REMARK Name = BDB046158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.892 -1.402 -0.569 0.00 0.00 +0.040 A ATOM 2 C LIG 1 -3.197 -1.006 -0.896 0.00 0.00 +0.174 A ATOM 3 C LIG 1 -3.811 0.154 -0.464 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -5.109 0.110 -1.058 0.00 0.00 +0.121 A ATOM 5 N LIG 1 -5.261 -1.018 -1.773 0.00 0.00 -0.077 NA ATOM 6 C LIG 1 -3.092 1.013 0.384 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -1.782 0.662 0.745 0.00 0.00 +0.047 A ATOM 8 O LIG 1 -4.066 -1.700 -1.678 0.00 0.00 -0.354 OA ATOM 9 C LIG 1 -1.190 -0.523 0.289 0.00 0.00 +0.127 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -6.192 1.085 -0.958 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -7.517 0.653 -0.795 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -8.558 1.578 -0.692 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -8.287 2.943 -0.757 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.976 3.385 -0.930 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -5.933 2.461 -1.032 0.00 0.00 +0.010 A ENDBRANCH 4 10 BRANCH 1 16 ATOM 16 C LIG 1 -1.290 -2.688 -1.075 0.00 0.00 +0.042 C BRANCH 16 18 ATOM 17 C LIG 1 -2.689 -4.320 0.302 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -1.292 -3.820 -0.041 0.00 0.00 +0.001 C ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 9 19 ATOM 19 O LIG 1 0.089 -0.915 0.594 0.00 0.00 -0.492 OA BRANCH 19 20 ATOM 20 C LIG 1 0.773 -0.288 1.680 0.00 0.00 +0.230 C BRANCH 20 21 ATOM 21 C LIG 1 1.651 0.850 1.165 0.00 0.00 +0.052 C BRANCH 21 22 ATOM 22 C LIG 1 2.412 1.507 2.311 0.00 0.00 +0.078 C BRANCH 22 23 ATOM 23 S LIG 1 3.387 2.940 1.734 0.00 0.00 -0.124 S BRANCH 23 24 ATOM 24 C LIG 1 4.780 2.087 0.997 0.00 0.00 +0.026 A ATOM 25 C LIG 1 5.833 1.519 1.731 0.00 0.00 +0.055 A ATOM 26 CL LIG 1 5.908 1.589 3.459 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 6.885 0.870 1.073 0.00 0.00 +0.025 A ATOM 28 C LIG 1 6.912 0.786 -0.327 0.00 0.00 -0.035 A ATOM 29 C LIG 1 5.866 1.360 -1.058 0.00 0.00 +0.005 A ATOM 30 C LIG 1 4.816 2.010 -0.402 0.00 0.00 +0.016 A BRANCH 28 31 ATOM 31 C LIG 1 8.036 0.063 -1.031 0.00 0.00 +0.155 C BRANCH 31 32 ATOM 32 C LIG 1 7.811 -1.423 -1.163 0.00 0.00 +0.309 C ATOM 33 O LIG 1 6.885 -2.088 -0.731 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 8.807 -2.021 -1.852 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 8.550 -2.968 -1.865 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 9 19 TORSDOF 12