REMARK Name = BDB065079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.022 3.311 1.235 0.00 0.00 -0.288 N ATOM 2 C LIG 1 2.213 2.699 0.755 0.00 0.00 +0.148 A ATOM 3 C LIG 1 3.102 3.461 0.014 0.00 0.00 +0.036 A ATOM 4 C LIG 1 4.229 2.803 -0.433 0.00 0.00 +0.124 A ATOM 5 N LIG 1 4.483 1.504 -0.188 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 3.566 0.854 0.549 0.00 0.00 +0.169 A ATOM 7 C LIG 1 2.842 4.864 -0.264 0.00 0.00 +0.018 A ATOM 8 C LIG 1 1.717 5.417 0.199 0.00 0.00 +0.071 A ATOM 9 N LIG 1 2.437 1.401 1.031 0.00 0.00 -0.209 NA ATOM 10 C LIG 1 0.726 4.637 0.984 0.00 0.00 +0.253 A ATOM 11 O LIG 1 -0.297 5.209 1.353 0.00 0.00 -0.268 OA ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 3.778 -0.555 0.808 0.00 0.00 +0.102 A ATOM 13 C LIG 1 3.077 -1.549 0.126 0.00 0.00 +0.062 A ATOM 14 N LIG 1 3.266 -2.866 0.407 0.00 0.00 -0.239 NA ATOM 15 C LIG 1 4.163 -3.174 1.350 0.00 0.00 +0.225 A ATOM 16 N LIG 1 4.886 -2.305 2.058 0.00 0.00 -0.201 NA ATOM 17 C LIG 1 4.673 -1.005 1.767 0.00 0.00 +0.229 A BRANCH 13 18 ATOM 18 C LIG 1 2.062 -1.211 -0.954 0.00 0.00 +0.039 C ATOM 19 C LIG 1 2.538 -0.823 -2.336 0.00 0.00 +0.010 C ATOM 20 C LIG 1 1.845 -2.136 -2.130 0.00 0.00 +0.010 C ENDBRANCH 13 18 BRANCH 17 21 ATOM 21 O LIG 1 5.376 -0.049 2.482 0.00 0.00 -0.479 OA ATOM 22 C LIG 1 6.288 -0.595 3.429 0.00 0.00 +0.279 C ENDBRANCH 17 21 ENDBRANCH 6 12 BRANCH 1 23 ATOM 23 C LIG 1 0.081 2.493 2.004 0.00 0.00 +0.165 C BRANCH 23 25 ATOM 24 C LIG 1 -0.804 0.169 1.417 0.00 0.00 +0.126 A ATOM 25 C LIG 1 -0.747 1.550 1.147 0.00 0.00 +0.014 A ATOM 26 C LIG 1 -1.480 2.065 0.062 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -2.221 1.222 -0.765 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -2.264 -0.149 -0.506 0.00 0.00 +0.021 A ATOM 29 C LIG 1 -1.557 -0.669 0.586 0.00 0.00 +0.057 A BRANCH 28 30 ATOM 30 C LIG 1 -3.005 -1.053 -1.381 0.00 0.00 +0.142 A ATOM 31 N LIG 1 -4.377 -1.088 -1.526 0.00 0.00 -0.327 N ATOM 32 C LIG 1 -4.672 -2.045 -2.465 0.00 0.00 +0.120 A ATOM 33 C LIG 1 -3.463 -2.597 -2.845 0.00 0.00 +0.162 A ATOM 34 N LIG 1 -2.443 -1.973 -2.144 0.00 0.00 -0.224 NA BRANCH 33 35 ATOM 35 C LIG 1 -3.208 -3.682 -3.851 0.00 0.00 +0.436 C ATOM 36 F LIG 1 -2.031 -4.330 -3.656 0.00 0.00 -0.164 F ATOM 37 F LIG 1 -3.189 -3.194 -5.121 0.00 0.00 -0.164 F ATOM 38 F LIG 1 -4.184 -4.632 -3.821 0.00 0.00 -0.164 F ENDBRANCH 33 35 BRANCH 31 39 ATOM 39 C LIG 1 -5.361 -0.286 -0.802 0.00 0.00 +0.083 C ATOM 40 C LIG 1 -6.353 -1.161 -0.032 0.00 0.00 +0.030 C ATOM 41 C LIG 1 -6.085 0.683 -1.738 0.00 0.00 +0.030 C ENDBRANCH 31 39 ENDBRANCH 28 30 BRANCH 24 43 ATOM 42 C LIG 1 0.060 -1.669 2.672 0.00 0.00 +0.277 C ATOM 43 O LIG 1 -0.101 -0.265 2.510 0.00 0.00 -0.495 OA ENDBRANCH 24 43 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 9