REMARK Name = BDB010020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.617 -1.083 0.469 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.244 -0.876 0.353 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.426 0.428 0.397 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -0.033 1.495 -0.597 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -0.447 1.609 -1.931 0.00 0.00 +0.125 A ATOM 6 O LIG 1 -1.312 0.866 -2.677 0.00 0.00 -0.491 OA ATOM 7 C LIG 1 -2.190 -0.114 -2.133 0.00 0.00 +0.233 C ATOM 8 C LIG 1 -3.359 0.515 -1.422 0.00 0.00 +0.032 C ATOM 9 C LIG 1 -4.007 0.035 -0.111 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -3.531 -1.099 0.778 0.00 0.00 +0.072 C ATOM 11 N LIG 1 -2.775 -2.065 -0.010 0.00 0.00 -0.324 N ATOM 12 H LIG 1 -3.378 -2.866 -0.211 0.00 0.00 +0.148 HD ATOM 13 C LIG 1 -1.660 -2.633 0.594 0.00 0.00 +0.149 A ATOM 14 N LIG 1 -1.810 -3.910 0.981 0.00 0.00 -0.205 NA ATOM 15 C LIG 1 -0.732 -4.596 1.408 0.00 0.00 +0.242 A ATOM 16 N LIG 1 0.541 -4.176 1.467 0.00 0.00 -0.200 NA ATOM 17 C LIG 1 0.673 -2.908 1.046 0.00 0.00 +0.184 A ATOM 18 C LIG 1 -4.726 -1.779 1.453 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -4.683 -0.223 -1.432 0.00 0.00 +0.013 C ATOM 20 C LIG 1 0.058 2.667 -2.715 0.00 0.00 +0.046 A ATOM 21 C LIG 1 0.922 3.632 -2.201 0.00 0.00 +0.016 A ATOM 22 C LIG 1 1.305 3.573 -0.866 0.00 0.00 +0.055 A ATOM 23 C LIG 1 0.811 2.519 -0.082 0.00 0.00 +0.021 A ATOM 24 C LIG 1 -0.373 -2.093 0.640 0.00 0.00 +0.129 A ATOM 25 N LIG 1 1.870 -2.283 0.953 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 29 ATOM 26 C LIG 1 5.225 2.021 1.990 0.00 0.00 +0.044 C ATOM 27 C LIG 1 4.428 1.392 0.886 0.00 0.00 -0.050 A ATOM 28 C LIG 1 3.412 0.471 1.179 0.00 0.00 +0.015 A ATOM 29 C LIG 1 2.671 -0.126 0.150 0.00 0.00 +0.018 A ATOM 30 C LIG 1 2.995 0.154 -1.182 0.00 0.00 +0.011 A ATOM 31 C LIG 1 4.019 1.052 -1.482 0.00 0.00 +0.001 A ATOM 32 C LIG 1 4.730 1.670 -0.452 0.00 0.00 +0.003 A ENDBRANCH 1 29 BRANCH 22 33 ATOM 33 C LIG 1 2.229 4.618 -0.291 0.00 0.00 +0.417 C ATOM 34 F LIG 1 2.583 4.384 1.004 0.00 0.00 -0.166 F ATOM 35 F LIG 1 3.396 4.731 -0.985 0.00 0.00 -0.166 F ATOM 36 F LIG 1 1.670 5.861 -0.301 0.00 0.00 -0.166 F ENDBRANCH 22 33 BRANCH 15 37 ATOM 37 C LIG 1 -0.944 -6.014 1.863 0.00 0.00 +0.375 C ATOM 38 O LIG 1 -2.014 -6.596 1.912 0.00 0.00 -0.242 OA BRANCH 37 39 ATOM 39 O LIG 1 0.235 -6.590 2.232 0.00 0.00 -0.475 OA ATOM 40 H LIG 1 0.978 -5.952 2.112 0.00 0.00 +0.296 HD ENDBRANCH 37 39 ENDBRANCH 15 37 TORSDOF 4