REMARK Name = BDB064585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.703 -1.062 2.085 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.513 0.274 1.825 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.175 0.970 2.160 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.030 -1.942 1.647 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.333 -1.832 0.986 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -3.259 -1.224 2.257 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.953 -1.348 2.927 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -1.988 -2.733 3.566 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -3.435 -2.830 4.051 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -4.216 -1.804 3.205 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -3.664 -3.010 0.830 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 -3.506 -2.509 5.440 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -3.170 -1.608 5.580 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -3.059 -0.901 -0.225 0.00 0.00 +0.164 C BRANCH 14 17 ATOM 15 C LIG 1 -0.908 -2.583 -2.886 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -1.391 -1.469 -1.996 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -2.504 -1.780 -1.259 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -2.825 -2.745 -1.229 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -0.841 -0.371 -1.976 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -4.325 -0.124 -0.711 0.00 0.00 -0.011 C ATOM 21 C LIG 1 -5.468 -1.076 -1.112 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -3.969 0.749 -1.934 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -4.837 0.823 0.393 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 0.505 0.743 0.883 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 -0.093 2.001 0.238 0.00 0.00 +0.231 C ATOM 26 O LIG 1 -0.679 2.867 0.887 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 0.029 2.102 -1.116 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -0.014 1.224 -1.643 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -0.495 2.857 -1.538 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 1.818 1.072 1.603 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 2.977 1.254 0.653 0.00 0.00 -0.045 A ATOM 32 C LIG 1 3.390 2.534 0.268 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.453 2.696 -0.625 0.00 0.00 +0.009 A ATOM 34 C LIG 1 5.126 1.583 -1.150 0.00 0.00 -0.016 A ATOM 35 C LIG 1 4.704 0.303 -0.764 0.00 0.00 +0.009 A ATOM 36 C LIG 1 3.641 0.139 0.128 0.00 0.00 +0.004 A BRANCH 34 37 ATOM 37 C LIG 1 6.236 1.756 -2.098 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.588 1.626 -1.731 0.00 0.00 +0.049 A ATOM 39 CL LIG 1 8.064 1.261 -0.107 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 8.606 1.800 -2.676 0.00 0.00 +0.020 A ATOM 41 C LIG 1 8.291 2.108 -4.000 0.00 0.00 +0.001 A ATOM 42 C LIG 1 6.960 2.242 -4.381 0.00 0.00 +0.001 A ATOM 43 C LIG 1 5.943 2.069 -3.439 0.00 0.00 +0.010 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 10