REMARK Name = BDB013529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.571 1.545 -2.735 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.514 1.350 -1.684 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.822 1.222 -0.319 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.230 1.069 0.610 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.577 0.982 0.218 0.00 0.00 -0.043 A ATOM 6 C LIG 1 1.855 1.114 -1.145 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.829 1.293 -2.078 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.242 1.260 0.217 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 -2.575 0.100 1.085 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 -3.891 0.318 2.137 0.00 0.00 +0.065 S ATOM 11 O LIG 1 -3.728 1.622 2.749 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -4.040 -0.865 2.955 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -5.282 0.413 1.049 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -5.568 -0.634 0.176 0.00 0.00 +0.147 A ATOM 15 C LIG 1 -6.701 -0.569 -0.637 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -7.522 0.559 -0.607 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -7.222 1.618 0.250 0.00 0.00 +0.002 A ATOM 18 O LIG 1 -4.819 -1.772 0.102 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 -3.568 -1.543 -0.567 0.00 0.00 +0.186 C ATOM 20 C LIG 1 -3.247 -2.828 -1.328 0.00 0.00 +0.053 C ATOM 21 C LIG 1 -6.104 1.547 1.083 0.00 0.00 +0.032 A ATOM 22 C LIG 1 -2.456 -1.245 0.450 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 2.659 0.803 1.282 0.00 0.00 +0.030 C BRANCH 23 24 ATOM 24 C LIG 1 2.365 -0.298 2.327 0.00 0.00 +0.128 C BRANCH 24 25 ATOM 25 C LIG 1 1.981 -1.654 1.788 0.00 0.00 +0.305 C ATOM 26 O LIG 1 1.999 -2.051 0.638 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 1.607 -2.485 2.785 0.00 0.00 -0.481 OA ATOM 28 H LIG 1 1.375 -3.322 2.331 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 4.135 0.777 0.801 0.00 0.00 +0.013 C BRANCH 29 30 ATOM 30 C LIG 1 4.618 -0.524 0.149 0.00 0.00 +0.037 C BRANCH 30 31 ATOM 31 C LIG 1 6.000 -0.366 -0.431 0.00 0.00 -0.029 A ATOM 32 C LIG 1 6.190 -0.207 -1.800 0.00 0.00 +0.114 A ATOM 33 N LIG 1 7.397 -0.034 -2.385 0.00 0.00 -0.263 NA ATOM 34 C LIG 1 8.470 -0.023 -1.567 0.00 0.00 +0.111 A ATOM 35 C LIG 1 8.393 -0.179 -0.194 0.00 0.00 +0.020 A ATOM 36 C LIG 1 7.137 -0.351 0.381 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 5 23 TORSDOF 9