REMARK Name = BDB052013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.533 -0.232 -0.038 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -2.521 -1.156 1.000 0.00 0.00 +0.048 A ATOM 3 S LIG 1 -0.926 -1.785 1.173 0.00 0.00 -0.068 S ATOM 4 C LIG 1 -0.390 -0.804 -0.131 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -1.324 -0.069 -0.699 0.00 0.00 -0.240 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -3.587 -1.663 1.863 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -3.497 -1.608 3.254 0.00 0.00 +0.121 A ATOM 8 N LIG 1 -4.459 -2.046 4.102 0.00 0.00 -0.243 NA ATOM 9 C LIG 1 -5.564 -2.567 3.533 0.00 0.00 +0.129 A ATOM 10 CL LIG 1 -6.754 -3.109 4.640 0.00 0.00 -0.062 Cl ATOM 11 C LIG 1 -5.763 -2.672 2.167 0.00 0.00 +0.041 A ATOM 12 C LIG 1 -4.755 -2.212 1.321 0.00 0.00 +0.013 A ENDBRANCH 2 6 BRANCH 1 16 ATOM 13 C LIG 1 -5.948 1.947 -1.405 0.00 0.00 +0.120 A ATOM 14 C LIG 1 -5.108 1.300 -2.311 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -3.989 0.595 -1.851 0.00 0.00 +0.013 A ATOM 16 C LIG 1 -3.701 0.519 -0.482 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -4.534 1.188 0.421 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -5.651 1.891 -0.041 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 19 C LIG 1 -7.421 2.741 -3.093 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -7.069 2.663 -1.717 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 1 16 BRANCH 4 21 ATOM 21 C LIG 1 1.044 -0.845 -0.570 0.00 0.00 +0.291 C BRANCH 21 22 ATOM 22 O LIG 1 1.816 -0.206 0.447 0.00 0.00 -0.485 OA BRANCH 22 23 ATOM 23 C LIG 1 3.165 -0.121 0.244 0.00 0.00 +0.122 A ATOM 24 C LIG 1 3.865 -0.590 -0.866 0.00 0.00 +0.052 A ATOM 25 C LIG 1 5.261 -0.432 -0.952 0.00 0.00 -0.005 A ATOM 26 C LIG 1 5.996 -0.947 -2.160 0.00 0.00 +0.047 C ATOM 27 C LIG 1 5.958 0.208 0.089 0.00 0.00 +0.124 A ATOM 28 C LIG 1 5.252 0.673 1.200 0.00 0.00 +0.049 A ATOM 29 C LIG 1 3.866 0.507 1.273 0.00 0.00 +0.049 A BRANCH 27 30 ATOM 30 O LIG 1 7.311 0.325 -0.088 0.00 0.00 -0.481 OA BRANCH 30 31 ATOM 31 C LIG 1 8.058 0.948 0.948 0.00 0.00 +0.349 C BRANCH 31 32 ATOM 32 C LIG 1 9.533 0.998 0.601 0.00 0.00 +0.343 C ATOM 33 O LIG 1 10.302 1.904 0.888 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 9.994 -0.105 -0.023 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 10.945 0.076 -0.167 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 10