REMARK Name = BDB061958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.770 0.861 -1.426 0.00 0.00 -0.004 A ATOM 2 C LIG 1 1.963 0.342 -0.852 0.00 0.00 +0.067 A ATOM 3 CL LIG 1 1.923 -0.944 0.333 0.00 0.00 -0.081 Cl ATOM 4 C LIG 1 3.248 0.829 -1.217 0.00 0.00 +0.052 A ATOM 5 C LIG 1 3.343 1.829 -2.181 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.194 2.342 -2.772 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.934 1.866 -2.404 0.00 0.00 +0.007 A ENDROOT BRANCH 1 12 ATOM 8 N LIG 1 -3.159 0.509 0.358 0.00 0.00 -0.241 N ATOM 9 C LIG 1 -3.108 0.880 -0.985 0.00 0.00 +0.224 C ATOM 10 O LIG 1 -4.090 0.897 -1.732 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 -1.766 1.306 -1.526 0.00 0.00 +0.126 C ATOM 12 C LIG 1 -0.652 0.355 -1.070 0.00 0.00 +0.066 C ATOM 13 C LIG 1 -0.861 -1.032 -1.714 0.00 0.00 +0.037 C ATOM 14 N LIG 1 -0.801 0.279 0.365 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -0.059 -0.200 0.871 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -1.990 0.142 0.997 0.00 0.00 +0.183 C ATOM 17 N LIG 1 -1.914 -0.356 2.185 0.00 0.00 -0.272 NA ATOM 18 H LIG 1 -2.810 -0.455 2.650 0.00 0.00 +0.189 HD BRANCH 8 24 ATOM 19 C LIG 1 -7.270 -2.334 0.292 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -6.447 -1.339 1.101 0.00 0.00 +0.117 C ATOM 21 O LIG 1 -7.220 -0.153 1.309 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 -6.886 0.920 0.435 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -5.490 1.424 0.769 0.00 0.00 +0.051 C ATOM 24 C LIG 1 -4.497 0.255 0.945 0.00 0.00 +0.089 C ATOM 25 C LIG 1 -5.082 -1.077 0.456 0.00 0.00 +0.054 C ENDBRANCH 8 24 ENDBRANCH 1 12 BRANCH 4 26 ATOM 26 N LIG 1 4.389 0.266 -0.588 0.00 0.00 -0.280 N ATOM 27 H LIG 1 4.168 -0.435 0.112 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 5.713 0.620 -0.746 0.00 0.00 +0.248 C ATOM 29 O LIG 1 6.152 1.533 -1.434 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 6.684 -0.189 0.045 0.00 0.00 +0.038 A ATOM 31 C LIG 1 7.843 0.441 0.518 0.00 0.00 +0.032 A ATOM 32 C LIG 1 8.783 -0.282 1.258 0.00 0.00 +0.052 A ATOM 33 C LIG 1 8.566 -1.640 1.519 0.00 0.00 +0.019 A ATOM 34 C LIG 1 7.421 -2.275 1.034 0.00 0.00 +0.002 A ATOM 35 C LIG 1 6.482 -1.554 0.294 0.00 0.00 +0.013 A BRANCH 32 36 ATOM 36 C LIG 1 9.965 0.364 1.750 0.00 0.00 +0.099 C ATOM 37 N LIG 1 10.923 0.879 2.155 0.00 0.00 -0.191 NA ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 4 26 TORSDOF 5