REMARK Name = BDB054377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.790 0.766 2.682 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -1.999 0.926 1.415 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -2.216 0.095 0.306 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -1.429 0.223 -0.838 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.465 1.229 -0.913 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -0.262 2.094 0.165 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -1.036 1.943 1.321 0.00 0.00 +0.021 A ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 -3.141 -0.905 0.404 0.00 0.00 -0.475 OA BRANCH 8 9 ATOM 9 C LIG 1 -4.364 -0.758 -0.365 0.00 0.00 +0.200 C ATOM 10 C LIG 1 -4.878 0.680 -0.517 0.00 0.00 +0.067 C ATOM 11 C LIG 1 -4.226 -1.458 -1.719 0.00 0.00 +0.067 C BRANCH 9 12 ATOM 12 C LIG 1 -5.423 -1.542 0.440 0.00 0.00 +0.348 C ATOM 13 O LIG 1 -6.610 -1.608 0.153 0.00 0.00 -0.247 OA BRANCH 12 14 ATOM 14 O LIG 1 -4.911 -2.185 1.521 0.00 0.00 -0.478 OA ATOM 15 H LIG 1 -3.944 -2.009 1.571 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 6 16 ATOM 16 S LIG 1 0.977 3.369 0.025 0.00 0.00 -0.117 S BRANCH 16 17 ATOM 17 C LIG 1 2.073 2.936 1.426 0.00 0.00 +0.151 C BRANCH 17 18 ATOM 18 C LIG 1 2.624 1.550 1.330 0.00 0.00 +0.149 A ATOM 19 N LIG 1 3.518 1.214 0.314 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 3.836 -0.063 0.421 0.00 0.00 +0.128 A ATOM 21 S LIG 1 3.050 -0.785 1.772 0.00 0.00 +0.034 S ATOM 22 N LIG 1 2.281 0.620 2.226 0.00 0.00 -0.193 NA BRANCH 20 23 ATOM 23 C LIG 1 4.733 -0.789 -0.493 0.00 0.00 +0.010 A ATOM 24 C LIG 1 5.228 -0.117 -1.626 0.00 0.00 +0.032 A ATOM 25 C LIG 1 6.084 -0.751 -2.534 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 6.633 0.162 -3.894 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 6.463 -2.078 -2.322 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 7.514 -2.929 -3.395 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 5.983 -2.760 -1.203 0.00 0.00 +0.022 A ATOM 30 C LIG 1 5.127 -2.122 -0.296 0.00 0.00 +0.012 A ENDBRANCH 20 23 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 TORSDOF 8