REMARK Name = BDB022583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.116 -0.840 -1.401 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.687 0.485 -1.145 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.674 0.789 -1.059 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.651 -0.209 -1.229 0.00 0.00 -0.013 A ATOM 5 C LIG 1 1.217 -1.520 -1.480 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.144 -1.834 -1.561 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.087 0.111 -1.136 0.00 0.00 +0.018 A ATOM 8 C LIG 1 3.661 1.158 -1.874 0.00 0.00 +0.131 A ATOM 9 F LIG 1 2.909 1.885 -2.715 0.00 0.00 -0.205 F ATOM 10 C LIG 1 5.015 1.471 -1.774 0.00 0.00 +0.039 A ATOM 11 C LIG 1 5.836 0.731 -0.926 0.00 0.00 +0.008 A ATOM 12 C LIG 1 5.307 -0.330 -0.179 0.00 0.00 -0.033 A ATOM 13 C LIG 1 3.936 -0.627 -0.289 0.00 0.00 +0.016 A BRANCH 12 14 ATOM 14 C LIG 1 6.200 -1.130 0.747 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 N LIG 1 6.672 -0.354 1.901 0.00 0.00 -0.294 NA ATOM 16 C LIG 1 5.556 0.029 2.797 0.00 0.00 +0.113 C ATOM 17 C LIG 1 6.040 0.298 4.230 0.00 0.00 +0.175 C ATOM 18 O LIG 1 6.588 -0.874 4.853 0.00 0.00 -0.377 OA ATOM 19 C LIG 1 7.194 -1.775 3.918 0.00 0.00 +0.175 C ATOM 20 C LIG 1 7.720 -1.075 2.656 0.00 0.00 +0.113 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 4 7 BRANCH 1 23 ATOM 21 C LIG 1 -4.133 -2.526 -0.377 0.00 0.00 +0.075 C ATOM 22 C LIG 1 -3.001 -1.511 -0.081 0.00 0.00 +0.124 C ATOM 23 N LIG 1 -2.508 -1.105 -1.429 0.00 0.00 -0.327 N ATOM 24 C LIG 1 -2.988 -2.089 -2.419 0.00 0.00 +0.107 C ATOM 25 C LIG 1 -3.572 -3.244 -1.607 0.00 0.00 +0.039 C BRANCH 21 27 ATOM 26 C LIG 1 -5.785 -4.130 0.392 0.00 0.00 +0.104 C ATOM 27 N LIG 1 -4.595 -3.356 0.749 0.00 0.00 -0.304 NA ATOM 28 C LIG 1 -3.580 -4.235 1.327 0.00 0.00 +0.104 C ENDBRANCH 21 27 ENDBRANCH 1 23 BRANCH 2 29 ATOM 29 N LIG 1 -1.716 1.441 -1.018 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.634 1.031 -1.176 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.613 2.770 -0.702 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.611 3.412 -0.423 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.941 3.442 -0.697 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.674 3.713 0.527 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.866 4.333 0.447 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.441 4.739 -0.864 0.00 0.00 +0.252 A ATOM 37 O LIG 1 -6.531 5.301 -0.885 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.678 4.424 -1.985 0.00 0.00 -0.318 N ATOM 39 C LIG 1 -5.165 4.798 -3.304 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -3.445 3.798 -1.887 0.00 0.00 +0.102 A BRANCH 34 41 ATOM 41 C LIG 1 -3.086 3.265 1.830 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.944 3.468 2.868 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.811 1.936 1.827 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.944 3.921 2.145 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 8