REMARK Name = BDB049918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.579 0.376 0.590 0.00 0.00 +0.062 A ATOM 2 C LIG 1 1.326 -0.163 0.272 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.130 -1.486 -0.097 0.00 0.00 +0.090 A ATOM 4 N LIG 1 -0.198 -1.736 -0.343 0.00 0.00 -0.231 NA ATOM 5 C LIG 1 -0.815 -0.587 -0.142 0.00 0.00 +0.128 A ATOM 6 C LIG 1 2.234 -2.347 -0.169 0.00 0.00 +0.030 A ATOM 7 C LIG 1 3.505 -1.837 0.126 0.00 0.00 +0.003 A ATOM 8 N LIG 1 0.069 0.390 0.230 0.00 0.00 -0.340 N ATOM 9 H LIG 1 -0.138 1.361 0.431 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 3.676 -0.498 0.496 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 3.850 2.252 1.514 0.00 0.00 -0.325 N ATOM 12 H LIG 1 3.850 3.201 1.866 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 4.577 1.637 1.847 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 2.675 1.805 0.982 0.00 0.00 +0.244 C ATOM 15 O LIG 1 1.714 2.559 0.863 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 5 16 ATOM 16 C LIG 1 -2.346 -0.385 -0.313 0.00 0.00 +0.075 C ATOM 17 C LIG 1 -2.817 0.780 -1.205 0.00 0.00 +0.030 C ATOM 18 C LIG 1 -3.937 1.056 -0.178 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -3.115 0.258 0.858 0.00 0.00 +0.030 C BRANCH 16 20 ATOM 20 N LIG 1 -3.033 -1.612 -0.723 0.00 0.00 -0.319 NA ATOM 21 H LIG 1 -2.628 -1.974 -1.589 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 -2.840 -2.366 -0.061 0.00 0.00 +0.119 HD ENDBRANCH 16 20 ENDBRANCH 5 16 TORSDOF 3