REMARK Name = BDB061843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.389 1.928 -1.303 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -1.554 1.313 -0.889 0.00 0.00 -0.307 N ATOM 3 H LIG 1 -1.527 0.306 -0.783 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.364 3.035 -1.828 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 9 ATOM 5 N LIG 1 4.523 -0.808 -0.926 0.00 0.00 -0.339 N ATOM 6 C LIG 1 3.250 -0.269 -0.832 0.00 0.00 +0.050 A ATOM 7 C LIG 1 3.137 0.683 -1.852 0.00 0.00 +0.001 A ATOM 8 C LIG 1 1.936 1.405 -1.991 0.00 0.00 +0.023 A ATOM 9 C LIG 1 0.868 1.149 -1.119 0.00 0.00 +0.037 A ATOM 10 C LIG 1 1.004 0.203 -0.100 0.00 0.00 +0.015 A ATOM 11 C LIG 1 4.366 0.694 -2.563 0.00 0.00 +0.027 A ATOM 12 C LIG 1 2.192 -0.522 0.058 0.00 0.00 +0.027 A ATOM 13 C LIG 1 5.194 -0.236 -1.982 0.00 0.00 +0.087 A BRANCH 5 15 ATOM 14 C LIG 1 5.178 -3.184 -0.816 0.00 0.00 +0.036 C ATOM 15 C LIG 1 5.080 -1.857 -0.055 0.00 0.00 +0.114 C BRANCH 15 16 ATOM 16 C LIG 1 6.356 -1.376 0.626 0.00 0.00 -0.022 A ATOM 17 C LIG 1 7.627 -1.881 0.312 0.00 0.00 +0.044 A ATOM 18 C LIG 1 8.757 -1.398 0.969 0.00 0.00 +0.124 A ATOM 19 F LIG 1 9.960 -1.896 0.654 0.00 0.00 -0.205 F ATOM 20 C LIG 1 8.659 -0.411 1.940 0.00 0.00 +0.038 A ATOM 21 C LIG 1 7.409 0.107 2.263 0.00 0.00 +0.003 A ATOM 22 C LIG 1 6.268 -0.371 1.611 0.00 0.00 +0.006 A ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 1 9 BRANCH 2 23 ATOM 23 C LIG 1 -2.829 1.919 -1.190 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 C LIG 1 -3.927 1.347 -0.322 0.00 0.00 -0.019 A ATOM 25 C LIG 1 -4.499 0.077 -0.559 0.00 0.00 +0.060 A ATOM 26 C LIG 1 -5.519 -0.387 0.297 0.00 0.00 +0.018 A ATOM 27 C LIG 1 -5.972 0.379 1.382 0.00 0.00 -0.026 A ATOM 28 C LIG 1 -5.376 1.620 1.620 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -4.370 2.098 0.779 0.00 0.00 +0.006 A BRANCH 25 30 ATOM 30 C LIG 1 -4.027 -0.801 -1.699 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -2.701 -1.102 -1.601 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -4.201 -0.226 -2.918 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -4.672 -2.001 -1.760 0.00 0.00 -0.166 F ENDBRANCH 25 30 BRANCH 27 34 ATOM 34 C LIG 1 -7.059 -0.143 2.285 0.00 0.00 +0.200 C BRANCH 34 35 ATOM 35 S LIG 1 -8.596 0.749 2.053 0.00 0.00 -0.030 S ATOM 36 O LIG 1 -8.413 2.127 2.469 0.00 0.00 -0.174 OA ATOM 37 O LIG 1 -9.646 -0.055 2.653 0.00 0.00 -0.174 OA ATOM 38 C LIG 1 -8.881 0.741 0.296 0.00 0.00 +0.194 C ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8