REMARK Name = BDB030568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.043 0.127 -0.221 0.00 0.00 +0.159 A ATOM 2 C LIG 1 1.088 -0.381 -0.861 0.00 0.00 +0.203 A ATOM 3 F LIG 1 0.994 -0.737 -2.154 0.00 0.00 -0.198 F ATOM 4 C LIG 1 2.270 -0.508 -0.133 0.00 0.00 +0.163 A ATOM 5 N LIG 1 2.289 -0.144 1.171 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 1.153 0.324 1.705 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.015 0.477 1.075 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -1.255 0.195 -0.942 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -1.066 0.558 -1.874 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.366 0.897 -0.292 0.00 0.00 +0.107 C BRANCH 10 14 ATOM 11 N LIG 1 -5.506 0.931 -0.467 0.00 0.00 -0.293 NA ATOM 12 C LIG 1 -5.282 1.381 0.922 0.00 0.00 +0.096 C ATOM 13 C LIG 1 -4.042 0.759 1.608 0.00 0.00 +0.077 C ATOM 14 C LIG 1 -3.164 -0.055 0.630 0.00 0.00 +0.019 C ATOM 15 C LIG 1 -4.015 -1.039 -0.201 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -5.423 -0.530 -0.537 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 C LIG 1 -4.429 -0.050 2.812 0.00 0.00 +0.155 A ATOM 18 N LIG 1 -3.945 0.201 4.036 0.00 0.00 -0.157 NA ATOM 19 N LIG 1 -4.537 -0.756 4.765 0.00 0.00 -0.265 N ATOM 20 H LIG 1 -4.341 -0.820 5.757 0.00 0.00 +0.190 HD ATOM 21 C LIG 1 -5.354 -1.523 3.998 0.00 0.00 +0.216 A ATOM 22 N LIG 1 -5.314 -1.100 2.757 0.00 0.00 -0.219 NA ENDBRANCH 13 17 BRANCH 11 23 ATOM 23 C LIG 1 -6.798 1.451 -0.960 0.00 0.00 +0.180 C BRANCH 23 27 ATOM 24 N LIG 1 -7.761 0.347 -2.928 0.00 0.00 -0.328 N ATOM 25 H LIG 1 -7.737 0.178 -3.925 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -8.002 -0.433 -2.332 0.00 0.00 +0.145 HD ATOM 27 C LIG 1 -6.904 1.317 -2.482 0.00 0.00 +0.225 C ATOM 28 O LIG 1 -6.289 2.015 -3.283 0.00 0.00 -0.275 OA ENDBRANCH 23 27 ENDBRANCH 11 23 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 29 ATOM 29 N LIG 1 3.480 -0.969 -0.711 0.00 0.00 -0.305 N BRANCH 29 30 ATOM 30 C LIG 1 3.548 -1.437 -2.106 0.00 0.00 +0.075 C ATOM 31 C LIG 1 3.575 -0.457 -3.251 0.00 0.00 +0.024 C ATOM 32 C LIG 1 4.789 -1.275 -2.947 0.00 0.00 +0.024 C ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 4.457 -1.538 0.229 0.00 0.00 +0.142 C BRANCH 33 34 ATOM 34 C LIG 1 5.721 -0.703 0.316 0.00 0.00 -0.030 A ATOM 35 C LIG 1 6.979 -1.307 0.175 0.00 0.00 +0.006 A ATOM 36 C LIG 1 8.149 -0.550 0.277 0.00 0.00 +0.013 A ATOM 37 C LIG 1 8.088 0.829 0.523 0.00 0.00 +0.055 A ATOM 38 C LIG 1 6.832 1.430 0.686 0.00 0.00 +0.013 A ATOM 39 C LIG 1 5.663 0.672 0.584 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 9.351 1.643 0.654 0.00 0.00 +0.417 C ATOM 41 F LIG 1 10.376 1.166 -0.108 0.00 0.00 -0.166 F ATOM 42 F LIG 1 9.193 2.945 0.287 0.00 0.00 -0.166 F ATOM 43 F LIG 1 9.820 1.669 1.933 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 4 29 TORSDOF 11