REMARK Name = BDB054372 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.011 -1.061 2.696 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -2.434 -0.675 1.358 0.00 0.00 -0.005 A ATOM 3 C LIG 1 -3.271 -0.178 0.338 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -2.705 0.169 -0.883 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.328 0.029 -1.094 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -0.494 -0.462 -0.091 0.00 0.00 +0.122 A ATOM 7 C LIG 1 -1.051 -0.812 1.137 0.00 0.00 +0.052 A ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 -4.586 -0.096 0.677 0.00 0.00 -0.475 OA BRANCH 8 9 ATOM 9 C LIG 1 -5.644 0.426 -0.141 0.00 0.00 +0.200 C ATOM 10 C LIG 1 -5.921 -0.456 -1.362 0.00 0.00 +0.067 C ATOM 11 C LIG 1 -5.459 1.913 -0.463 0.00 0.00 +0.067 C BRANCH 9 12 ATOM 12 C LIG 1 -6.881 0.320 0.778 0.00 0.00 +0.348 C ATOM 13 O LIG 1 -6.928 -0.094 1.927 0.00 0.00 -0.247 OA BRANCH 12 14 ATOM 14 O LIG 1 -8.026 0.751 0.198 0.00 0.00 -0.478 OA ATOM 15 H LIG 1 -8.698 0.619 0.901 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 6 16 ATOM 16 O LIG 1 0.825 -0.546 -0.436 0.00 0.00 -0.485 OA BRANCH 16 17 ATOM 17 C LIG 1 1.719 -1.081 0.540 0.00 0.00 +0.293 C BRANCH 17 18 ATOM 18 C LIG 1 3.081 -1.096 -0.069 0.00 0.00 +0.136 A ATOM 19 S LIG 1 3.473 -2.148 -1.365 0.00 0.00 +0.032 S ATOM 20 N LIG 1 5.052 -1.627 -1.445 0.00 0.00 -0.189 NA ATOM 21 C LIG 1 5.212 -0.686 -0.505 0.00 0.00 +0.169 A ATOM 22 N LIG 1 4.116 -0.370 0.305 0.00 0.00 -0.220 NA BRANCH 21 23 ATOM 23 C LIG 1 6.492 0.001 -0.302 0.00 0.00 +0.021 A ATOM 24 C LIG 1 7.617 -0.318 -1.080 0.00 0.00 +0.033 A ATOM 25 C LIG 1 8.836 0.342 -0.880 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 10.169 -0.114 -1.881 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 8.943 1.332 0.102 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 10.413 2.186 0.404 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 7.830 1.657 0.881 0.00 0.00 +0.022 A ATOM 30 C LIG 1 6.614 0.996 0.679 0.00 0.00 +0.013 A ENDBRANCH 21 23 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 TORSDOF 8