REMARK Name = BDB050265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.907 0.627 1.230 0.00 0.00 -0.044 A ATOM 2 C LIG 1 -3.320 -0.506 1.802 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.931 -0.604 1.906 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -1.106 0.422 1.441 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -1.686 1.552 0.866 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.078 1.653 0.759 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -5.411 0.728 1.093 0.00 0.00 +0.078 C BRANCH 7 8 ATOM 8 C LIG 1 -5.921 0.021 -0.172 0.00 0.00 +0.230 C BRANCH 8 9 ATOM 9 C LIG 1 -7.315 0.559 -0.501 0.00 0.00 +0.334 C ATOM 10 O LIG 1 -8.378 -0.039 -0.463 0.00 0.00 -0.248 OA BRANCH 9 11 ATOM 11 O LIG 1 -7.293 1.849 -0.908 0.00 0.00 -0.479 OA ATOM 12 H LIG 1 -8.236 2.043 -1.096 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 O LIG 1 -5.956 -1.388 0.090 0.00 0.00 -0.365 OA BRANCH 13 15 ATOM 14 C LIG 1 -6.487 -2.238 -2.143 0.00 0.00 +0.034 C ATOM 15 C LIG 1 -5.500 -2.198 -0.991 0.00 0.00 +0.157 C ENDBRANCH 13 15 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 16 ATOM 16 O LIG 1 0.233 0.197 1.604 0.00 0.00 -0.491 OA BRANCH 16 17 ATOM 17 C LIG 1 1.125 1.213 1.135 0.00 0.00 +0.244 C BRANCH 17 18 ATOM 18 C LIG 1 2.563 0.759 1.439 0.00 0.00 +0.125 C BRANCH 18 19 ATOM 19 N LIG 1 3.581 1.761 1.068 0.00 0.00 -0.295 NA ATOM 20 C LIG 1 4.852 1.527 1.775 0.00 0.00 +0.089 C ATOM 21 C LIG 1 5.556 0.222 1.373 0.00 0.00 +0.051 C ATOM 22 C LIG 1 5.581 -0.009 -0.131 0.00 0.00 -0.035 C ATOM 23 C LIG 1 4.776 0.752 -0.903 0.00 0.00 -0.007 C ATOM 24 C LIG 1 3.836 1.803 -0.379 0.00 0.00 +0.112 C BRANCH 22 25 ATOM 25 C LIG 1 6.422 -0.980 -0.782 0.00 0.00 +0.015 A ATOM 26 S LIG 1 6.813 -2.460 0.020 0.00 0.00 -0.097 S ATOM 27 C LIG 1 7.756 -3.020 -1.287 0.00 0.00 +0.046 A ATOM 28 C LIG 1 7.795 -2.115 -2.319 0.00 0.00 +0.008 A ATOM 29 C LIG 1 7.033 -0.946 -2.028 0.00 0.00 +0.016 A ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 11