REMARK Name = BDB019850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.791 0.389 -0.659 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -0.431 0.092 -0.523 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.009 -1.238 -0.423 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.951 -2.272 -0.421 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -2.321 -1.989 -0.539 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -2.730 -0.652 -0.666 0.00 0.00 +0.013 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -3.258 3.655 -0.403 0.00 0.00 -0.271 N ATOM 8 N LIG 1 -2.470 3.940 -1.454 0.00 0.00 -0.167 NA ATOM 9 C LIG 1 -1.820 2.786 -1.712 0.00 0.00 +0.173 A ATOM 10 C LIG 1 -2.219 1.767 -0.795 0.00 0.00 +0.032 A ATOM 11 C LIG 1 -3.153 2.365 0.022 0.00 0.00 +0.117 A BRANCH 9 12 ATOM 12 C LIG 1 -0.827 2.644 -2.835 0.00 0.00 +0.437 C ATOM 13 F LIG 1 -1.117 1.580 -3.635 0.00 0.00 -0.164 F ATOM 14 F LIG 1 0.436 2.426 -2.366 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -0.753 3.730 -3.649 0.00 0.00 -0.164 F ENDBRANCH 9 12 BRANCH 7 17 ATOM 16 C LIG 1 -3.367 5.570 1.143 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -4.111 4.687 0.158 0.00 0.00 +0.140 C ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 1.430 -1.581 -0.280 0.00 0.00 +0.245 C ATOM 19 N LIG 1 2.313 -0.768 -0.953 0.00 0.00 -0.304 N ATOM 20 H LIG 1 1.978 -0.032 -1.557 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 1.762 -2.550 0.391 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 3.748 -0.925 -0.822 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 4.288 -0.156 0.375 0.00 0.00 -0.025 A ATOM 24 C LIG 1 3.794 1.109 0.740 0.00 0.00 +0.027 A ATOM 25 C LIG 1 4.309 1.793 1.847 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 3.632 3.339 2.217 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 5.334 1.220 2.605 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 6.019 2.006 3.982 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 5.837 -0.034 2.253 0.00 0.00 +0.022 A ATOM 30 C LIG 1 5.319 -0.715 1.148 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 4.383 -0.562 -2.145 0.00 0.00 +0.014 C ATOM 32 C LIG 1 4.394 0.846 -2.701 0.00 0.00 +0.006 C ATOM 33 C LIG 1 5.688 0.190 -2.300 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 5 34 ATOM 34 C LIG 1 -3.338 -3.111 -0.550 0.00 0.00 +0.144 C BRANCH 34 35 ATOM 35 N LIG 1 -3.263 -3.928 0.649 0.00 0.00 -0.278 N ATOM 36 C LIG 1 -3.861 -5.156 0.729 0.00 0.00 +0.278 C ATOM 37 N LIG 1 -4.173 -5.987 -0.189 0.00 0.00 -0.253 NA ATOM 38 H LIG 1 -3.866 -5.641 -1.094 0.00 0.00 +0.191 HD ATOM 39 O LIG 1 -4.157 -5.471 2.021 0.00 0.00 -0.464 OA ATOM 40 C LIG 1 -3.587 -4.460 2.858 0.00 0.00 +0.251 C ATOM 41 C LIG 1 -3.386 -3.272 1.939 0.00 0.00 +0.151 C ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9