REMARK Name = BDB011060 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.718 -1.159 -0.174 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.248 0.116 -0.494 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.121 1.038 0.067 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -1.961 0.270 0.853 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -2.925 0.755 1.650 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.997 2.090 1.615 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.253 2.932 0.874 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.303 2.419 0.059 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -1.703 -1.050 0.712 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.026 2.690 2.493 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.796 1.887 3.246 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.764 0.882 3.296 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.628 2.680 3.933 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.479 2.310 4.726 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.363 3.984 3.596 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.296 3.946 2.640 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.590 3.380 -0.762 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.262 4.337 -0.196 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.936 5.237 -1.015 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 2.003 6.400 -0.342 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.735 5.163 -2.385 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.088 4.264 -2.975 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.744 3.413 -2.150 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.190 -2.531 -0.647 0.00 0.00 +0.152 C ATOM 25 C LIG 1 0.451 -2.532 -2.047 0.00 0.00 +0.055 C BRANCH 24 27 ATOM 26 C LIG 1 -2.521 -3.382 -1.391 0.00 0.00 +0.126 A ATOM 27 C LIG 1 -1.298 -3.614 -0.725 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -1.079 -4.904 -0.196 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -2.049 -5.904 -0.285 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -3.252 -5.649 -0.932 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -3.483 -4.396 -1.496 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 -3.988 -1.598 -1.784 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -2.701 -2.171 -2.016 0.00 0.00 -0.495 OA ENDBRANCH 26 33 ENDBRANCH 24 27 BRANCH 24 34 ATOM 34 O LIG 1 0.889 -2.921 0.244 0.00 0.00 -0.364 OA ATOM 35 C LIG 1 0.632 -2.815 1.643 0.00 0.00 +0.195 C ENDBRANCH 24 34 ENDBRANCH 1 24 BRANCH 2 36 ATOM 36 C LIG 1 0.982 0.452 -1.191 0.00 0.00 +0.127 C BRANCH 36 37 ATOM 37 C LIG 1 2.275 0.172 -0.403 0.00 0.00 +0.009 C ATOM 38 C LIG 1 2.365 1.018 0.878 0.00 0.00 +0.005 C ATOM 39 C LIG 1 3.680 0.785 1.620 0.00 0.00 +0.003 C ATOM 40 C LIG 1 4.893 1.044 0.720 0.00 0.00 -0.014 C ATOM 41 C LIG 1 6.193 0.757 1.470 0.00 0.00 +0.007 C ATOM 42 C LIG 1 4.809 0.203 -0.559 0.00 0.00 +0.003 C ATOM 43 C LIG 1 3.495 0.436 -1.301 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 8