REMARK Name = BDB022205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.536 -0.782 1.029 0.00 0.00 +0.042 A ATOM 2 C LIG 1 0.609 0.347 0.734 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.781 0.130 0.658 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.611 1.217 0.338 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.088 2.499 0.131 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.277 2.741 0.237 0.00 0.00 +0.032 A ATOM 7 N LIG 1 -1.306 -1.173 0.924 0.00 0.00 -0.308 N ATOM 8 C LIG 1 -0.472 -2.226 1.278 0.00 0.00 +0.254 A ATOM 9 O LIG 1 -0.868 -3.358 1.552 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 1.108 1.657 0.547 0.00 0.00 +0.035 A ATOM 11 C LIG 1 0.980 -1.968 1.305 0.00 0.00 +0.093 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 2.905 -0.511 0.966 0.00 0.00 -0.334 N ATOM 13 H LIG 1 3.106 -0.027 0.088 0.00 0.00 +0.147 HD BRANCH 12 15 ATOM 14 C LIG 1 4.076 -1.858 2.701 0.00 0.00 +0.036 C ATOM 15 C LIG 1 4.031 -1.438 1.232 0.00 0.00 +0.135 C BRANCH 15 16 ATOM 16 C LIG 1 4.110 -2.580 0.219 0.00 0.00 +0.149 A ATOM 17 N LIG 1 4.304 -2.232 -1.075 0.00 0.00 -0.238 NA ATOM 18 C LIG 1 4.325 -3.238 -1.971 0.00 0.00 +0.114 A ATOM 19 C LIG 1 4.165 -4.560 -1.633 0.00 0.00 +0.039 A ATOM 20 C LIG 1 3.980 -4.812 -0.296 0.00 0.00 +0.114 A ATOM 21 N LIG 1 3.951 -3.851 0.646 0.00 0.00 -0.238 NA ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 6 22 ATOM 22 N LIG 1 0.846 4.021 0.101 0.00 0.00 -0.313 N ATOM 23 H LIG 1 1.818 3.992 -0.200 0.00 0.00 +0.152 HD BRANCH 22 24 ATOM 24 C LIG 1 0.308 5.313 0.298 0.00 0.00 +0.053 A ATOM 25 C LIG 1 0.775 6.418 -0.438 0.00 0.00 +0.110 A ATOM 26 C LIG 1 0.169 7.650 -0.227 0.00 0.00 +0.148 A ATOM 27 CL LIG 1 0.637 9.086 -1.057 0.00 0.00 -0.061 Cl ATOM 28 N LIG 1 -0.845 7.864 0.641 0.00 0.00 -0.242 NA ATOM 29 C LIG 1 -1.279 6.797 1.336 0.00 0.00 +0.114 A ATOM 30 C LIG 1 -0.747 5.526 1.196 0.00 0.00 +0.044 A BRANCH 25 31 ATOM 31 C LIG 1 1.839 6.279 -1.380 0.00 0.00 +0.104 C ATOM 32 N LIG 1 2.719 6.115 -2.119 0.00 0.00 -0.191 NA ENDBRANCH 25 31 ENDBRANCH 22 24 ENDBRANCH 6 22 BRANCH 7 33 ATOM 33 C LIG 1 -2.738 -1.469 0.867 0.00 0.00 +0.129 C BRANCH 33 34 ATOM 34 C LIG 1 -3.170 -2.166 -0.438 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -4.631 -2.643 -0.327 0.00 0.00 +0.033 C ATOM 36 C LIG 1 -5.330 -2.720 -1.681 0.00 0.00 +0.160 C ATOM 37 O LIG 1 -4.401 -3.074 -2.696 0.00 0.00 -0.380 OA ATOM 38 C LIG 1 -3.437 -2.049 -2.943 0.00 0.00 +0.160 C ATOM 39 C LIG 1 -3.011 -1.292 -1.684 0.00 0.00 +0.033 C ENDBRANCH 33 34 ENDBRANCH 7 33 TORSDOF 8