REMARK Name = BDB054629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.422 -0.389 1.724 0.00 0.00 +0.151 A ATOM 2 C LIG 1 -2.601 -0.048 2.438 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -2.906 -0.402 3.850 0.00 0.00 +0.048 C ATOM 4 C LIG 1 -3.399 0.632 1.522 0.00 0.00 +0.078 A ATOM 5 N LIG 1 -2.674 0.672 0.328 0.00 0.00 -0.230 N ATOM 6 N LIG 1 -1.481 0.045 0.456 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.981 1.341 -0.896 0.00 0.00 +0.084 A ATOM 8 C LIG 1 -2.550 0.850 -2.145 0.00 0.00 +0.068 A ATOM 9 CL LIG 1 -1.774 -0.683 -2.385 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -2.834 1.565 -3.317 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.542 2.762 -3.256 0.00 0.00 +0.042 A ATOM 12 CL LIG 1 -3.890 3.628 -4.700 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -3.973 3.258 -2.031 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -3.692 2.555 -0.856 0.00 0.00 +0.031 A ENDBRANCH 5 7 BRANCH 4 15 ATOM 15 C LIG 1 -4.775 1.099 1.702 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.824 0.515 0.979 0.00 0.00 +0.011 A ATOM 17 C LIG 1 -7.138 0.959 1.159 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -7.405 1.981 2.067 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -9.022 2.527 2.286 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.371 2.562 2.800 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.059 2.118 2.621 0.00 0.00 +0.011 A ENDBRANCH 4 15 BRANCH 1 24 ATOM 22 N LIG 1 0.676 -1.333 1.185 0.00 0.00 -0.280 N ATOM 23 H LIG 1 0.376 -0.929 0.298 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 -0.239 -1.137 2.202 0.00 0.00 +0.269 C ATOM 25 O LIG 1 -0.135 -1.513 3.364 0.00 0.00 -0.268 OA BRANCH 22 28 ATOM 26 C LIG 1 3.874 -2.704 -0.035 0.00 0.00 +0.124 A ATOM 27 C LIG 1 2.640 -2.058 0.022 0.00 0.00 +0.069 A ATOM 28 C LIG 1 1.908 -2.005 1.221 0.00 0.00 +0.037 A ATOM 29 C LIG 1 2.424 -2.613 2.365 0.00 0.00 +0.023 A ATOM 30 C LIG 1 3.654 -3.268 2.314 0.00 0.00 +0.005 A ATOM 31 C LIG 1 4.370 -3.314 1.119 0.00 0.00 +0.046 A BRANCH 26 32 ATOM 32 O LIG 1 4.691 -2.831 -1.120 0.00 0.00 -0.475 OA BRANCH 32 33 ATOM 33 C LIG 1 4.478 -2.099 -2.330 0.00 0.00 +0.200 C ATOM 34 C LIG 1 3.394 -2.789 -3.175 0.00 0.00 +0.067 C ATOM 35 C LIG 1 5.805 -2.227 -3.105 0.00 0.00 +0.067 C BRANCH 33 36 ATOM 36 C LIG 1 4.213 -0.582 -2.198 0.00 0.00 +0.351 C ATOM 37 O LIG 1 3.338 0.029 -2.800 0.00 0.00 -0.246 OA BRANCH 36 38 ATOM 38 O LIG 1 5.084 -0.011 -1.316 0.00 0.00 -0.462 OA BRANCH 38 40 ATOM 39 C LIG 1 5.840 1.844 -0.019 0.00 0.00 +0.048 C ATOM 40 C LIG 1 4.870 1.387 -1.090 0.00 0.00 +0.229 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 22 28 ENDBRANCH 1 24 TORSDOF 9