REMARK Name = BDB005895 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.602 -1.026 0.166 0.00 0.00 +0.110 A ATOM 2 N LIG 1 2.812 -1.638 -0.748 0.00 0.00 -0.241 NA ATOM 3 C LIG 1 1.583 -1.142 -1.041 0.00 0.00 +0.099 A ATOM 4 C LIG 1 1.145 -0.015 -0.337 0.00 0.00 +0.096 A ATOM 5 C LIG 1 1.973 0.610 0.592 0.00 0.00 +0.095 A ATOM 6 N LIG 1 1.371 1.708 1.138 0.00 0.00 -0.214 NA ATOM 7 C LIG 1 0.205 1.812 0.548 0.00 0.00 +0.200 A ATOM 8 N LIG 1 -0.027 0.719 -0.267 0.00 0.00 -0.310 N ATOM 9 C LIG 1 3.245 0.110 0.866 0.00 0.00 +0.061 A ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 8.055 -1.938 1.944 0.00 0.00 +0.175 C ATOM 11 N LIG 1 6.765 -2.284 1.408 0.00 0.00 -0.237 N ATOM 12 C LIG 1 6.645 -2.921 0.176 0.00 0.00 +0.365 A ATOM 13 O LIG 1 7.494 -3.634 -0.339 0.00 0.00 -0.243 OA ATOM 14 N LIG 1 5.437 -2.574 -0.385 0.00 0.00 -0.171 NA ATOM 15 C LIG 1 4.933 -1.657 0.405 0.00 0.00 +0.177 A ATOM 16 N LIG 1 5.730 -1.333 1.496 0.00 0.00 -0.276 N ATOM 17 H LIG 1 5.238 -1.364 2.388 0.00 0.00 +0.189 HD ENDBRANCH 1 15 BRANCH 3 18 ATOM 18 C LIG 1 0.857 -1.831 -2.094 0.00 0.00 +0.022 A ATOM 19 C LIG 1 0.613 -1.234 -3.339 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -0.085 -1.935 -4.318 0.00 0.00 +0.060 A ATOM 21 CL LIG 1 -0.418 -1.207 -5.836 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -0.515 -3.220 -4.034 0.00 0.00 +0.130 A ATOM 23 N LIG 1 -0.289 -3.842 -2.854 0.00 0.00 -0.261 NA ATOM 24 C LIG 1 0.412 -3.142 -1.926 0.00 0.00 +0.120 A ENDBRANCH 3 18 BRANCH 7 25 ATOM 25 N LIG 1 -0.724 2.781 0.748 0.00 0.00 -0.295 N ATOM 26 C LIG 1 -0.995 3.797 -0.310 0.00 0.00 +0.107 C ATOM 27 C LIG 1 -1.368 5.078 0.463 0.00 0.00 +0.026 C ATOM 28 C LIG 1 -1.690 4.591 1.864 0.00 0.00 +0.021 C ATOM 29 C LIG 1 -0.686 3.465 2.046 0.00 0.00 +0.108 C BRANCH 26 30 ATOM 30 C LIG 1 0.145 4.074 -1.298 0.00 0.00 +0.235 C ATOM 31 F LIG 1 1.220 4.607 -0.657 0.00 0.00 -0.247 F ENDBRANCH 26 30 ENDBRANCH 7 25 BRANCH 8 32 ATOM 32 C LIG 1 -1.315 0.358 -0.836 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 -2.017 -0.822 -0.133 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -3.159 -1.337 -1.034 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -4.245 -2.036 -0.227 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -4.931 -1.061 0.747 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -5.594 -1.835 1.887 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -3.965 0.013 1.282 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -2.517 -0.468 1.284 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 6