REMARK Name = BDB051561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.362 1.111 1.174 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.877 1.630 0.887 0.00 0.00 +0.166 A ATOM 3 C LIG 1 1.646 0.547 0.500 0.00 0.00 +0.147 A ATOM 4 C LIG 1 2.987 0.801 0.152 0.00 0.00 +0.150 A ATOM 5 N LIG 1 3.424 2.086 0.233 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 2.557 3.048 0.613 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.904 -0.613 0.543 0.00 0.00 -0.231 NA ATOM 8 N LIG 1 1.256 2.919 0.952 0.00 0.00 -0.216 NA ATOM 9 C LIG 1 -0.295 -0.237 0.937 0.00 0.00 +0.202 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -4.160 1.886 1.181 0.00 0.00 +0.165 C ATOM 11 C LIG 1 -3.459 3.191 0.829 0.00 0.00 +0.168 C ATOM 12 C LIG 1 -1.988 2.878 0.533 0.00 0.00 +0.177 C ATOM 13 C LIG 1 -1.494 1.914 1.632 0.00 0.00 +0.179 C ATOM 14 S LIG 1 -2.949 0.955 2.189 0.00 0.00 -0.118 S BRANCH 10 16 ATOM 15 O LIG 1 -4.160 1.387 -1.189 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -4.509 1.067 -0.056 0.00 0.00 +0.229 C ATOM 17 N LIG 1 -5.239 -0.075 0.214 0.00 0.00 -0.311 N ATOM 18 H LIG 1 -5.365 -0.323 1.191 0.00 0.00 +0.149 HD BRANCH 17 19 ATOM 19 C LIG 1 -5.604 -1.032 -0.842 0.00 0.00 +0.073 C ATOM 20 C LIG 1 -4.450 -1.961 -1.294 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -5.494 -3.094 -1.372 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -6.316 -2.308 -0.331 0.00 0.00 +0.022 C ENDBRANCH 17 19 ENDBRANCH 10 16 BRANCH 11 23 ATOM 23 O LIG 1 -3.540 4.111 1.933 0.00 0.00 -0.388 OA ATOM 24 H LIG 1 -2.884 4.809 1.721 0.00 0.00 +0.210 HD ENDBRANCH 11 23 BRANCH 12 25 ATOM 25 O LIG 1 -1.282 4.133 0.550 0.00 0.00 -0.386 OA ATOM 26 H LIG 1 -0.323 3.929 0.498 0.00 0.00 +0.210 HD ENDBRANCH 12 25 ENDBRANCH 1 13 BRANCH 4 27 ATOM 27 N LIG 1 3.837 -0.222 -0.273 0.00 0.00 -0.323 N ATOM 28 H LIG 1 3.448 -1.129 -0.025 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 5.233 -0.037 0.067 0.00 0.00 +0.138 C BRANCH 29 30 ATOM 30 C LIG 1 6.003 -1.280 -0.317 0.00 0.00 -0.029 A ATOM 31 C LIG 1 6.437 -2.186 0.662 0.00 0.00 +0.019 A ATOM 32 C LIG 1 7.136 -3.337 0.291 0.00 0.00 +0.014 A ATOM 33 I LIG 1 7.778 -4.670 1.752 0.00 0.00 -0.044 I ATOM 34 C LIG 1 7.404 -3.601 -1.052 0.00 0.00 +0.014 A ATOM 35 C LIG 1 6.967 -2.710 -2.031 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.268 -1.558 -1.667 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 8