REMARK Name = BDB003526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.871 0.834 0.011 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.395 1.504 1.119 0.00 0.00 +0.121 C ATOM 3 S LIG 1 -2.263 2.369 2.249 0.00 0.00 -0.027 S ATOM 4 S LIG 1 0.351 1.317 1.224 0.00 0.00 -0.061 S ATOM 5 C LIG 1 0.421 0.309 -0.163 0.00 0.00 +0.077 C ATOM 6 C LIG 1 1.495 -0.285 -0.701 0.00 0.00 +0.031 C ATOM 7 C LIG 1 -0.941 0.118 -0.725 0.00 0.00 +0.258 C ATOM 8 O LIG 1 -1.188 -0.599 -1.684 0.00 0.00 -0.269 OA ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 2.874 -0.189 -0.211 0.00 0.00 +0.012 A ATOM 10 C LIG 1 3.531 -1.338 0.251 0.00 0.00 +0.133 A ATOM 11 F LIG 1 2.891 -2.518 0.262 0.00 0.00 -0.205 F ATOM 12 C LIG 1 4.842 -1.288 0.709 0.00 0.00 +0.077 A ATOM 13 C LIG 1 5.510 -0.072 0.697 0.00 0.00 +0.126 A ATOM 14 F LIG 1 6.774 -0.009 1.134 0.00 0.00 -0.205 F ATOM 15 C LIG 1 4.888 1.085 0.234 0.00 0.00 +0.039 A ATOM 16 C LIG 1 3.570 1.028 -0.225 0.00 0.00 +0.013 A ENDBRANCH 6 9 BRANCH 1 17 ATOM 17 C LIG 1 -3.279 0.772 -0.395 0.00 0.00 +0.126 C BRANCH 17 18 ATOM 18 C LIG 1 -3.976 -0.465 0.167 0.00 0.00 +0.140 C BRANCH 18 20 ATOM 19 O LIG 1 -5.981 0.388 -0.888 0.00 0.00 -0.251 OA ATOM 20 C LIG 1 -5.416 -0.500 -0.269 0.00 0.00 +0.306 C BRANCH 20 21 ATOM 21 O LIG 1 -6.049 -1.632 0.112 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 -5.487 -2.266 0.598 0.00 0.00 +0.295 HD ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 5