REMARK Name = BDB005678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.850 1.355 0.370 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.589 0.244 -0.417 0.00 0.00 -0.310 N ATOM 3 C LIG 1 1.546 -0.714 -0.122 0.00 0.00 +0.096 A ATOM 4 C LIG 1 2.218 -0.176 0.972 0.00 0.00 +0.095 A ATOM 5 C LIG 1 3.211 -0.899 1.632 0.00 0.00 +0.061 A ATOM 6 C LIG 1 3.472 -2.160 1.129 0.00 0.00 +0.112 A ATOM 7 N LIG 1 2.846 -2.681 0.048 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 1.894 -1.976 -0.617 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.778 1.085 1.257 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -1.546 3.301 1.827 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -0.048 3.289 1.511 0.00 0.00 +0.099 C ATOM 12 N LIG 1 0.174 2.533 0.242 0.00 0.00 -0.291 N ATOM 13 C LIG 1 0.486 3.382 -0.946 0.00 0.00 +0.099 C ATOM 14 C LIG 1 1.991 3.539 -1.201 0.00 0.00 +0.030 C ATOM 15 C LIG 1 -0.212 4.753 -0.827 0.00 0.00 +0.182 C ATOM 16 O LIG 1 0.114 5.508 0.342 0.00 0.00 -0.376 OA ATOM 17 C LIG 1 0.532 4.715 1.456 0.00 0.00 +0.182 C ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 4.488 -3.044 1.751 0.00 0.00 +0.201 A ATOM 19 N LIG 1 5.342 -2.590 2.684 0.00 0.00 -0.270 N ATOM 20 H LIG 1 5.468 -1.671 3.066 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 6.131 -3.622 3.021 0.00 0.00 +0.440 A ATOM 22 O LIG 1 7.043 -3.579 3.831 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 5.744 -4.722 2.304 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 4.661 -4.296 1.474 0.00 0.00 -0.053 NA ENDBRANCH 6 18 BRANCH 8 25 ATOM 25 C LIG 1 1.359 -2.608 -1.810 0.00 0.00 +0.022 A ATOM 26 C LIG 1 0.648 -3.814 -1.744 0.00 0.00 +0.033 A ATOM 27 C LIG 1 0.145 -4.386 -2.908 0.00 0.00 +0.060 A ATOM 28 CL LIG 1 -0.750 -5.849 -2.845 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 0.372 -3.742 -4.114 0.00 0.00 +0.130 A ATOM 30 N LIG 1 1.065 -2.584 -4.229 0.00 0.00 -0.261 NA ATOM 31 C LIG 1 1.558 -2.062 -3.080 0.00 0.00 +0.120 A ENDBRANCH 8 25 BRANCH 2 32 ATOM 32 C LIG 1 -0.582 0.081 -1.263 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 -1.912 -0.056 -0.498 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -1.935 -1.298 0.414 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -3.311 -1.958 0.533 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -4.474 -0.964 0.508 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -4.521 -0.126 1.789 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -4.435 -0.073 -0.747 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -3.090 -0.075 -1.478 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 5