REMARK Name = BDB006816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.069 1.206 -0.996 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -0.557 2.627 -0.881 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -2.013 2.679 -1.330 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -2.838 1.745 -0.572 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -4.160 2.095 -0.310 0.00 0.00 +0.248 C ATOM 6 O LIG 1 -4.717 3.086 -0.775 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -2.222 0.478 -0.171 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -1.047 0.130 -1.077 0.00 0.00 +0.037 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.965 1.207 0.545 0.00 0.00 +0.057 A ATOM 10 C LIG 1 -4.840 1.212 1.940 0.00 0.00 +0.071 A ATOM 11 CL LIG 1 -3.720 2.277 2.724 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -5.652 0.345 2.686 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 -5.572 0.252 4.412 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -6.575 -0.492 2.044 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -6.705 -0.468 0.656 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.904 0.386 -0.096 0.00 0.00 +0.014 A ENDBRANCH 5 9 BRANCH 1 17 ATOM 17 C LIG 1 0.982 1.030 0.220 0.00 0.00 +0.311 C ATOM 18 O LIG 1 1.796 1.856 0.608 0.00 0.00 -0.250 OA BRANCH 17 19 ATOM 19 O LIG 1 0.866 -0.175 0.808 0.00 0.00 -0.480 OA ATOM 20 H LIG 1 1.802 -0.413 1.062 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 1 21 ATOM 21 C LIG 1 0.975 1.127 -2.259 0.00 0.00 +0.073 C BRANCH 21 27 ATOM 22 C LIG 1 3.094 -1.832 -1.604 0.00 0.00 +0.160 A ATOM 23 C LIG 1 2.841 -2.654 -2.704 0.00 0.00 +0.163 A ATOM 24 F LIG 1 3.438 -3.852 -2.809 0.00 0.00 -0.202 F ATOM 25 C LIG 1 1.976 -2.234 -3.707 0.00 0.00 +0.043 A ATOM 26 C LIG 1 1.357 -0.994 -3.590 0.00 0.00 +0.026 A ATOM 27 C LIG 1 1.637 -0.218 -2.472 0.00 0.00 +0.045 A ATOM 28 N LIG 1 2.503 -0.621 -1.510 0.00 0.00 -0.234 NA BRANCH 22 29 ATOM 29 N LIG 1 3.939 -2.317 -0.577 0.00 0.00 -0.281 N ATOM 30 H LIG 1 4.657 -2.907 -0.980 0.00 0.00 +0.155 HD BRANCH 29 36 ATOM 31 C LIG 1 6.185 -1.204 3.685 0.00 0.00 +0.065 C ATOM 32 C LIG 1 5.268 -1.350 2.536 0.00 0.00 +0.035 A ATOM 33 N LIG 1 4.074 -0.692 2.462 0.00 0.00 -0.280 N ATOM 34 H LIG 1 3.677 -0.038 3.130 0.00 0.00 +0.189 HD ATOM 35 N LIG 1 3.364 -0.987 1.360 0.00 0.00 -0.158 NA ATOM 36 C LIG 1 4.168 -1.783 0.644 0.00 0.00 +0.146 A ATOM 37 C LIG 1 5.354 -2.073 1.367 0.00 0.00 +0.068 A ENDBRANCH 29 36 ENDBRANCH 22 29 ENDBRANCH 21 27 ENDBRANCH 1 21 TORSDOF 7