REMARK Name = BDB062779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.049 2.688 1.853 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.168 1.622 0.958 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.158 1.575 -0.051 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.250 0.417 -0.984 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -1.551 -0.735 -0.618 0.00 0.00 -0.332 N ATOM 6 H LIG 1 -1.444 -0.831 0.393 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -1.569 -2.050 -1.272 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -1.234 -2.007 -2.778 0.00 0.00 +0.300 C ATOM 9 F LIG 1 0.134 -1.922 -2.921 0.00 0.00 -0.200 F ATOM 10 F LIG 1 -1.574 -3.193 -3.367 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -1.845 -0.854 -3.564 0.00 0.00 +0.306 C ATOM 12 O LIG 1 -3.116 -0.426 -3.076 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 -3.005 0.558 -2.097 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -3.868 1.770 -2.309 0.00 0.00 +0.295 A ATOM 15 N LIG 1 -3.931 2.707 -1.288 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -4.807 3.857 -1.468 0.00 0.00 +0.152 C ATOM 17 O LIG 1 -4.494 1.883 -3.364 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 -3.037 2.659 -0.181 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -2.977 3.696 0.761 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -2.009 3.699 1.772 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 -2.751 -2.924 -0.902 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -4.212 -2.523 -0.927 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -3.523 -2.746 0.396 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 -0.083 2.746 2.879 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.027 3.673 3.299 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 2.824 0.667 2.158 0.00 0.00 +0.220 A ATOM 27 N LIG 1 1.621 1.258 2.030 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 1.187 2.107 2.988 0.00 0.00 +0.147 A ATOM 29 C LIG 1 1.953 2.349 4.121 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 1.471 3.421 5.381 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 3.163 1.705 4.182 0.00 0.00 +0.137 A ATOM 32 N LIG 1 3.617 0.878 3.220 0.00 0.00 -0.221 NA BRANCH 26 36 ATOM 33 C LIG 1 6.485 -1.819 -0.018 0.00 0.00 +0.009 C ATOM 34 C LIG 1 5.060 -1.273 -0.090 0.00 0.00 +0.006 C ATOM 35 C LIG 1 4.593 -0.767 1.283 0.00 0.00 +0.111 C ATOM 36 N LIG 1 3.271 -0.167 1.152 0.00 0.00 -0.297 N ATOM 37 C LIG 1 2.277 -0.801 0.287 0.00 0.00 +0.139 C ATOM 38 C LIG 1 2.686 -2.241 -0.070 0.00 0.00 +0.132 C ATOM 39 C LIG 1 4.093 -2.321 -0.669 0.00 0.00 +0.037 C BRANCH 38 40 ATOM 40 O LIG 1 1.754 -2.858 -0.958 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 1.698 -2.326 -1.774 0.00 0.00 +0.210 HD ENDBRANCH 38 40 ENDBRANCH 26 36 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 5