REMARK Name = BDB037270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.057 2.036 -0.706 0.00 0.00 +0.263 C ATOM 2 N LIG 1 2.079 1.274 -0.118 0.00 0.00 -0.181 N ATOM 3 H LIG 1 1.861 0.567 0.573 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 1.247 3.067 -1.327 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -1.881 -0.324 -0.140 0.00 0.00 +0.126 A ATOM 6 C LIG 1 -2.942 0.599 -0.081 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -2.679 1.966 -0.272 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -1.377 2.416 -0.487 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -0.319 1.504 -0.510 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -0.574 0.133 -0.345 0.00 0.00 +0.059 A BRANCH 5 12 ATOM 11 C LIG 1 -1.240 -2.623 -0.266 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.226 -1.639 0.025 0.00 0.00 -0.495 OA ENDBRANCH 5 12 BRANCH 6 13 ATOM 13 C LIG 1 -4.372 0.152 0.134 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 N LIG 1 -5.089 0.045 -1.128 0.00 0.00 -0.267 N ATOM 15 N LIG 1 -5.864 1.067 -1.555 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -6.367 0.620 -2.708 0.00 0.00 +0.134 A ATOM 17 C LIG 1 -5.937 -0.685 -3.013 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -5.117 -1.035 -1.967 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 19 ATOM 19 S LIG 1 3.685 1.721 -0.214 0.00 0.00 +0.075 S ATOM 20 O LIG 1 3.874 2.959 0.507 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 4.155 1.515 -1.564 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 4.421 0.439 0.784 0.00 0.00 +0.110 A ATOM 23 C LIG 1 4.662 0.672 2.143 0.00 0.00 +0.052 A ATOM 24 C LIG 1 5.239 -0.338 2.908 0.00 0.00 +0.084 A ATOM 25 CL LIG 1 5.528 -0.071 4.586 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 5.574 -1.561 2.320 0.00 0.00 +0.135 A ATOM 27 C LIG 1 5.345 -1.785 0.965 0.00 0.00 +0.049 A ATOM 28 C LIG 1 4.769 -0.780 0.188 0.00 0.00 +0.032 A BRANCH 26 29 ATOM 29 O LIG 1 6.137 -2.582 3.035 0.00 0.00 -0.505 OA ATOM 30 H LIG 1 6.277 -2.259 3.946 0.00 0.00 +0.292 HD ENDBRANCH 26 29 ENDBRANCH 19 22 ENDBRANCH 2 19 TORSDOF 7