 H LIG 1 -9.385 -2.054 -3.086 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 -9.488 -1.098 -1.262 0.00 0.00 +0.084 C ATOM 39 C LIG 1 -8.354 -0.546 -0.422 0.00 0.00 +0.061 C ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7