REMARK Name = BDB056829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.811 1.051 0.747 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.583 0.126 1.083 0.00 0.00 +0.043 C ATOM 3 C LIG 1 0.464 0.028 -0.043 0.00 0.00 +0.114 C ATOM 4 N LIG 1 1.686 -0.683 0.346 0.00 0.00 -0.301 N ATOM 5 C LIG 1 2.710 -0.744 -0.597 0.00 0.00 +0.217 C ATOM 6 O LIG 1 2.638 -0.127 -1.660 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 1.623 -1.467 1.575 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.203 -0.600 2.759 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.125 0.439 2.418 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 3.930 -1.576 -0.238 0.00 0.00 +0.114 C BRANCH 10 11 ATOM 11 C LIG 1 4.987 -1.634 -1.355 0.00 0.00 +0.062 C ATOM 12 N LIG 1 5.699 -0.373 -1.595 0.00 0.00 -0.313 NA ATOM 13 H LIG 1 5.048 0.414 -1.613 0.00 0.00 +0.122 HD ATOM 14 C LIG 1 6.715 -0.239 -0.559 0.00 0.00 +0.081 C ATOM 15 C LIG 1 7.107 -1.666 -0.201 0.00 0.00 +0.017 C ATOM 16 C LIG 1 6.148 -2.554 -0.985 0.00 0.00 +0.020 C ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 18 ATOM 17 C LIG 1 -2.872 -0.556 -1.061 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -2.482 0.752 -0.626 0.00 0.00 -0.005 A ATOM 19 C LIG 1 -2.780 1.826 -1.506 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.369 1.644 -2.761 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -3.703 0.372 -3.185 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -3.464 -0.702 -2.340 0.00 0.00 +0.131 A ATOM 23 F LIG 1 -3.828 -1.920 -2.777 0.00 0.00 -0.205 F BRANCH 17 26 ATOM 24 C LIG 1 -1.651 -3.964 0.104 0.00 0.00 -0.047 A ATOM 25 C LIG 1 -1.789 -2.774 -0.628 0.00 0.00 +0.012 A ATOM 26 C LIG 1 -2.734 -1.795 -0.270 0.00 0.00 -0.015 A ATOM 27 C LIG 1 -3.578 -2.060 0.818 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -3.456 -3.243 1.549 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -2.495 -4.189 1.196 0.00 0.00 +0.003 A BRANCH 24 31 ATOM 30 C LIG 1 -1.181 -5.942 -1.364 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -0.633 -4.996 -0.307 0.00 0.00 +0.032 C ENDBRANCH 24 31 ENDBRANCH 17 26 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 O LIG 1 -2.862 0.730 1.692 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 -2.567 0.973 2.584 0.00 0.00 +0.211 HD ENDBRANCH 1 32 BRANCH 1 34 ATOM 34 C LIG 1 -1.528 2.568 1.046 0.00 0.00 +0.041 C BRANCH 34 35 ATOM 35 C LIG 1 -0.366 3.250 0.309 0.00 0.00 +0.022 C BRANCH 35 36 ATOM 36 C LIG 1 -0.336 4.766 0.518 0.00 0.00 +0.107 C BRANCH 36 37 ATOM 37 N LIG 1 -1.413 5.436 -0.172 0.00 0.00 -0.281 N ATOM 38 H LIG 1 -1.356 5.609 -1.165 0.00 0.00 +0.152 HD ATOM 39 C LIG 1 -2.524 5.911 0.455 0.00 0.00 +0.400 C ATOM 40 O LIG 1 -2.756 5.825 1.651 0.00 0.00 -0.226 OA BRANCH 39 41 ATOM 41 O LIG 1 -3.334 6.487 -0.466 0.00 0.00 -0.454 OA ATOM 42 C LIG 1 -4.548 7.006 0.079 0.00 0.00 +0.282 C ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 12