REMARK Name = BDB061128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.248 -0.339 1.050 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -2.422 -0.005 -0.320 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.259 0.065 -1.116 0.00 0.00 +0.026 A ATOM 4 C LIG 1 0.021 -0.118 -0.582 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.175 -0.359 0.777 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.953 -0.460 1.589 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.682 0.365 -0.842 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.130 1.681 -0.298 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.215 2.334 -1.189 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.828 2.550 -2.601 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -4.325 3.902 -2.825 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.838 1.542 -3.049 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.941 0.198 -2.294 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 1 15 ATOM 14 C LIG 1 -4.543 -1.114 1.845 0.00 0.00 +0.250 C ATOM 15 N LIG 1 -3.287 -0.566 1.978 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -3.063 -0.427 2.956 0.00 0.00 +0.155 HD ATOM 17 O LIG 1 -5.280 -1.130 2.832 0.00 0.00 -0.270 OA BRANCH 14 22 ATOM 18 C LIG 1 -7.918 -2.138 -1.791 0.00 0.00 +0.048 C ATOM 19 C LIG 1 -6.613 -2.371 -1.085 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -6.222 -1.623 0.042 0.00 0.00 +0.059 A ATOM 21 CL LIG 1 -7.289 -0.390 0.644 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -4.968 -1.853 0.638 0.00 0.00 +0.057 A ATOM 23 C LIG 1 -4.131 -2.874 0.153 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -4.526 -3.660 -0.926 0.00 0.00 +0.061 A ATOM 25 C LIG 1 -5.743 -3.363 -1.557 0.00 0.00 +0.148 A ATOM 26 F LIG 1 -6.090 -4.081 -2.640 0.00 0.00 -0.203 F BRANCH 24 27 ATOM 27 N LIG 1 -3.630 -4.580 -1.493 0.00 0.00 -0.356 N ATOM 28 H LIG 1 -4.091 -5.262 -2.093 0.00 0.00 +0.142 HD ATOM 29 H LIG 1 -2.985 -5.004 -0.836 0.00 0.00 +0.142 HD ENDBRANCH 24 27 ENDBRANCH 14 22 ENDBRANCH 1 15 BRANCH 5 30 ATOM 30 C LIG 1 1.478 -0.527 1.342 0.00 0.00 -0.065 C ATOM 31 C LIG 1 2.558 -0.684 1.845 0.00 0.00 -0.078 C BRANCH 31 32 ATOM 32 C LIG 1 3.854 -0.902 2.493 0.00 0.00 +0.194 C BRANCH 32 33 ATOM 33 N LIG 1 4.743 0.198 2.211 0.00 0.00 -0.304 N ATOM 34 H LIG 1 4.689 0.629 1.298 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 5.880 0.375 2.963 0.00 0.00 +0.214 C ATOM 36 O LIG 1 6.154 -0.302 3.949 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 6.797 1.470 2.458 0.00 0.00 +0.099 C BRANCH 37 38 ATOM 38 C LIG 1 7.710 0.979 1.328 0.00 0.00 +0.002 C ATOM 39 C LIG 1 8.520 2.133 0.733 0.00 0.00 +0.032 C ATOM 40 C LIG 1 9.426 1.653 -0.404 0.00 0.00 +0.160 C ATOM 41 O LIG 1 9.719 0.257 -0.338 0.00 0.00 -0.380 OA ATOM 42 C LIG 1 9.960 -0.178 0.996 0.00 0.00 +0.160 C ATOM 43 C LIG 1 8.669 -0.128 1.808 0.00 0.00 +0.032 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 30 TORSDOF 9