REMARK Name = BDB033007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.655 -0.708 1.802 0.00 0.00 +0.047 A ATOM 2 C LIG 1 -2.175 0.420 1.132 0.00 0.00 +0.058 A ATOM 3 C LIG 1 -1.355 1.536 0.911 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -0.012 1.516 1.299 0.00 0.00 +0.024 A ATOM 5 C LIG 1 0.548 0.388 1.900 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -0.302 -0.698 2.174 0.00 0.00 +0.047 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -3.408 -3.886 2.867 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -2.191 -3.026 2.634 0.00 0.00 +0.214 C ATOM 9 N LIG 1 -2.514 -1.797 2.096 0.00 0.00 -0.285 N ATOM 10 H LIG 1 -3.503 -1.625 1.898 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 -1.067 -3.449 2.878 0.00 0.00 -0.276 OA ENDBRANCH 1 9 BRANCH 2 12 ATOM 12 C LIG 1 -3.598 0.439 0.664 0.00 0.00 +0.251 C ATOM 13 N LIG 1 -3.820 1.131 -0.507 0.00 0.00 -0.261 N ATOM 14 H LIG 1 -3.055 1.513 -1.042 0.00 0.00 +0.157 HD ATOM 15 O LIG 1 -4.430 -0.193 1.307 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.064 1.241 -1.063 0.00 0.00 +0.167 A ATOM 17 S LIG 1 -5.086 2.070 -2.552 0.00 0.00 -0.028 S ATOM 18 C LIG 1 -6.776 1.842 -2.623 0.00 0.00 +0.187 A ATOM 19 C LIG 1 -7.227 1.152 -1.513 0.00 0.00 +0.078 A ATOM 20 C LIG 1 -8.616 0.742 -1.169 0.00 0.00 +0.068 C ATOM 21 N LIG 1 -6.216 0.814 -0.619 0.00 0.00 -0.227 NA BRANCH 18 22 ATOM 22 N LIG 1 -7.530 2.342 -3.735 0.00 0.00 +0.065 N ATOM 23 O LIG 1 -8.745 2.109 -3.739 0.00 0.00 -0.126 OA ATOM 24 O LIG 1 -6.923 2.971 -4.611 0.00 0.00 -0.126 OA ENDBRANCH 18 22 ENDBRANCH 13 16 ENDBRANCH 2 12 BRANCH 5 25 ATOM 25 N LIG 1 1.862 0.334 2.359 0.00 0.00 -0.344 N ATOM 26 H LIG 1 2.176 -0.618 2.543 0.00 0.00 +0.146 HD BRANCH 25 27 ATOM 27 C LIG 1 2.918 1.197 1.844 0.00 0.00 +0.101 C BRANCH 27 28 ATOM 28 C LIG 1 3.319 0.850 0.407 0.00 0.00 +0.019 C BRANCH 28 29 ATOM 29 C LIG 1 3.963 -0.535 0.287 0.00 0.00 +0.002 C BRANCH 29 30 ATOM 30 C LIG 1 4.328 -0.914 -1.153 0.00 0.00 +0.000 C BRANCH 30 31 ATOM 31 C LIG 1 5.323 0.012 -1.859 0.00 0.00 +0.001 C BRANCH 31 32 ATOM 32 C LIG 1 6.672 0.118 -1.145 0.00 0.00 +0.015 C BRANCH 32 33 ATOM 33 C LIG 1 7.663 0.947 -1.961 0.00 0.00 +0.077 C BRANCH 33 34 ATOM 34 N LIG 1 8.942 1.034 -1.267 0.00 0.00 -0.330 NA ATOM 35 H LIG 1 9.580 1.620 -1.803 0.00 0.00 +0.118 HD ATOM 36 H LIG 1 8.817 1.495 -0.367 0.00 0.00 +0.118 HD ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 5 25 TORSDOF 13