REMARK Name = BDB036893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.866 -2.055 0.802 0.00 0.00 +0.059 S ATOM 2 O LIG 1 1.490 -2.638 1.966 0.00 0.00 -0.153 OA ATOM 3 O LIG 1 0.491 -2.845 -0.349 0.00 0.00 -0.153 OA ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 2.957 0.498 -1.555 0.00 0.00 +0.054 A ATOM 5 C LIG 1 2.122 -0.540 -1.129 0.00 0.00 +0.047 A ATOM 6 C LIG 1 1.909 -0.731 0.241 0.00 0.00 +0.106 A ATOM 7 C LIG 1 2.542 0.084 1.185 0.00 0.00 +0.028 A ATOM 8 C LIG 1 3.373 1.117 0.754 0.00 0.00 +0.003 A ATOM 9 C LIG 1 3.578 1.326 -0.612 0.00 0.00 +0.019 A BRANCH 4 11 ATOM 10 N LIG 1 3.334 0.900 -4.090 0.00 0.00 -0.191 NA ATOM 11 C LIG 1 3.173 0.717 -2.955 0.00 0.00 +0.099 C ENDBRANCH 4 11 ENDBRANCH 1 6 BRANCH 1 12 ATOM 12 N LIG 1 -0.512 -1.261 1.330 0.00 0.00 -0.178 NA ATOM 13 H LIG 1 -0.392 -0.831 2.251 0.00 0.00 +0.149 HD BRANCH 12 14 ATOM 14 C LIG 1 -1.317 -0.507 0.356 0.00 0.00 +0.163 C ATOM 15 C LIG 1 -1.337 0.967 0.751 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -0.495 1.467 1.495 0.00 0.00 -0.274 OA ATOM 17 N LIG 1 -2.365 1.716 0.235 0.00 0.00 -0.255 N ATOM 18 H LIG 1 -2.384 2.687 0.521 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 -3.561 1.233 -0.233 0.00 0.00 +0.219 C ATOM 20 O LIG 1 -4.525 1.977 -0.384 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 -3.607 -0.237 -0.578 0.00 0.00 +0.098 C ATOM 22 C LIG 1 -2.741 -1.050 0.372 0.00 0.00 +0.039 C ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 4