REMARK Name = BDB020739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.422 -0.234 -0.627 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.674 -1.132 -0.242 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.460 -2.590 -0.561 0.00 0.00 +0.046 C ATOM 4 C LIG 1 1.769 -0.598 0.374 0.00 0.00 +0.044 A ATOM 5 N LIG 1 1.762 0.802 0.649 0.00 0.00 -0.318 N ATOM 6 C LIG 1 0.727 1.663 0.272 0.00 0.00 +0.055 A ATOM 7 C LIG 1 1.053 2.955 0.648 0.00 0.00 +0.007 A ATOM 8 C LIG 1 2.289 2.886 1.331 0.00 0.00 +0.028 A ATOM 9 C LIG 1 2.695 1.571 1.322 0.00 0.00 +0.092 A ATOM 10 C LIG 1 -0.397 1.088 -0.384 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 0.230 4.125 0.399 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -0.134 4.478 -0.900 0.00 0.00 +0.031 A ATOM 13 C LIG 1 -0.913 5.611 -1.092 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -1.324 6.015 -2.475 0.00 0.00 +0.065 C ATOM 15 N LIG 1 -1.330 6.392 -0.067 0.00 0.00 -0.257 NA ATOM 16 C LIG 1 -0.963 6.045 1.189 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -1.433 6.924 2.309 0.00 0.00 +0.065 C ATOM 18 C LIG 1 -0.186 4.926 1.461 0.00 0.00 +0.031 A ENDBRANCH 7 11 BRANCH 1 21 ATOM 19 N LIG 1 -2.687 -0.966 -0.452 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -2.466 -1.023 0.536 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -1.649 -0.720 -1.318 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -1.685 -0.892 -2.529 0.00 0.00 -0.270 OA BRANCH 19 23 ATOM 23 C LIG 1 -3.876 -1.652 -0.905 0.00 0.00 +0.149 C BRANCH 23 25 ATOM 24 C LIG 1 -6.142 -0.743 -0.271 0.00 0.00 +0.132 A ATOM 25 C LIG 1 -5.008 -1.399 0.036 0.00 0.00 +0.075 A ATOM 26 C LIG 1 -4.891 -1.972 1.410 0.00 0.00 +0.257 A ATOM 27 O LIG 1 -3.893 -2.590 1.771 0.00 0.00 -0.267 OA ATOM 28 N LIG 1 -5.948 -1.760 2.260 0.00 0.00 -0.326 N ATOM 29 H LIG 1 -5.842 -2.150 3.189 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 -7.073 -1.037 1.942 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -8.101 -0.862 3.014 0.00 0.00 +0.063 C ATOM 32 C LIG 1 -7.182 -0.519 0.710 0.00 0.00 +0.067 A BRANCH 24 34 ATOM 33 C LIG 1 -7.191 -0.965 -2.327 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -6.352 -0.157 -1.501 0.00 0.00 -0.495 OA ENDBRANCH 24 34 ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 4 35 ATOM 35 C LIG 1 3.029 -1.392 0.765 0.00 0.00 +0.101 C ATOM 36 C LIG 1 2.766 -2.033 2.142 0.00 0.00 +0.031 C BRANCH 35 37 ATOM 37 N LIG 1 3.478 -2.355 -0.269 0.00 0.00 -0.292 NA ATOM 38 C LIG 1 4.534 -3.275 0.199 0.00 0.00 +0.100 C ATOM 39 C LIG 1 5.298 -3.961 -0.956 0.00 0.00 +0.100 C ATOM 40 N LIG 1 5.971 -3.026 -1.877 0.00 0.00 -0.292 NA ATOM 41 C LIG 1 5.389 -1.675 -1.807 0.00 0.00 +0.100 C ATOM 42 C LIG 1 3.866 -1.697 -1.541 0.00 0.00 +0.100 C BRANCH 40 43 ATOM 43 C LIG 1 7.448 -3.023 -1.752 0.00 0.00 +0.198 C BRANCH 43 44 ATOM 44 C LIG 1 8.139 -2.660 -0.420 0.00 0.00 +0.402 C ATOM 45 F LIG 1 9.481 -2.795 -0.534 0.00 0.00 -0.169 F ATOM 46 F LIG 1 7.895 -1.384 -0.051 0.00 0.00 -0.169 F ATOM 47 F LIG 1 7.740 -3.465 0.590 0.00 0.00 -0.169 F ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 4 35 TORSDOF 9