REMARK Name = BDB035066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.500 -3.196 -1.500 0.00 0.00 +0.081 S ATOM 2 O LIG 1 0.414 -3.194 -2.945 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 0.641 -4.449 -0.780 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 1.841 -1.757 0.415 0.00 0.00 +0.151 A ATOM 5 C LIG 1 1.805 -2.138 -0.935 0.00 0.00 +0.191 A ATOM 6 C LIG 1 2.805 -1.683 -1.799 0.00 0.00 +0.151 A ATOM 7 C LIG 1 3.817 -0.839 -1.322 0.00 0.00 +0.064 A ATOM 8 C LIG 1 3.816 -0.422 0.009 0.00 0.00 +0.032 A ATOM 9 C LIG 1 2.826 -0.877 0.877 0.00 0.00 +0.064 A BRANCH 4 11 ATOM 10 C LIG 1 1.424 -3.123 2.229 0.00 0.00 +0.277 C ATOM 11 O LIG 1 0.880 -2.185 1.296 0.00 0.00 -0.493 OA ENDBRANCH 4 11 BRANCH 6 12 ATOM 12 O LIG 1 2.904 -2.132 -3.087 0.00 0.00 -0.493 OA ATOM 13 C LIG 1 2.554 -1.110 -4.022 0.00 0.00 +0.277 C ENDBRANCH 6 12 BRANCH 8 14 ATOM 14 C LIG 1 4.838 0.459 0.483 0.00 0.00 -0.066 C ATOM 15 C LIG 1 5.701 1.199 0.870 0.00 0.00 -0.091 C BRANCH 15 16 ATOM 16 C LIG 1 6.748 2.093 1.331 0.00 0.00 +0.092 C ATOM 17 C LIG 1 8.100 2.008 0.585 0.00 0.00 +0.098 C ATOM 18 N LIG 1 7.694 3.162 -0.242 0.00 0.00 -0.314 NA ATOM 19 H LIG 1 8.425 3.849 -0.414 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 6.704 3.539 0.786 0.00 0.00 +0.098 C ENDBRANCH 15 16 ENDBRANCH 8 14 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 N LIG 1 -0.899 -2.488 -0.925 0.00 0.00 -0.196 N ATOM 22 H LIG 1 -1.305 -2.960 -0.118 0.00 0.00 +0.175 HD BRANCH 21 23 ATOM 23 C LIG 1 -1.258 -1.167 -1.148 0.00 0.00 +0.192 A ATOM 24 C LIG 1 -2.295 -0.504 -0.439 0.00 0.00 +0.106 A ATOM 25 C LIG 1 -2.298 0.768 -0.976 0.00 0.00 +0.173 A ATOM 26 C LIG 1 -3.161 1.788 -0.589 0.00 0.00 +0.055 A ATOM 27 C LIG 1 -4.080 1.477 0.426 0.00 0.00 -0.019 A ATOM 28 C LIG 1 -4.092 0.186 0.999 0.00 0.00 +0.052 A ATOM 29 O LIG 1 -1.332 0.858 -1.928 0.00 0.00 -0.353 OA ATOM 30 C LIG 1 -3.213 -0.828 0.577 0.00 0.00 +0.135 A ATOM 31 N LIG 1 -0.673 -0.355 -2.033 0.00 0.00 -0.060 NA BRANCH 30 32 ATOM 32 O LIG 1 -3.167 -2.098 1.087 0.00 0.00 -0.494 OA ATOM 33 C LIG 1 -4.261 -2.499 1.906 0.00 0.00 +0.277 C ENDBRANCH 30 32 BRANCH 27 34 ATOM 34 C LIG 1 -5.052 2.528 0.914 0.00 0.00 +0.178 C BRANCH 34 35 ATOM 35 N LIG 1 -6.429 2.178 0.590 0.00 0.00 -0.267 N ATOM 36 N LIG 1 -7.213 1.586 1.516 0.00 0.00 -0.179 NA ATOM 37 C LIG 1 -8.381 1.431 0.887 0.00 0.00 +0.134 A ATOM 38 C LIG 1 -8.352 1.926 -0.430 0.00 0.00 +0.041 A ATOM 39 C LIG 1 -7.075 2.408 -0.593 0.00 0.00 +0.108 A ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 10