REMARK Name = BDB005741 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.477 -0.781 -0.696 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.107 -0.840 -0.877 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.342 -2.028 -0.322 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.788 -2.527 0.327 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.715 -3.690 1.090 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.528 -4.287 1.138 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.636 -3.836 0.494 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.564 -2.710 -0.266 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.885 -1.747 0.089 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.722 -5.517 1.923 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -1.928 -6.098 1.942 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -2.756 -5.788 1.461 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.823 -7.184 2.718 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.717 -7.974 2.975 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -0.531 -7.262 3.181 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.165 -6.137 2.628 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.779 -2.351 -0.978 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.946 -1.986 -0.295 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -5.095 -1.657 -1.009 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -6.524 -1.181 -0.189 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -5.051 -1.713 -2.393 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -3.952 -2.079 -3.094 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -2.854 -2.405 -2.370 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 3.467 0.590 -0.529 0.00 0.00 +0.125 C ATOM 25 N LIG 1 2.234 0.200 -1.255 0.00 0.00 -0.292 N ATOM 26 C LIG 1 2.560 0.012 -2.679 0.00 0.00 +0.109 C ATOM 27 C LIG 1 3.793 0.869 -2.904 0.00 0.00 +0.021 C ATOM 28 C LIG 1 4.562 0.663 -1.613 0.00 0.00 +0.030 C BRANCH 24 30 ATOM 29 N LIG 1 3.081 1.977 1.559 0.00 0.00 -0.267 N ATOM 30 C LIG 1 3.302 1.891 0.203 0.00 0.00 +0.060 A ATOM 31 C LIG 1 3.305 3.201 -0.244 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.122 3.986 0.904 0.00 0.00 +0.134 A ATOM 33 N LIG 1 2.993 3.249 2.005 0.00 0.00 -0.179 NA BRANCH 29 35 ATOM 34 C LIG 1 4.250 0.469 3.122 0.00 0.00 +0.029 C ATOM 35 C LIG 1 2.924 0.901 2.521 0.00 0.00 +0.140 C ENDBRANCH 29 35 ENDBRANCH 24 30 ENDBRANCH 1 25 BRANCH 2 36 ATOM 36 C LIG 1 -0.702 0.222 -1.454 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 -1.590 0.975 -0.441 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -2.636 1.808 -1.210 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -3.152 2.971 -0.373 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.027 3.970 -0.054 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -2.382 4.782 1.193 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -0.655 3.286 0.092 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -0.780 1.837 0.549 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 7