REMARK Name = BDB006753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.672 -1.280 -1.052 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -3.108 -1.664 -0.221 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -3.412 -0.498 -1.910 0.00 0.00 +0.235 C ATOM 4 O LIG 1 -3.014 -0.089 -3.004 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -0.809 -2.524 -0.167 0.00 0.00 +0.142 A ATOM 6 C LIG 1 -1.317 -1.668 -1.170 0.00 0.00 +0.076 A ATOM 7 C LIG 1 -0.473 -1.236 -2.194 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.863 -1.643 -2.225 0.00 0.00 +0.017 A ATOM 9 C LIG 1 1.374 -2.486 -1.231 0.00 0.00 +0.063 A ATOM 10 C LIG 1 0.530 -2.931 -0.203 0.00 0.00 +0.062 A BRANCH 5 12 ATOM 11 C LIG 1 -1.250 -3.748 1.838 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.720 -2.898 0.796 0.00 0.00 -0.493 OA ENDBRANCH 5 12 BRANCH 9 13 ATOM 13 C LIG 1 2.811 -2.866 -1.312 0.00 0.00 +0.342 C ATOM 14 O LIG 1 3.548 -2.498 -2.213 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 3.161 -3.648 -0.262 0.00 0.00 -0.421 OA BRANCH 15 16 ATOM 16 C LIG 1 4.553 -4.014 -0.248 0.00 0.00 +0.369 C ATOM 17 C LIG 1 4.717 -5.057 0.850 0.00 0.00 +0.100 C BRANCH 16 18 ATOM 18 O LIG 1 5.356 -2.872 0.067 0.00 0.00 -0.411 OA BRANCH 18 19 ATOM 19 C LIG 1 6.630 -2.928 -0.396 0.00 0.00 +0.406 C ATOM 20 N LIG 1 7.301 -1.732 -0.236 0.00 0.00 -0.264 N ATOM 21 C LIG 1 8.674 -1.614 -0.722 0.00 0.00 +0.130 C ATOM 22 C LIG 1 9.456 -0.487 -0.039 0.00 0.00 +0.130 C ATOM 23 N LIG 1 8.748 0.796 -0.074 0.00 0.00 -0.264 N ATOM 24 C LIG 1 9.391 2.015 0.018 0.00 0.00 +0.403 C ATOM 25 O LIG 1 8.806 3.089 -0.033 0.00 0.00 -0.226 OA ATOM 26 C LIG 1 7.296 0.765 -0.234 0.00 0.00 +0.130 C ATOM 27 C LIG 1 6.665 -0.525 0.301 0.00 0.00 +0.130 C ATOM 28 O LIG 1 7.134 -3.929 -0.890 0.00 0.00 -0.226 OA BRANCH 24 29 ATOM 29 O LIG 1 10.732 1.873 0.175 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 11.600 3.029 0.290 0.00 0.00 +0.107 C ATOM 31 C LIG 1 11.545 3.898 -0.972 0.00 0.00 +0.055 C ATOM 32 C LIG 1 11.290 3.831 1.557 0.00 0.00 +0.055 C ATOM 33 C LIG 1 13.015 2.442 0.415 0.00 0.00 +0.055 C ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 1 6 BRANCH 3 34 ATOM 34 C LIG 1 -4.861 -0.152 -1.466 0.00 0.00 +0.150 C ATOM 35 C LIG 1 -5.258 -0.287 0.009 0.00 0.00 +0.074 C ATOM 36 C LIG 1 -6.551 0.624 0.108 0.00 0.00 +0.109 C ATOM 37 C LIG 1 -6.265 1.746 -0.982 0.00 0.00 +0.080 C ATOM 38 N LIG 1 -5.039 1.301 -1.673 0.00 0.00 -0.300 NA ATOM 39 H LIG 1 -5.002 1.522 -2.670 0.00 0.00 +0.123 HD BRANCH 35 40 ATOM 40 C LIG 1 -5.411 -1.698 0.570 0.00 0.00 -0.004 A ATOM 41 C LIG 1 -5.114 -1.929 1.925 0.00 0.00 +0.145 A ATOM 42 F LIG 1 -4.674 -0.907 2.674 0.00 0.00 -0.204 F ATOM 43 C LIG 1 -5.248 -3.194 2.495 0.00 0.00 +0.076 A ATOM 44 CL LIG 1 -4.869 -3.456 4.154 0.00 0.00 -0.081 Cl ATOM 45 C LIG 1 -5.683 -4.262 1.715 0.00 0.00 +0.023 A ATOM 46 C LIG 1 -5.976 -4.058 0.368 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -5.842 -2.788 -0.202 0.00 0.00 +0.007 A ENDBRANCH 35 40 BRANCH 36 48 ATOM 48 C LIG 1 -6.658 1.188 1.543 0.00 0.00 +0.010 A ATOM 49 C LIG 1 -7.629 0.756 2.463 0.00 0.00 +0.130 A ATOM 50 F LIG 1 -8.531 -0.171 2.122 0.00 0.00 -0.205 F ATOM 51 C LIG 1 -7.700 1.254 3.764 0.00 0.00 +0.058 A ATOM 52 C LIG 1 -6.774 2.196 4.188 0.00 0.00 +0.044 A ATOM 53 CL LIG 1 -6.845 2.808 5.792 0.00 0.00 -0.083 Cl ATOM 54 C LIG 1 -5.784 2.638 3.318 0.00 0.00 +0.020 A ATOM 55 C LIG 1 -5.723 2.136 2.014 0.00 0.00 +0.009 A ENDBRANCH 36 48 BRANCH 36 56 ATOM 56 C LIG 1 -7.730 -0.173 -0.333 0.00 0.00 +0.076 C ATOM 57 N LIG 1 -8.607 -0.815 -0.745 0.00 0.00 -0.196 NA ENDBRANCH 36 56 BRANCH 37 58 ATOM 58 C LIG 1 -7.347 2.121 -2.034 0.00 0.00 +0.026 C BRANCH 58 59 ATOM 59 C LIG 1 -8.412 3.194 -1.648 0.00 0.00 -0.036 C ATOM 60 C LIG 1 -9.214 2.841 -0.392 0.00 0.00 +0.010 C ATOM 61 C LIG 1 -7.744 4.568 -1.439 0.00 0.00 +0.010 C ATOM 62 C LIG 1 -9.400 3.321 -2.828 0.00 0.00 +0.010 C ENDBRANCH 58 59 ENDBRANCH 37 58 ENDBRANCH 3 34 TORSDOF 15