REMARK Name = BDB010219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.806 -0.487 0.514 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.466 -0.230 0.796 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.140 -0.831 1.889 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.464 -0.525 1.964 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.698 0.279 0.956 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.493 -1.638 2.753 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.785 -1.779 2.456 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.529 0.572 0.277 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.460 -1.259 1.402 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -2.598 -2.625 3.359 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.907 -2.781 3.100 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.426 -2.375 2.341 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.401 -3.581 4.053 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.561 -3.948 4.147 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.381 -3.920 4.907 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.205 -3.266 4.411 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 N LIG 1 2.895 0.812 0.600 0.00 0.00 -0.298 N ATOM 18 C LIG 1 3.633 0.224 -0.544 0.00 0.00 +0.081 C ATOM 19 C LIG 1 5.005 0.897 -0.405 0.00 0.00 +0.024 C ATOM 20 C LIG 1 5.240 0.896 1.095 0.00 0.00 +0.021 C ATOM 21 C LIG 1 3.847 1.097 1.692 0.00 0.00 +0.108 C BRANCH 18 22 ATOM 22 C LIG 1 3.701 -1.323 -0.487 0.00 0.00 +0.059 C BRANCH 22 23 ATOM 23 C LIG 1 4.429 -1.935 -1.656 0.00 0.00 -0.028 A ATOM 24 C LIG 1 3.899 -1.884 -2.942 0.00 0.00 +0.114 A ATOM 25 N LIG 1 4.504 -2.398 -4.035 0.00 0.00 -0.263 NA ATOM 26 C LIG 1 5.692 -3.009 -3.838 0.00 0.00 +0.111 A ATOM 27 C LIG 1 6.302 -3.124 -2.600 0.00 0.00 +0.020 A ATOM 28 C LIG 1 5.658 -2.578 -1.494 0.00 0.00 +0.006 A ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 5 17 BRANCH 1 29 ATOM 29 N LIG 1 -2.441 -0.007 -0.621 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -1.825 -0.044 -1.426 0.00 0.00 +0.148 HD BRANCH 29 32 ATOM 31 C LIG 1 -4.825 0.200 0.023 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -3.819 -0.374 -0.975 0.00 0.00 +0.072 C BRANCH 32 33 ATOM 33 C LIG 1 -4.030 -1.882 -1.178 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -3.159 -2.576 -2.264 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -4.319 -2.375 -3.255 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -5.261 -2.290 -2.040 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 8 37 ATOM 37 C LIG 1 0.372 1.651 -0.685 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 -0.058 2.938 -0.021 0.00 0.00 -0.028 A ATOM 39 C LIG 1 0.897 3.791 0.552 0.00 0.00 +0.006 A ATOM 40 C LIG 1 0.509 4.975 1.184 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -0.844 5.330 1.263 0.00 0.00 +0.055 A ATOM 42 C LIG 1 -1.799 4.480 0.686 0.00 0.00 +0.013 A ATOM 43 C LIG 1 -1.410 3.296 0.054 0.00 0.00 +0.006 A BRANCH 41 44 ATOM 44 C LIG 1 -1.277 6.611 1.933 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -0.298 7.191 2.683 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -1.667 7.557 1.034 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -2.335 6.436 2.773 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 10