REMARK Name = BDB004495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.907 -1.864 -0.168 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.472 -1.426 0.099 0.00 0.00 +0.192 C ATOM 3 C LIG 1 -0.791 -2.228 1.356 0.00 0.00 +0.019 A ATOM 4 C LIG 1 0.349 -2.899 1.792 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.368 -3.711 2.913 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -0.824 -3.857 3.622 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.994 -3.212 3.187 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -1.986 -2.401 2.046 0.00 0.00 +0.009 A ATOM 9 C LIG 1 1.425 -2.658 0.834 0.00 0.00 +0.250 C ATOM 10 O LIG 1 2.542 -3.133 0.929 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.380 -1.778 -1.095 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.683 -3.121 -1.403 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.485 -3.449 -2.501 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.986 -2.440 -3.318 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.969 -2.842 -4.671 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.686 -1.108 -3.051 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.885 -0.781 -1.952 0.00 0.00 +0.010 A ENDBRANCH 2 11 BRANCH 1 18 ATOM 18 C LIG 1 1.695 -1.430 -1.307 0.00 0.00 +0.146 C BRANCH 18 22 ATOM 19 C LIG 1 3.537 2.466 -0.891 0.00 0.00 +0.120 A ATOM 20 C LIG 1 2.622 2.225 -1.915 0.00 0.00 +0.046 A ATOM 21 C LIG 1 2.025 0.965 -2.044 0.00 0.00 +0.009 A ATOM 22 C LIG 1 2.329 -0.069 -1.149 0.00 0.00 -0.030 A ATOM 23 C LIG 1 3.261 0.177 -0.135 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.857 1.434 -0.008 0.00 0.00 +0.046 A BRANCH 19 26 ATOM 25 C LIG 1 3.842 4.746 -1.484 0.00 0.00 +0.277 C ATOM 26 O LIG 1 4.185 3.647 -0.651 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 2 27 ATOM 27 O LIG 1 -0.391 -0.016 0.326 0.00 0.00 -0.347 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.411 0.572 1.132 0.00 0.00 +0.172 C BRANCH 28 29 ATOM 29 C LIG 1 -1.355 2.091 1.083 0.00 0.00 +0.017 C ATOM 30 C LIG 1 0.001 2.766 1.161 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -0.774 2.799 -0.127 0.00 0.00 +0.012 C BRANCH 29 32 ATOM 32 C LIG 1 -2.518 2.759 1.776 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 O LIG 1 -2.562 2.339 3.131 0.00 0.00 -0.394 OA ATOM 34 H LIG 1 -3.179 2.933 3.592 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 9