REMARK Name = BDB008690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.858 -0.730 0.845 0.00 0.00 +0.148 A ATOM 2 N LIG 1 -0.632 -0.436 0.269 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.322 -0.481 1.263 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.397 -0.786 2.406 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.149 -0.953 3.619 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.481 -0.820 3.604 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.265 -0.531 2.537 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.704 -0.337 1.329 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.727 -0.922 2.143 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.893 0.250 -0.229 0.00 0.00 +0.131 A ATOM 11 C LIG 1 -3.117 -0.863 0.115 0.00 0.00 +0.059 A ATOM 12 C LIG 1 -3.570 -2.142 -0.239 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -4.757 -2.308 -0.970 0.00 0.00 -0.047 A ATOM 14 C LIG 1 -5.497 -1.176 -1.336 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -5.065 0.100 -0.971 0.00 0.00 +0.046 A BRANCH 13 16 ATOM 16 C LIG 1 -5.245 -3.689 -1.328 0.00 0.00 +0.032 C ATOM 17 C LIG 1 -6.193 -4.243 -0.274 0.00 0.00 +0.009 C ENDBRANCH 13 16 BRANCH 10 18 ATOM 18 O LIG 1 -3.491 1.515 0.115 0.00 0.00 -0.492 OA BRANCH 18 20 ATOM 19 C LIG 1 -3.429 3.157 1.850 0.00 0.00 +0.048 C ATOM 20 C LIG 1 -4.133 1.915 1.334 0.00 0.00 +0.226 C ENDBRANCH 18 20 ENDBRANCH 10 18 ENDBRANCH 1 11 BRANCH 6 21 ATOM 21 C LIG 1 2.174 -1.012 4.928 0.00 0.00 +0.375 C ATOM 22 O LIG 1 1.653 -1.278 5.999 0.00 0.00 -0.242 OA BRANCH 21 23 ATOM 23 O LIG 1 3.518 -0.859 4.860 0.00 0.00 -0.475 OA ATOM 24 H LIG 1 3.815 -1.015 5.779 0.00 0.00 +0.296 HD ENDBRANCH 21 23 ENDBRANCH 6 21 BRANCH 8 25 ATOM 25 N LIG 1 2.482 -0.019 0.218 0.00 0.00 -0.324 N ATOM 26 H LIG 1 2.070 0.779 -0.257 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 3.929 0.149 0.429 0.00 0.00 +0.072 C ATOM 28 C LIG 1 4.460 1.059 -0.684 0.00 0.00 +0.028 C BRANCH 27 29 ATOM 29 C LIG 1 4.624 -1.220 0.449 0.00 0.00 +0.009 C ATOM 30 C LIG 1 4.619 -2.123 -0.820 0.00 0.00 +0.005 C ATOM 31 C LIG 1 5.984 -2.664 -0.347 0.00 0.00 +0.001 C ATOM 32 C LIG 1 6.176 -1.328 0.404 0.00 0.00 +0.005 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 8 25 BRANCH 2 33 ATOM 33 C LIG 1 -0.388 -0.275 -1.161 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 0.022 1.121 -1.580 0.00 0.00 -0.028 A ATOM 35 C LIG 1 0.815 1.271 -2.729 0.00 0.00 +0.006 A ATOM 36 C LIG 1 1.217 2.537 -3.165 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.820 3.688 -2.471 0.00 0.00 +0.055 A ATOM 38 C LIG 1 0.020 3.542 -1.331 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.381 2.276 -0.897 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 1.271 5.051 -2.935 0.00 0.00 +0.417 C ATOM 41 F LIG 1 2.547 5.328 -2.550 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.504 6.069 -2.454 0.00 0.00 -0.166 F ATOM 43 F LIG 1 1.253 5.181 -4.291 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 12