REMARK Name = BDB030513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.418 1.011 0.730 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.893 0.572 0.923 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.107 -0.509 1.694 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.938 1.303 0.360 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.655 2.422 -0.342 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.368 2.763 -0.491 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.687 2.107 0.003 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.473 0.237 1.264 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.231 -0.019 2.220 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.818 0.815 1.179 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 6.202 -0.606 -0.804 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 5.697 0.670 -1.368 0.00 0.00 +0.116 C ATOM 13 C LIG 1 4.754 1.371 -0.376 0.00 0.00 +0.133 C ATOM 14 C LIG 1 3.466 0.546 -0.190 0.00 0.00 +0.037 C ATOM 15 C LIG 1 3.720 -0.957 -0.442 0.00 0.00 +0.023 C ATOM 16 C LIG 1 5.149 -1.382 -0.109 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 5.444 1.553 0.868 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 6.160 0.889 0.878 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 6.827 -1.400 -1.899 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 8.421 -2.183 -0.216 0.00 0.00 -0.328 N ATOM 21 H LIG 1 8.927 -2.924 0.248 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 8.082 -1.400 0.331 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 7.717 -2.514 -1.341 0.00 0.00 +0.225 C ATOM 24 O LIG 1 7.848 -3.610 -1.874 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 -3.310 0.956 0.477 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -4.188 2.040 1.000 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -4.500 3.277 0.197 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -5.579 2.280 0.473 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -3.611 -0.407 0.944 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 -4.977 -0.881 0.516 0.00 0.00 -0.012 A ATOM 31 C LIG 1 -5.268 -1.082 -0.829 0.00 0.00 +0.116 A ATOM 32 N LIG 1 -6.461 -1.525 -1.291 0.00 0.00 -0.254 NA ATOM 33 C LIG 1 -7.433 -1.779 -0.373 0.00 0.00 +0.106 A ATOM 34 C LIG 1 -7.228 -1.603 0.994 0.00 0.00 +0.029 A ATOM 35 C LIG 1 -5.988 -1.153 1.441 0.00 0.00 +0.008 A BRANCH 33 36 ATOM 36 C LIG 1 -8.778 -2.270 -0.863 0.00 0.00 +0.390 C ATOM 37 F LIG 1 -9.806 -1.455 -0.482 0.00 0.00 -0.202 F ATOM 38 F LIG 1 -9.096 -3.505 -0.375 0.00 0.00 -0.202 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 4 25 TORSDOF 11