REMARK Name = BDB036874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.051 0.566 -1.548 0.00 0.00 +0.133 C ATOM 2 N LIG 1 -0.359 -0.097 -0.312 0.00 0.00 -0.289 N ATOM 3 C LIG 1 0.527 -0.508 0.682 0.00 0.00 +0.250 C ATOM 4 O LIG 1 0.161 -0.845 1.807 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.800 -0.258 -0.042 0.00 0.00 +0.163 C ATOM 6 C LIG 1 -2.671 -0.633 -1.257 0.00 0.00 +0.240 C ATOM 7 O LIG 1 -2.242 -1.152 -2.285 0.00 0.00 -0.273 OA ATOM 8 N LIG 1 -4.021 -0.396 -1.123 0.00 0.00 -0.255 N ATOM 9 H LIG 1 -4.588 -0.645 -1.921 0.00 0.00 +0.158 HD ATOM 10 C LIG 1 -4.649 0.352 -0.160 0.00 0.00 +0.219 C ATOM 11 O LIG 1 -5.839 0.634 -0.256 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -3.812 0.767 1.025 0.00 0.00 +0.098 C ATOM 13 C LIG 1 -2.365 1.001 0.623 0.00 0.00 +0.041 C ENDBRANCH 2 5 BRANCH 3 14 ATOM 14 C LIG 1 1.977 -0.516 0.423 0.00 0.00 +0.073 A ATOM 15 C LIG 1 2.522 -1.261 -0.621 0.00 0.00 +0.136 A ATOM 16 F LIG 1 1.739 -1.972 -1.443 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.899 -1.288 -0.824 0.00 0.00 +0.040 A ATOM 18 C LIG 1 4.742 -0.577 0.035 0.00 0.00 +0.022 A ATOM 19 C LIG 1 4.204 0.154 1.104 0.00 0.00 +0.053 A ATOM 20 C LIG 1 2.819 0.179 1.302 0.00 0.00 +0.034 A BRANCH 19 21 ATOM 21 C LIG 1 5.071 0.873 1.991 0.00 0.00 +0.099 C ATOM 22 N LIG 1 5.775 1.461 2.702 0.00 0.00 -0.191 NA ENDBRANCH 19 21 ENDBRANCH 3 14 TORSDOF 3