REMARK Name = BDB037152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.187 1.944 1.587 0.00 0.00 -0.181 N ATOM 2 H LIG 1 -0.580 2.658 1.201 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.768 0.618 1.750 0.00 0.00 +0.263 C ATOM 4 O LIG 1 -1.533 -0.308 1.968 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.694 0.382 1.601 0.00 0.00 +0.042 A ATOM 6 C LIG 1 1.116 -0.908 1.239 0.00 0.00 +0.059 A ATOM 7 C LIG 1 2.473 -1.191 1.054 0.00 0.00 +0.126 A ATOM 8 C LIG 1 3.425 -0.174 1.246 0.00 0.00 +0.016 A ATOM 9 C LIG 1 2.996 1.113 1.614 0.00 0.00 +0.010 A ATOM 10 C LIG 1 1.641 1.392 1.794 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 O LIG 1 2.971 -2.413 0.686 0.00 0.00 -0.495 OA ATOM 12 C LIG 1 2.041 -3.472 0.488 0.00 0.00 +0.277 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 4.902 -0.421 1.035 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 N LIG 1 5.322 0.010 -0.290 0.00 0.00 -0.267 N ATOM 15 N LIG 1 5.812 1.256 -0.474 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 6.107 1.289 -1.776 0.00 0.00 +0.134 A ATOM 17 C LIG 1 5.819 0.074 -2.424 0.00 0.00 +0.041 A ATOM 18 C LIG 1 5.317 -0.738 -1.436 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -2.752 2.475 1.764 0.00 0.00 +0.075 S ATOM 20 O LIG 1 -3.220 2.139 3.088 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -2.743 3.849 1.305 0.00 0.00 -0.150 OA BRANCH 19 26 ATOM 22 C LIG 1 -5.128 0.076 -1.324 0.00 0.00 +0.138 A ATOM 23 C LIG 1 -4.353 1.184 -1.713 0.00 0.00 +0.084 A ATOM 24 CL LIG 1 -4.268 1.688 -3.366 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 -3.623 1.917 -0.774 0.00 0.00 +0.052 A ATOM 26 C LIG 1 -3.655 1.531 0.566 0.00 0.00 +0.110 A ATOM 27 C LIG 1 -4.430 0.444 0.973 0.00 0.00 +0.032 A ATOM 28 C LIG 1 -5.160 -0.284 0.028 0.00 0.00 +0.049 A BRANCH 22 30 ATOM 29 C LIG 1 -6.631 -1.676 -1.942 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -5.806 -0.582 -2.318 0.00 0.00 -0.494 OA ENDBRANCH 22 30 ENDBRANCH 19 26 ENDBRANCH 1 19 TORSDOF 7