REMARK Name = BDB026822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.237 -1.199 -0.050 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.201 -2.363 0.156 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -2.391 -2.867 1.456 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -3.260 -3.933 1.692 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -3.942 -4.523 0.632 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.747 -4.054 -0.665 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -2.876 -2.988 -0.905 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 0.151 -1.740 -0.078 0.00 0.00 -0.303 NA ATOM 9 H LIG 1 0.281 -2.159 -1.004 0.00 0.00 +0.123 HD BRANCH 8 10 ATOM 10 C LIG 1 1.156 -0.691 0.120 0.00 0.00 +0.086 C BRANCH 10 11 ATOM 11 C LIG 1 2.568 -1.286 0.029 0.00 0.00 +0.050 C BRANCH 11 15 ATOM 12 C LIG 1 5.562 1.748 0.622 0.00 0.00 +0.105 A ATOM 13 C LIG 1 5.104 1.008 1.715 0.00 0.00 +0.029 A ATOM 14 C LIG 1 4.141 0.018 1.518 0.00 0.00 +0.005 A ATOM 15 C LIG 1 3.631 -0.232 0.235 0.00 0.00 -0.046 A ATOM 16 C LIG 1 4.088 0.533 -0.848 0.00 0.00 +0.005 A ATOM 17 C LIG 1 5.052 1.525 -0.658 0.00 0.00 +0.029 A BRANCH 12 18 ATOM 18 S LIG 1 6.784 3.006 0.879 0.00 0.00 +0.056 S ATOM 19 O LIG 1 6.641 3.517 2.221 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 6.812 3.866 -0.282 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 8.208 2.108 0.812 0.00 0.00 -0.204 NA ATOM 22 H LIG 1 8.750 2.414 0.002 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 8.046 1.102 0.803 0.00 0.00 +0.144 HD ENDBRANCH 18 21 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.525 -0.388 -1.337 0.00 0.00 +0.186 C ATOM 25 O LIG 1 -0.919 -0.661 -2.382 0.00 0.00 -0.290 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.501 0.715 -1.327 0.00 0.00 +0.044 A ATOM 27 C LIG 1 -3.472 1.145 -0.352 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -4.117 2.272 -0.880 0.00 0.00 +0.066 A ATOM 29 C LIG 1 -5.126 2.963 -0.196 0.00 0.00 +0.065 A ATOM 30 C LIG 1 -5.511 2.507 1.064 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -4.903 1.387 1.617 0.00 0.00 +0.002 A ATOM 32 CL LIG 1 -5.884 4.343 -0.887 0.00 0.00 -0.081 Cl ATOM 33 N LIG 1 -3.578 2.512 -2.121 0.00 0.00 -0.359 N ATOM 34 H LIG 1 -3.867 3.268 -2.729 0.00 0.00 +0.165 HD ATOM 35 C LIG 1 -3.893 0.704 0.924 0.00 0.00 +0.011 A ATOM 36 C LIG 1 -2.620 1.585 -2.401 0.00 0.00 +0.095 A ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 9