REMARK Name = BDB003803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.755 -0.220 -1.403 0.00 0.00 +0.132 C ATOM 2 N LIG 1 0.177 0.063 -0.064 0.00 0.00 -0.168 NA ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.320 0.197 -0.041 0.00 0.00 +0.165 C ATOM 4 C LIG 1 -2.096 -0.962 -0.669 0.00 0.00 +0.238 C ATOM 5 O LIG 1 -1.639 -1.753 -1.488 0.00 0.00 -0.274 OA ATOM 6 N LIG 1 -3.388 -1.089 -0.219 0.00 0.00 -0.255 N ATOM 7 H LIG 1 -3.696 -2.052 -0.322 0.00 0.00 +0.158 HD ATOM 8 C LIG 1 -4.392 -0.354 -0.784 0.00 0.00 +0.219 C ATOM 9 O LIG 1 -5.465 -0.907 -1.032 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -4.139 1.071 -1.228 0.00 0.00 +0.096 C ATOM 11 C LIG 1 -3.193 1.889 -0.363 0.00 0.00 +0.011 C ATOM 12 C LIG 1 -1.724 1.553 -0.624 0.00 0.00 +0.030 C ENDBRANCH 2 3 BRANCH 2 13 ATOM 13 S LIG 1 0.759 -0.946 1.196 0.00 0.00 +0.061 S ATOM 14 O LIG 1 0.273 -0.406 2.449 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 0.495 -2.319 0.831 0.00 0.00 -0.153 OA BRANCH 13 16 ATOM 16 C LIG 1 2.513 -0.669 1.148 0.00 0.00 +0.106 A ATOM 17 C LIG 1 3.369 -1.674 0.686 0.00 0.00 +0.030 A ATOM 18 C LIG 1 4.746 -1.444 0.664 0.00 0.00 +0.022 A ATOM 19 C LIG 1 5.254 -0.221 1.107 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 6.951 0.058 1.076 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 4.398 0.776 1.578 0.00 0.00 +0.022 A ATOM 22 C LIG 1 3.020 0.553 1.603 0.00 0.00 +0.030 A ENDBRANCH 13 16 ENDBRANCH 2 13 TORSDOF 3