REMARK Name = BDB016045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.994 1.198 3.051 0.00 0.00 +0.067 A ATOM 2 C LIG 1 -0.195 0.884 1.953 0.00 0.00 +0.133 A ATOM 3 N LIG 1 -0.736 0.413 0.811 0.00 0.00 -0.212 NA ATOM 4 C LIG 1 -2.077 0.299 0.729 0.00 0.00 +0.162 A ATOM 5 N LIG 1 -2.922 0.629 1.719 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 -2.357 1.071 2.857 0.00 0.00 +0.127 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 1.298 1.831 7.729 0.00 0.00 +0.075 C ATOM 8 C LIG 1 0.513 1.940 6.475 0.00 0.00 +0.099 A ATOM 9 S LIG 1 0.611 0.725 5.266 0.00 0.00 -0.051 S ATOM 10 C LIG 1 -0.502 1.658 4.340 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -0.904 2.756 4.948 0.00 0.00 -0.141 NA ATOM 12 N LIG 1 -0.302 2.929 6.178 0.00 0.00 -0.146 NA ENDBRANCH 1 10 BRANCH 4 13 ATOM 13 C LIG 1 -2.655 -0.211 -0.532 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.050 -0.333 -0.707 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.617 -0.816 -1.898 0.00 0.00 -0.014 A ATOM 16 C LIG 1 -3.766 -1.193 -2.942 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -2.384 -1.085 -2.801 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -1.839 -0.600 -1.610 0.00 0.00 +0.011 A BRANCH 15 19 ATOM 19 C LIG 1 -6.058 -0.933 -2.054 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -6.997 -0.149 -1.415 0.00 0.00 +0.116 A ATOM 21 N LIG 1 -8.218 -0.578 -1.849 0.00 0.00 -0.274 N ATOM 22 C LIG 1 -9.508 -0.061 -1.462 0.00 0.00 +0.172 C ATOM 23 N LIG 1 -8.148 -1.587 -2.735 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 -6.835 -1.801 -2.857 0.00 0.00 +0.142 A ENDBRANCH 15 19 ENDBRANCH 4 13 BRANCH 2 25 ATOM 25 N LIG 1 1.198 1.032 2.036 0.00 0.00 -0.326 N ATOM 26 H LIG 1 1.414 1.957 2.406 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 2.082 0.692 0.918 0.00 0.00 +0.072 C ATOM 28 C LIG 1 2.103 -0.811 0.600 0.00 0.00 +0.024 C ATOM 29 C LIG 1 2.509 -1.106 -0.847 0.00 0.00 +0.022 C ATOM 30 C LIG 1 3.534 -0.095 -1.360 0.00 0.00 +0.076 C ATOM 31 C LIG 1 2.957 1.332 -1.374 0.00 0.00 +0.022 C ATOM 32 C LIG 1 1.873 1.571 -0.317 0.00 0.00 +0.024 C BRANCH 30 33 ATOM 33 N LIG 1 3.945 -0.437 -2.733 0.00 0.00 -0.191 NA ATOM 34 H LIG 1 3.201 -0.770 -3.349 0.00 0.00 +0.148 HD BRANCH 33 35 ATOM 35 S LIG 1 5.341 -1.355 -2.950 0.00 0.00 +0.032 S ATOM 36 O LIG 1 5.365 -1.701 -4.353 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 5.364 -2.370 -1.921 0.00 0.00 -0.158 OA BRANCH 35 38 ATOM 38 C LIG 1 6.732 -0.221 -2.688 0.00 0.00 +0.148 C ATOM 39 C LIG 1 7.324 -0.216 -1.305 0.00 0.00 +0.029 C ATOM 40 C LIG 1 8.043 -0.914 -2.429 0.00 0.00 +0.029 C ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 2 25 TORSDOF 8