REMARK Name = BDB023653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.715 -0.680 0.166 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.915 0.201 0.922 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.556 0.263 0.654 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.535 1.092 1.290 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.645 0.874 0.605 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.547 -0.235 -0.349 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.740 1.835 2.229 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.941 -0.494 -0.332 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.710 -1.363 -1.074 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.159 -2.136 -2.018 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.087 -1.453 -0.837 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.046 0.078 -1.762 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.663 -0.910 -2.553 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.100 -0.633 -3.852 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.906 0.635 -4.391 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.441 0.979 -5.989 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.266 1.620 -3.647 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.829 1.339 -2.349 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.909 -2.015 -0.080 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.218 -0.746 0.434 0.00 0.00 +0.085 C ATOM 21 C LIG 1 5.913 0.488 -0.152 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.432 -0.726 1.851 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 4.823 -1.374 2.246 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.068 -1.448 0.211 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.409 -1.456 0.672 0.00 0.00 +0.172 C BRANCH 25 26 ATOM 26 C LIG 1 -2.863 -2.892 0.846 0.00 0.00 +0.017 C ATOM 27 C LIG 1 -4.362 -3.138 0.902 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -3.582 -3.569 -0.308 0.00 0.00 +0.012 C BRANCH 26 29 ATOM 29 C LIG 1 -1.945 -3.717 1.725 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 O LIG 1 -2.503 -4.998 2.001 0.00 0.00 -0.394 OA ATOM 31 H LIG 1 -1.845 -5.478 2.531 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 32 ATOM 32 C LIG 1 -1.876 1.581 0.943 0.00 0.00 +0.187 C BRANCH 32 33 ATOM 33 C LIG 1 -1.772 3.099 0.966 0.00 0.00 +0.146 A ATOM 34 N LIG 1 -1.081 3.721 -0.015 0.00 0.00 -0.237 NA ATOM 35 C LIG 1 -1.007 5.068 0.054 0.00 0.00 +0.133 A ATOM 36 C LIG 1 -1.615 5.814 1.037 0.00 0.00 +0.088 A ATOM 37 C LIG 1 -2.329 5.095 1.966 0.00 0.00 +0.133 A ATOM 38 N LIG 1 -2.437 3.749 1.947 0.00 0.00 -0.237 NA BRANCH 36 39 ATOM 39 C LIG 1 -1.520 7.231 1.082 0.00 0.00 +0.102 C ATOM 40 N LIG 1 -1.447 8.389 1.113 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11