REMARK Name = BDB052108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.958 1.254 0.749 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.601 0.879 2.022 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.502 1.544 2.715 0.00 0.00 +0.132 C ATOM 4 C LIG 1 0.294 1.177 4.187 0.00 0.00 +0.031 C ATOM 5 C LIG 1 -0.426 -0.167 4.128 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -1.322 -0.022 2.907 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -0.427 2.223 0.191 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.815 1.018 2.179 0.00 0.00 +0.099 A ATOM 9 S LIG 1 3.137 2.096 1.935 0.00 0.00 -0.078 S ATOM 10 C LIG 1 4.069 0.800 1.312 0.00 0.00 +0.075 A ATOM 11 C LIG 1 3.319 -0.359 1.322 0.00 0.00 +0.079 A ATOM 12 N LIG 1 2.055 -0.243 1.865 0.00 0.00 -0.242 NA BRANCH 11 13 ATOM 13 C LIG 1 3.820 -1.639 0.846 0.00 0.00 +0.009 A ATOM 14 C LIG 1 4.111 -1.882 -0.526 0.00 0.00 -0.009 A ATOM 15 C LIG 1 4.621 -3.155 -0.887 0.00 0.00 -0.017 A ATOM 16 C LIG 1 4.925 -3.435 -2.230 0.00 0.00 +0.008 A ATOM 17 C LIG 1 4.723 -2.482 -3.227 0.00 0.00 +0.001 A ATOM 18 C LIG 1 4.209 -1.237 -2.896 0.00 0.00 +0.001 A ATOM 19 C LIG 1 4.811 -4.139 0.096 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.496 -3.893 1.430 0.00 0.00 +0.001 A ATOM 21 C LIG 1 3.904 -0.941 -1.566 0.00 0.00 +0.009 A ATOM 22 C LIG 1 3.999 -2.650 1.803 0.00 0.00 +0.010 A ENDBRANCH 11 13 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 C LIG 1 -2.031 0.421 0.011 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 -1.429 -0.600 -0.988 0.00 0.00 +0.018 C ATOM 25 C LIG 1 -0.400 -0.017 -1.968 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.032 -1.019 -3.068 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -0.188 -2.480 -2.646 0.00 0.00 +0.000 C ATOM 28 C LIG 1 0.089 -2.675 -1.164 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -0.826 -1.827 -0.274 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 31 ATOM 30 C LIG 1 -3.943 1.976 -0.033 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -2.878 1.390 -0.691 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -2.391 1.981 -1.355 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -4.333 1.605 1.074 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -4.567 3.176 -0.783 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -3.869 4.444 -0.291 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 -6.729 4.284 -1.138 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -6.024 3.152 -0.565 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -6.201 3.088 0.441 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 23 31 ENDBRANCH 1 23 TORSDOF 7