REMARK Name = BDB032839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.788 0.665 0.769 0.00 0.00 +0.046 A ATOM 2 C LIG 1 -0.395 0.854 0.938 0.00 0.00 +0.058 A ATOM 3 C LIG 1 0.086 1.994 1.609 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -0.799 2.966 2.069 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -2.166 2.804 1.869 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -2.657 1.662 1.229 0.00 0.00 +0.024 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -3.640 -2.275 -0.723 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -3.555 -0.884 -0.145 0.00 0.00 +0.214 C ATOM 9 N LIG 1 -2.258 -0.523 0.156 0.00 0.00 -0.285 N ATOM 10 H LIG 1 -1.533 -1.224 -0.023 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 -4.565 -0.210 0.024 0.00 0.00 -0.276 OA ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 C LIG 1 0.575 -0.155 0.405 0.00 0.00 +0.251 C ATOM 13 N LIG 1 1.764 0.364 -0.059 0.00 0.00 -0.261 N ATOM 14 H LIG 1 1.917 1.360 -0.112 0.00 0.00 +0.157 HD ATOM 15 O LIG 1 0.229 -1.331 0.366 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 2.754 -0.427 -0.575 0.00 0.00 +0.167 A ATOM 17 S LIG 1 4.100 0.446 -1.163 0.00 0.00 -0.030 S ATOM 18 C LIG 1 4.836 -1.031 -1.593 0.00 0.00 +0.166 A ATOM 19 C LIG 1 4.014 -2.084 -1.261 0.00 0.00 +0.152 A ATOM 20 N LIG 1 2.813 -1.731 -0.671 0.00 0.00 -0.231 NA BRANCH 18 21 ATOM 21 N LIG 1 6.151 -1.206 -2.226 0.00 0.00 -0.022 NA ATOM 22 O LIG 1 6.766 -0.159 -2.455 0.00 0.00 -0.143 OA ENDBRANCH 18 21 ENDBRANCH 13 16 ENDBRANCH 2 12 TORSDOF 4