REMARK Name = BDB036466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.700 0.499 0.816 0.00 0.00 +0.142 A ATOM 2 C LIG 1 4.037 0.021 0.747 0.00 0.00 +0.078 A ATOM 3 C LIG 1 4.291 -1.258 0.234 0.00 0.00 +0.076 A ATOM 4 C LIG 1 3.191 -2.002 -0.189 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.880 -1.571 -0.131 0.00 0.00 +0.068 A ATOM 6 C LIG 1 1.148 -2.662 -0.667 0.00 0.00 +0.188 A ATOM 7 N LIG 1 1.954 -3.649 -1.069 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 3.235 -3.247 -0.732 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.619 -0.282 0.371 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.248 2.251 1.552 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.569 1.766 1.345 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 5.073 0.893 1.166 0.00 0.00 -0.295 N ATOM 13 H LIG 1 4.699 1.619 1.775 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 6.409 0.925 1.004 0.00 0.00 +0.145 A ATOM 15 N LIG 1 7.197 1.684 1.772 0.00 0.00 -0.159 NA ATOM 16 N LIG 1 8.434 1.468 1.304 0.00 0.00 -0.283 N ATOM 17 H LIG 1 9.208 1.940 1.760 0.00 0.00 +0.188 HD ATOM 18 C LIG 1 8.471 0.631 0.232 0.00 0.00 +0.107 A ATOM 19 C LIG 1 7.164 0.270 0.003 0.00 0.00 +0.064 A ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 20 ATOM 20 N LIG 1 -0.220 -2.761 -0.905 0.00 0.00 -0.196 N ATOM 21 H LIG 1 -0.444 -3.618 -1.414 0.00 0.00 +0.175 HD BRANCH 20 22 ATOM 22 S LIG 1 -1.332 -2.617 0.353 0.00 0.00 +0.077 S ATOM 23 O LIG 1 -0.697 -1.997 1.498 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 -2.012 -3.888 0.484 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.490 -1.446 -0.315 0.00 0.00 +0.150 A ATOM 26 C LIG 1 -3.134 -1.699 -1.527 0.00 0.00 +0.147 A ATOM 27 C LIG 1 -4.031 -0.740 -2.009 0.00 0.00 +0.051 A ATOM 28 C LIG 1 -4.304 0.448 -1.297 0.00 0.00 -0.043 A ATOM 29 C LIG 1 -5.291 1.421 -1.888 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -3.654 0.693 -0.069 0.00 0.00 -0.040 A ATOM 31 C LIG 1 -2.752 -0.274 0.410 0.00 0.00 +0.036 A BRANCH 30 32 ATOM 32 C LIG 1 -3.915 1.951 0.753 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -4.663 1.617 2.046 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -2.625 2.723 1.054 0.00 0.00 +0.012 C ENDBRANCH 30 32 BRANCH 26 35 ATOM 35 O LIG 1 -2.823 -2.856 -2.187 0.00 0.00 -0.493 OA ATOM 36 C LIG 1 -3.716 -3.285 -3.209 0.00 0.00 +0.277 C ENDBRANCH 26 35 ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 6 20 TORSDOF 8