REMARK Name = BDB005695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.700 -0.834 0.424 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.592 -0.032 0.630 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.962 1.279 0.372 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.273 1.160 -0.093 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -2.984 2.279 -0.520 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.302 3.475 -0.444 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.034 3.623 0.019 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.343 2.534 0.450 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.701 -0.136 -0.052 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 -4.744 -3.216 1.028 0.00 0.00 +0.009 C ATOM 11 C LIG 1 -3.390 -3.869 0.742 0.00 0.00 +0.008 C ATOM 12 C LIG 1 -2.535 -3.011 -0.212 0.00 0.00 +0.076 C ATOM 13 C LIG 1 -1.627 -3.876 -1.089 0.00 0.00 +0.028 C ATOM 14 N LIG 1 -1.671 -2.174 0.663 0.00 0.00 -0.298 N ATOM 15 C LIG 1 -1.888 -2.570 2.068 0.00 0.00 +0.108 C ATOM 16 C LIG 1 -2.524 -3.950 1.994 0.00 0.00 +0.024 C ENDBRANCH 1 14 BRANCH 6 17 ATOM 17 C LIG 1 -2.955 4.722 -0.877 0.00 0.00 +0.201 A ATOM 18 N LIG 1 -2.284 5.877 -0.784 0.00 0.00 -0.270 N ATOM 19 H LIG 1 -1.348 6.005 -0.436 0.00 0.00 +0.174 HD ATOM 20 C LIG 1 -3.099 6.837 -1.237 0.00 0.00 +0.440 A ATOM 21 O LIG 1 -2.840 8.028 -1.307 0.00 0.00 -0.221 OA ATOM 22 O LIG 1 -4.286 6.255 -1.613 0.00 0.00 -0.295 OA ATOM 23 N LIG 1 -4.147 4.851 -1.357 0.00 0.00 -0.053 NA ENDBRANCH 6 17 BRANCH 8 24 ATOM 24 C LIG 1 0.982 2.802 0.976 0.00 0.00 +0.022 A ATOM 25 C LIG 1 2.051 3.135 0.134 0.00 0.00 +0.033 A ATOM 26 C LIG 1 3.311 3.373 0.675 0.00 0.00 +0.060 A ATOM 27 CL LIG 1 4.639 3.749 -0.343 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 3.467 3.285 2.049 0.00 0.00 +0.130 A ATOM 29 N LIG 1 2.459 2.984 2.902 0.00 0.00 -0.261 NA ATOM 30 C LIG 1 1.242 2.766 2.346 0.00 0.00 +0.120 A ENDBRANCH 8 24 BRANCH 2 31 ATOM 31 C LIG 1 0.729 -0.533 0.967 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LIG 1 1.436 -1.321 -0.158 0.00 0.00 +0.009 C ATOM 33 C LIG 1 2.817 -1.818 0.320 0.00 0.00 +0.005 C ATOM 34 C LIG 1 3.941 -0.861 -0.069 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.049 -0.680 -1.595 0.00 0.00 -0.014 C ATOM 36 C LIG 1 5.149 -1.563 -2.186 0.00 0.00 +0.007 C ATOM 37 C LIG 1 2.716 -0.943 -2.316 0.00 0.00 +0.003 C ATOM 38 C LIG 1 1.533 -0.505 -1.462 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 5