REMARK Name = BDB055789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.751 -2.006 -0.325 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.597 -1.161 0.775 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.325 -0.905 1.299 0.00 0.00 +0.086 A ATOM 4 CL LIG 1 -0.202 0.129 2.677 0.00 0.00 -0.080 Cl ATOM 5 C LIG 1 0.812 -1.455 0.701 0.00 0.00 +0.165 A ATOM 6 C LIG 1 0.661 -2.300 -0.402 0.00 0.00 +0.086 A ATOM 7 CL LIG 1 2.014 -3.060 -1.157 0.00 0.00 -0.080 Cl ATOM 8 C LIG 1 -0.612 -2.554 -0.924 0.00 0.00 +0.048 A ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 -3.001 -2.244 -0.976 0.00 0.00 -0.216 N ATOM 10 H LIG 1 -3.034 -2.922 -1.738 0.00 0.00 +0.174 HD BRANCH 9 12 ATOM 11 O LIG 1 -4.274 -2.558 1.190 0.00 0.00 -0.150 OA ATOM 12 S LIG 1 -4.490 -2.171 -0.186 0.00 0.00 +0.074 S ATOM 13 O LIG 1 -5.406 -2.875 -1.056 0.00 0.00 -0.150 OA BRANCH 12 14 ATOM 14 C LIG 1 -4.960 -0.462 -0.242 0.00 0.00 +0.127 A ATOM 15 C LIG 1 -6.012 0.003 0.555 0.00 0.00 +0.069 A ATOM 16 CL LIG 1 -6.961 -1.010 1.579 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 -6.361 1.359 0.519 0.00 0.00 +0.042 A ATOM 18 C LIG 1 -5.671 2.237 -0.314 0.00 0.00 +0.042 A ATOM 19 CL LIG 1 -6.106 3.900 -0.353 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 -4.636 1.775 -1.123 0.00 0.00 +0.022 A ATOM 21 C LIG 1 -4.281 0.425 -1.093 0.00 0.00 +0.032 A ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 1 9 BRANCH 5 22 ATOM 22 O LIG 1 2.052 -1.218 1.246 0.00 0.00 -0.452 OA BRANCH 22 23 ATOM 23 C LIG 1 2.846 -0.269 0.647 0.00 0.00 +0.147 A ATOM 24 C LIG 1 4.203 -0.327 0.945 0.00 0.00 +0.057 A ATOM 25 C LIG 1 5.087 0.606 0.384 0.00 0.00 +0.004 A ATOM 26 C LIG 1 4.554 1.594 -0.473 0.00 0.00 +0.071 A ATOM 27 C LIG 1 5.428 2.518 -1.030 0.00 0.00 +0.028 A ATOM 28 C LIG 1 6.800 2.487 -0.763 0.00 0.00 +0.002 A ATOM 29 C LIG 1 7.319 1.513 0.082 0.00 0.00 +0.001 A ATOM 30 N LIG 1 3.242 1.665 -0.758 0.00 0.00 -0.251 NA ATOM 31 C LIG 1 6.466 0.573 0.656 0.00 0.00 +0.010 A ATOM 32 C LIG 1 2.420 0.747 -0.195 0.00 0.00 +0.157 A ENDBRANCH 22 23 ENDBRANCH 5 22 TORSDOF 5