REMARK Name = BDB006209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.084 0.631 0.589 0.00 0.00 -0.232 N ATOM 2 C LIG 1 -1.411 1.060 0.808 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -2.175 -0.066 0.586 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -3.564 -0.598 0.609 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -3.337 -2.058 0.377 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.956 -2.388 0.388 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.449 -3.500 0.386 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.275 -1.115 0.453 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -0.008 -0.739 0.533 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.278 -2.968 0.925 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.410 -3.370 0.193 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -5.654 -2.964 -1.233 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.357 -4.206 0.811 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.165 -4.665 2.115 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.021 -4.295 2.813 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -4.781 -4.862 4.419 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.078 -3.453 2.227 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -4.349 0.077 -0.503 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -5.622 0.650 -0.255 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -6.257 0.630 1.110 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -6.325 1.264 -1.308 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -5.793 1.301 -2.595 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -6.675 2.056 -3.864 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -4.559 0.725 -2.859 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.846 0.115 -1.825 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 1.216 2.598 -0.186 0.00 0.00 +0.145 A ATOM 27 C LIG 1 1.125 1.377 0.507 0.00 0.00 +0.108 A ATOM 28 C LIG 1 2.272 0.818 1.103 0.00 0.00 +0.044 A ATOM 29 C LIG 1 3.491 1.500 1.071 0.00 0.00 +0.039 A ATOM 30 C LIG 1 3.567 2.743 0.440 0.00 0.00 +0.017 A ATOM 31 C LIG 1 2.440 3.282 -0.190 0.00 0.00 +0.048 A BRANCH 29 32 ATOM 32 C LIG 1 4.670 0.896 1.748 0.00 0.00 +0.244 C ATOM 33 N LIG 1 5.898 1.185 1.188 0.00 0.00 -0.310 N ATOM 34 H LIG 1 5.901 1.461 0.214 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 4.517 0.172 2.724 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 7.078 0.438 1.592 0.00 0.00 +0.120 C BRANCH 36 37 ATOM 37 C LIG 1 7.214 -0.866 0.782 0.00 0.00 +0.103 C BRANCH 37 38 ATOM 38 N LIG 1 7.227 -0.606 -0.679 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 8.547 -0.154 -1.148 0.00 0.00 +0.084 C ATOM 40 C LIG 1 9.367 -1.411 -1.409 0.00 0.00 +0.017 C ATOM 41 C LIG 1 8.349 -2.536 -1.528 0.00 0.00 +0.017 C ATOM 42 C LIG 1 6.997 -1.848 -1.437 0.00 0.00 +0.084 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 32 BRANCH 26 44 ATOM 43 C LIG 1 0.246 4.165 -1.715 0.00 0.00 +0.277 C ATOM 44 O LIG 1 0.117 3.018 -0.884 0.00 0.00 -0.493 OA ENDBRANCH 26 44 ENDBRANCH 1 27 BRANCH 2 45 ATOM 45 C LIG 1 -1.788 2.424 1.328 0.00 0.00 +0.032 C ATOM 46 C LIG 1 -2.345 2.315 2.753 0.00 0.00 +0.014 C ATOM 47 C LIG 1 -2.791 3.140 0.426 0.00 0.00 +0.014 C ENDBRANCH 2 45 TORSDOF 9