REMARK Name = BDB026820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.108 -1.361 -0.609 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.038 -2.557 -0.439 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -1.868 -3.401 0.673 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -2.696 -4.508 0.868 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -3.697 -4.799 -0.055 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.861 -3.991 -1.178 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -3.034 -2.882 -1.375 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 0.149 -1.831 -1.260 0.00 0.00 -0.303 NA ATOM 9 H LIG 1 -0.078 -1.950 -2.252 0.00 0.00 +0.123 HD BRANCH 8 10 ATOM 10 C LIG 1 1.254 -0.870 -1.153 0.00 0.00 +0.086 C BRANCH 10 11 ATOM 11 C LIG 1 1.929 -0.891 0.226 0.00 0.00 +0.050 C BRANCH 11 15 ATOM 12 C LIG 1 5.242 1.857 0.352 0.00 0.00 +0.105 A ATOM 13 C LIG 1 3.961 2.303 0.683 0.00 0.00 +0.029 A ATOM 14 C LIG 1 2.889 1.410 0.644 0.00 0.00 +0.005 A ATOM 15 C LIG 1 3.095 0.069 0.286 0.00 0.00 -0.046 A ATOM 16 C LIG 1 4.388 -0.366 -0.037 0.00 0.00 +0.005 A ATOM 17 C LIG 1 5.464 0.523 0.002 0.00 0.00 +0.029 A BRANCH 12 18 ATOM 18 S LIG 1 6.609 2.975 0.431 0.00 0.00 +0.056 S ATOM 19 O LIG 1 7.826 2.229 0.647 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 6.247 4.117 1.239 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 6.688 3.539 -1.149 0.00 0.00 -0.204 NA ATOM 22 H LIG 1 7.578 3.269 -1.568 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 6.512 4.544 -1.166 0.00 0.00 +0.144 HD ENDBRANCH 18 21 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.745 -0.210 -1.427 0.00 0.00 +0.186 C ATOM 25 O LIG 1 -1.559 -0.150 -2.650 0.00 0.00 -0.290 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.553 0.825 -0.760 0.00 0.00 +0.044 A ATOM 27 C LIG 1 -3.091 0.932 0.572 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -3.766 2.158 0.649 0.00 0.00 +0.047 A ATOM 29 C LIG 1 -4.415 2.612 1.806 0.00 0.00 +0.027 A ATOM 30 C LIG 1 -4.388 1.792 2.933 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -3.740 0.565 2.893 0.00 0.00 +0.042 A ATOM 32 CL LIG 1 -3.728 -0.435 4.296 0.00 0.00 -0.084 Cl ATOM 33 N LIG 1 -3.663 2.764 -0.579 0.00 0.00 -0.360 N ATOM 34 H LIG 1 -4.067 3.661 -0.815 0.00 0.00 +0.165 HD ATOM 35 C LIG 1 -3.095 0.123 1.731 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -2.946 1.976 -1.428 0.00 0.00 +0.095 A ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 9