REMARK Name = BDB005897 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.565 0.448 -0.778 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.720 1.776 -0.414 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -1.995 1.812 0.148 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.495 2.991 0.698 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -1.655 4.088 0.643 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -0.418 4.073 0.087 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -2.611 0.595 0.063 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 0.072 2.928 -0.464 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.765 -0.200 -0.545 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -1.962 -1.508 -0.872 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -2.989 -2.205 -0.064 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.302 -3.565 -0.704 0.00 0.00 +0.139 C ATOM 13 C LIG 1 -4.105 -4.263 0.380 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -3.454 -3.796 1.689 0.00 0.00 +0.004 C ATOM 15 O LIG 1 -3.999 -3.439 -1.941 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -3.586 -2.257 -2.658 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -2.530 -2.623 1.325 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -2.148 -1.786 -2.330 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 8 19 ATOM 19 C LIG 1 1.386 3.034 -1.072 0.00 0.00 +0.022 A ATOM 20 C LIG 1 2.543 3.180 -0.295 0.00 0.00 +0.033 A ATOM 21 C LIG 1 3.786 3.276 -0.913 0.00 0.00 +0.060 A ATOM 22 CL LIG 1 5.215 3.421 0.023 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 3.840 3.239 -2.297 0.00 0.00 +0.130 A ATOM 24 N LIG 1 2.747 3.120 -3.087 0.00 0.00 -0.261 NA ATOM 25 C LIG 1 1.551 3.038 -2.457 0.00 0.00 +0.120 A ENDBRANCH 8 19 BRANCH 5 26 ATOM 26 C LIG 1 -2.053 5.373 1.185 0.00 0.00 +0.198 A ATOM 27 N LIG 1 -1.260 6.484 1.132 0.00 0.00 -0.238 N ATOM 28 H LIG 1 -0.335 6.581 0.733 0.00 0.00 +0.192 HD ATOM 29 N LIG 1 -1.875 7.526 1.705 0.00 0.00 -0.046 NA ATOM 30 N LIG 1 -3.045 7.051 2.109 0.00 0.00 -0.023 NA ATOM 31 N LIG 1 -3.172 5.717 1.794 0.00 0.00 -0.107 NA ENDBRANCH 5 26 BRANCH 1 32 ATOM 32 C LIG 1 0.657 -0.196 -1.230 0.00 0.00 +0.128 C BRANCH 32 37 ATOM 33 C LIG 1 4.700 -2.371 2.410 0.00 0.00 +0.007 C ATOM 34 C LIG 1 3.645 -2.154 1.326 0.00 0.00 -0.014 C ATOM 35 C LIG 1 4.104 -1.083 0.331 0.00 0.00 +0.003 C ATOM 36 C LIG 1 3.044 -0.818 -0.735 0.00 0.00 +0.005 C ATOM 37 C LIG 1 1.694 -0.426 -0.114 0.00 0.00 +0.009 C ATOM 38 C LIG 1 1.236 -1.498 0.887 0.00 0.00 +0.005 C ATOM 39 C LIG 1 2.298 -1.774 1.950 0.00 0.00 +0.003 C ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 5