REMARK Name = BDB036913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.923 -2.312 -0.653 0.00 0.00 +0.132 C ATOM 2 N LIG 1 -0.375 -1.190 -1.424 0.00 0.00 -0.168 NA ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.149 0.072 -1.466 0.00 0.00 +0.166 C ATOM 4 C LIG 1 -2.416 -0.072 -2.314 0.00 0.00 +0.238 C ATOM 5 O LIG 1 -2.610 -0.970 -3.130 0.00 0.00 -0.274 OA ATOM 6 N LIG 1 -3.376 0.897 -2.120 0.00 0.00 -0.255 N ATOM 7 H LIG 1 -4.213 0.795 -2.679 0.00 0.00 +0.158 HD ATOM 8 C LIG 1 -3.470 1.776 -1.071 0.00 0.00 +0.219 C ATOM 9 O LIG 1 -4.481 2.448 -0.892 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -2.255 1.893 -0.181 0.00 0.00 +0.098 C ATOM 11 C LIG 1 -1.529 0.561 -0.069 0.00 0.00 +0.039 C ENDBRANCH 2 3 BRANCH 2 12 ATOM 12 S LIG 1 1.281 -1.151 -1.737 0.00 0.00 +0.061 S ATOM 13 O LIG 1 1.763 -2.506 -1.891 0.00 0.00 -0.153 OA ATOM 14 O LIG 1 1.530 -0.140 -2.742 0.00 0.00 -0.153 OA BRANCH 12 15 ATOM 15 C LIG 1 1.954 -0.536 -0.203 0.00 0.00 +0.106 A ATOM 16 C LIG 1 2.266 0.821 -0.075 0.00 0.00 +0.030 A ATOM 17 C LIG 1 2.819 1.292 1.119 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.074 0.406 2.174 0.00 0.00 +0.052 A ATOM 19 C LIG 1 2.781 -0.956 2.028 0.00 0.00 +0.021 A ATOM 20 C LIG 1 2.228 -1.431 0.837 0.00 0.00 +0.030 A BRANCH 18 21 ATOM 21 C LIG 1 3.641 0.892 3.399 0.00 0.00 +0.099 C ATOM 22 N LIG 1 4.090 1.288 4.393 0.00 0.00 -0.191 NA ENDBRANCH 18 21 ENDBRANCH 12 15 ENDBRANCH 2 12 TORSDOF 4