REMARK Name = BDB052768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.469 0.597 -2.087 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.657 1.801 -2.618 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -0.801 1.961 -4.147 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.204 0.664 -4.846 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -2.442 0.076 -4.339 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -3.230 0.373 -4.915 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -2.728 0.392 -2.936 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.788 1.709 -2.135 0.00 0.00 -0.043 A ATOM 9 C LIG 1 1.181 2.441 -1.006 0.00 0.00 +0.007 A ATOM 10 C LIG 1 2.485 2.347 -0.512 0.00 0.00 +0.046 A ATOM 11 C LIG 1 3.421 1.517 -1.127 0.00 0.00 +0.121 A ATOM 12 C LIG 1 3.040 0.781 -2.247 0.00 0.00 +0.046 A ATOM 13 C LIG 1 1.734 0.875 -2.744 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 4.658 1.512 -0.543 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 5.642 0.649 -1.120 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 6.943 0.772 -0.326 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 6.788 0.082 0.926 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 8.005 -0.341 1.406 0.00 0.00 +0.157 A ATOM 19 C LIG 1 8.712 0.443 2.324 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 8.112 1.970 2.862 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 9.938 -0.001 2.832 0.00 0.00 +0.027 A ATOM 22 C LIG 1 10.468 -1.235 2.434 0.00 0.00 -0.047 A ATOM 23 C LIG 1 11.771 -1.721 3.002 0.00 0.00 +0.044 C ATOM 24 C LIG 1 9.738 -2.035 1.546 0.00 0.00 +0.027 A ATOM 25 C LIG 1 8.511 -1.594 1.040 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 7.660 -2.633 -0.050 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -1.865 -0.230 0.249 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -1.929 0.838 -0.647 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -2.421 1.926 -0.330 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -1.359 -1.539 -0.095 0.00 0.00 +0.077 C ATOM 31 C LIG 1 0.123 -1.771 -0.273 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -0.596 -2.416 0.868 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -2.476 -0.065 1.576 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -6.024 -1.315 0.873 0.00 0.00 -0.038 A ATOM 35 C LIG 1 -4.801 -0.635 0.786 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -3.770 -0.841 1.727 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -4.007 -1.734 2.784 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -2.839 -2.042 4.018 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -5.226 -2.412 2.880 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -6.227 -2.209 1.931 0.00 0.00 +0.005 A BRANCH 34 41 ATOM 41 C LIG 1 -7.108 -1.089 -0.153 0.00 0.00 +0.130 C BRANCH 41 44 ATOM 42 N LIG 1 -8.172 0.918 0.725 0.00 0.00 -0.315 N ATOM 43 H LIG 1 -7.229 1.285 0.758 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -8.340 -0.420 0.428 0.00 0.00 +0.217 C ATOM 45 O LIG 1 -9.393 -1.028 0.602 0.00 0.00 -0.275 OA BRANCH 42 47 ATOM 46 C LIG 1 -9.220 1.494 2.868 0.00 0.00 +0.024 C ATOM 47 C LIG 1 -9.217 1.687 1.362 0.00 0.00 +0.101 C ENDBRANCH 42 47 ENDBRANCH 41 44 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 13