REMARK Name = BDB011888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.356 0.080 0.074 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.240 -1.128 -0.204 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -1.144 -1.278 -1.374 0.00 0.00 +0.193 C ATOM 4 C LIG 1 -1.153 -2.770 -1.603 0.00 0.00 -0.014 A ATOM 5 C LIG 1 -0.348 -3.413 -0.658 0.00 0.00 -0.025 A ATOM 6 C LIG 1 -0.187 -4.790 -0.665 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -0.850 -5.529 -1.647 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.654 -4.888 -2.601 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -1.806 -3.499 -2.586 0.00 0.00 +0.006 A ATOM 10 C LIG 1 0.275 -2.418 0.260 0.00 0.00 +0.144 C ATOM 11 O LIG 1 0.089 1.082 -0.602 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -2.570 -0.693 -1.148 0.00 0.00 +0.242 C ATOM 13 N LIG 1 -2.591 0.494 -0.424 0.00 0.00 -0.281 N ATOM 14 H LIG 1 -1.775 1.087 -0.598 0.00 0.00 +0.155 HD ATOM 15 O LIG 1 -3.571 -1.142 -1.710 0.00 0.00 -0.273 OA BRANCH 13 16 ATOM 16 C LIG 1 -3.785 1.173 -0.069 0.00 0.00 +0.070 A ATOM 17 C LIG 1 -3.845 2.567 -0.256 0.00 0.00 +0.064 A ATOM 18 CL LIG 1 -2.502 3.444 -0.909 0.00 0.00 -0.082 Cl ATOM 19 C LIG 1 -5.001 3.289 0.055 0.00 0.00 +0.022 A ATOM 20 C LIG 1 -6.111 2.634 0.581 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -6.053 1.262 0.821 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -4.895 0.534 0.516 0.00 0.00 +0.064 A ATOM 23 CL LIG 1 -4.857 -1.111 1.059 0.00 0.00 -0.082 Cl ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 24 ATOM 24 C LIG 1 1.288 0.191 1.306 0.00 0.00 +0.162 C BRANCH 24 26 ATOM 25 C LIG 1 3.512 0.524 0.304 0.00 0.00 +0.230 C ATOM 26 N LIG 1 2.393 1.066 0.906 0.00 0.00 -0.302 N ATOM 27 H LIG 1 2.111 1.985 0.587 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 3.721 -0.691 0.292 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 4.533 1.550 -0.262 0.00 0.00 +0.137 C ATOM 30 C LIG 1 3.882 2.545 -1.219 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 6.898 1.405 -0.819 0.00 0.00 +0.101 C ATOM 32 N LIG 1 5.583 0.808 -0.997 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 5.596 -0.152 -0.635 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 24 26 BRANCH 24 34 ATOM 34 C LIG 1 0.569 0.743 2.561 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -0.119 2.096 2.354 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -0.437 -0.263 3.128 0.00 0.00 +0.009 C ENDBRANCH 24 34 ENDBRANCH 1 24 TORSDOF 7