REMARK Name = BDB055800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.742 -0.071 -1.319 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.799 0.596 -2.107 0.00 0.00 +0.048 A ATOM 3 C LIG 1 0.366 1.118 -1.535 0.00 0.00 +0.086 A ATOM 4 CL LIG 1 1.469 1.954 -2.568 0.00 0.00 -0.080 Cl ATOM 5 C LIG 1 0.598 0.983 -0.163 0.00 0.00 +0.165 A ATOM 6 C LIG 1 -0.375 0.374 0.634 0.00 0.00 +0.086 A ATOM 7 CL LIG 1 -0.183 0.249 2.346 0.00 0.00 -0.080 Cl ATOM 8 C LIG 1 -1.540 -0.148 0.060 0.00 0.00 +0.048 A ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 -2.941 -0.502 -1.968 0.00 0.00 -0.216 N ATOM 10 H LIG 1 -2.986 -0.453 -2.987 0.00 0.00 +0.174 HD BRANCH 9 12 ATOM 11 O LIG 1 -3.008 -2.702 -0.713 0.00 0.00 -0.150 OA ATOM 12 S LIG 1 -3.885 -1.784 -1.403 0.00 0.00 +0.074 S ATOM 13 O LIG 1 -4.688 -2.181 -2.539 0.00 0.00 -0.150 OA BRANCH 12 14 ATOM 14 C LIG 1 -5.001 -1.055 -0.233 0.00 0.00 +0.127 A ATOM 15 C LIG 1 -5.753 -1.870 0.619 0.00 0.00 +0.069 A ATOM 16 CL LIG 1 -5.720 -3.595 0.574 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 -6.617 -1.285 1.554 0.00 0.00 +0.042 A ATOM 18 C LIG 1 -6.732 0.101 1.627 0.00 0.00 +0.042 A ATOM 19 CL LIG 1 -7.795 0.811 2.777 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 -5.998 0.916 0.769 0.00 0.00 +0.022 A ATOM 21 C LIG 1 -5.135 0.341 -0.165 0.00 0.00 +0.032 A ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 1 9 BRANCH 5 22 ATOM 22 O LIG 1 1.718 1.519 0.425 0.00 0.00 -0.453 OA BRANCH 22 23 ATOM 23 C LIG 1 2.900 0.820 0.303 0.00 0.00 +0.129 A ATOM 24 C LIG 1 4.064 1.581 0.417 0.00 0.00 +0.056 A ATOM 25 C LIG 1 5.328 0.975 0.319 0.00 0.00 +0.004 A ATOM 26 C LIG 1 5.434 -0.417 0.114 0.00 0.00 +0.071 A ATOM 27 N LIG 1 6.620 -1.042 0.014 0.00 0.00 -0.255 NA ATOM 28 C LIG 1 7.741 -0.293 0.115 0.00 0.00 +0.111 A ATOM 29 C LIG 1 7.740 1.074 0.316 0.00 0.00 +0.020 A ATOM 30 C LIG 1 4.262 -1.156 0.020 0.00 0.00 +0.032 A ATOM 31 C LIG 1 6.513 1.716 0.420 0.00 0.00 +0.011 A ATOM 32 C LIG 1 3.000 -0.557 0.115 0.00 0.00 +0.048 A ENDBRANCH 22 23 ENDBRANCH 5 22 TORSDOF 5