REMARK Name = BDB020337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.848 -0.333 -0.109 0.00 0.00 +0.408 C ATOM 2 N LIG 1 3.858 0.589 -0.392 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.774 1.845 0.358 0.00 0.00 +0.143 C ATOM 4 C LIG 1 2.373 2.064 0.987 0.00 0.00 +0.179 C ATOM 5 N LIG 1 1.284 1.490 0.143 0.00 0.00 -0.286 N ATOM 6 C LIG 1 0.116 1.069 0.774 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -0.093 1.421 1.940 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 1.633 1.300 -1.268 0.00 0.00 +0.127 C ATOM 9 C LIG 1 2.838 0.359 -1.415 0.00 0.00 +0.130 C ATOM 10 O LIG 1 5.687 -0.180 0.771 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 2.208 3.575 1.269 0.00 0.00 +0.235 C ATOM 12 N LIG 1 0.911 4.017 1.392 0.00 0.00 -0.309 N ATOM 13 H LIG 1 0.220 3.313 1.647 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 3.172 4.316 1.470 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 0.615 5.393 1.704 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -0.653 5.799 1.018 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -0.767 5.757 -0.696 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -2.354 6.391 -0.672 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -2.794 6.638 0.610 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -1.817 6.282 1.587 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 4.771 -1.446 -0.941 0.00 0.00 -0.410 OA BRANCH 21 28 ATOM 22 C LIG 1 8.179 -5.761 0.553 0.00 0.00 +0.044 C ATOM 23 C LIG 1 7.236 -4.641 0.200 0.00 0.00 -0.046 A ATOM 24 C LIG 1 5.979 -4.485 0.836 0.00 0.00 -0.026 A ATOM 25 C LIG 1 5.515 -5.440 1.908 0.00 0.00 +0.045 C ATOM 26 C LIG 1 5.150 -3.410 0.448 0.00 0.00 +0.086 A ATOM 27 CL LIG 1 3.570 -3.208 1.138 0.00 0.00 -0.079 Cl ATOM 28 C LIG 1 5.589 -2.502 -0.526 0.00 0.00 +0.152 A ATOM 29 C LIG 1 6.816 -2.660 -1.159 0.00 0.00 +0.048 A ATOM 30 C LIG 1 7.634 -3.725 -0.792 0.00 0.00 +0.007 A ENDBRANCH 21 28 ENDBRANCH 1 21 BRANCH 6 31 ATOM 31 C LIG 1 -0.877 0.164 -0.015 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -2.203 0.095 0.635 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -2.767 -0.638 0.216 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -2.970 1.345 0.671 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -4.235 1.095 1.504 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -5.065 2.366 1.696 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -4.884 3.385 0.572 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -4.613 2.710 -0.763 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -3.340 1.859 -0.734 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -0.287 -1.265 -0.083 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 -0.500 -1.982 -1.423 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 -1.943 -2.341 -1.792 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 -2.580 -3.348 -0.825 0.00 0.00 +0.081 C BRANCH 43 44 ATOM 44 N LIG 1 -3.849 -3.883 -1.311 0.00 0.00 -0.314 NA ATOM 45 H LIG 1 -3.829 -3.974 -2.325 0.00 0.00 +0.122 HD BRANCH 44 46 ATOM 46 C LIG 1 -5.090 -3.228 -0.889 0.00 0.00 +0.047 C ATOM 47 C LIG 1 -5.262 -3.152 0.629 0.00 0.00 +0.023 C ATOM 48 C LIG 1 -5.305 -1.861 -1.536 0.00 0.00 +0.023 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 6 31 TORSDOF 14