REMARK Name = BDB009893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.320 0.387 0.887 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.647 0.538 -0.230 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.044 0.999 0.279 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.455 0.377 1.626 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.538 -0.728 2.176 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.745 -2.078 1.465 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.063 -0.324 2.032 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.763 -0.708 2.862 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -3.149 0.852 -0.765 0.00 0.00 -0.038 A ATOM 10 C LIG 1 -3.498 -0.391 -1.317 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -4.511 -0.484 -2.278 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -4.914 -2.022 -2.937 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -5.194 0.648 -2.704 0.00 0.00 +0.058 A ATOM 14 C LIG 1 -4.854 1.877 -2.158 0.00 0.00 +0.125 A ATOM 15 F LIG 1 -5.505 2.977 -2.556 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.848 1.989 -1.200 0.00 0.00 +0.042 A ENDBRANCH 3 9 BRANCH 2 17 ATOM 17 C LIG 1 -0.177 1.443 -1.374 0.00 0.00 -0.026 A ATOM 18 C LIG 1 -0.060 2.836 -1.225 0.00 0.00 +0.007 A ATOM 19 C LIG 1 0.373 3.636 -2.286 0.00 0.00 +0.020 A ATOM 20 C LIG 1 0.700 3.051 -3.506 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 1.236 4.037 -4.810 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 0.599 1.674 -3.674 0.00 0.00 +0.020 A ATOM 23 C LIG 1 0.162 0.874 -2.615 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 24 ATOM 24 C LIG 1 1.793 0.515 0.623 0.00 0.00 +0.097 C BRANCH 24 26 ATOM 25 C LIG 1 1.955 2.808 1.767 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.507 1.392 1.684 0.00 0.00 +0.021 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 2.456 -0.869 0.514 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 S LIG 1 3.684 -0.913 -0.780 0.00 0.00 -0.027 S ATOM 29 O LIG 1 2.977 -1.019 -2.044 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.619 0.170 -0.545 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.569 -2.458 -0.497 0.00 0.00 +0.124 C ATOM 32 C LIG 1 5.721 -2.586 -1.491 0.00 0.00 +0.031 C ATOM 33 C LIG 1 3.649 -3.669 -0.589 0.00 0.00 +0.031 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 5 34 ATOM 34 C LIG 1 -1.810 -0.923 3.695 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -3.236 -1.260 4.027 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -4.150 -0.465 4.163 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -3.451 -2.583 4.139 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -4.402 -2.657 4.367 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10