REMARK Name = BDB020300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.002 -0.667 0.710 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.157 -0.970 -0.035 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.430 -0.713 0.695 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -3.697 -1.071 -0.116 0.00 0.00 +0.143 C ATOM 5 N LIG 1 -3.609 -0.635 -1.507 0.00 0.00 -0.263 N ATOM 6 C LIG 1 -4.590 0.075 -2.172 0.00 0.00 +0.408 C ATOM 7 O LIG 1 -4.536 0.342 -3.368 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -2.432 -1.120 -2.207 0.00 0.00 +0.130 C ATOM 9 C LIG 1 -1.164 -0.669 -1.476 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -0.085 -0.158 1.833 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -2.531 -1.607 1.953 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -2.993 -1.086 3.126 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -3.005 -1.764 3.878 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -2.285 -2.817 1.912 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -3.153 0.305 3.491 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -4.501 0.792 3.058 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -5.930 0.116 3.732 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -6.933 1.119 2.782 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -6.203 1.973 1.985 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -4.800 1.789 2.149 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 1.382 -1.034 0.076 0.00 0.00 +0.144 C BRANCH 21 25 ATOM 22 N LIG 1 3.630 2.325 -1.460 0.00 0.00 -0.175 NA ATOM 23 C LIG 1 3.594 2.151 0.007 0.00 0.00 +0.110 C ATOM 24 C LIG 1 2.340 1.363 0.393 0.00 0.00 +0.022 C ATOM 25 C LIG 1 2.014 0.217 -0.592 0.00 0.00 +0.017 C ATOM 26 C LIG 1 3.251 -0.144 -1.430 0.00 0.00 +0.022 C ATOM 27 C LIG 1 3.754 1.061 -2.225 0.00 0.00 +0.110 C BRANCH 22 28 ATOM 28 S LIG 1 4.616 3.596 -2.034 0.00 0.00 +0.080 S ATOM 29 O LIG 1 4.551 3.604 -3.482 0.00 0.00 -0.151 OA ATOM 30 O LIG 1 4.354 4.789 -1.257 0.00 0.00 -0.151 OA BRANCH 28 34 ATOM 31 C LIG 1 9.857 3.593 -1.903 0.00 0.00 +0.150 C ATOM 32 N LIG 1 8.470 3.269 -1.670 0.00 0.00 -0.338 N ATOM 33 C LIG 1 7.388 3.886 -2.227 0.00 0.00 +0.135 A ATOM 34 C LIG 1 6.293 3.231 -1.693 0.00 0.00 +0.211 A ATOM 35 N LIG 1 6.704 2.211 -0.843 0.00 0.00 -0.216 NA ATOM 36 C LIG 1 8.018 2.279 -0.842 0.00 0.00 +0.201 A ENDBRANCH 28 34 ENDBRANCH 22 28 ENDBRANCH 21 25 BRANCH 21 37 ATOM 37 N LIG 1 2.265 -1.625 1.110 0.00 0.00 -0.303 NA ATOM 38 H LIG 1 3.224 -1.309 0.992 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 2.245 -3.092 1.185 0.00 0.00 +0.054 C ATOM 40 C LIG 1 0.875 -3.707 1.490 0.00 0.00 +0.019 C ATOM 41 C LIG 1 0.916 -5.240 1.523 0.00 0.00 +0.002 C ATOM 42 C LIG 1 2.300 -5.814 1.808 0.00 0.00 +0.000 C ATOM 43 C LIG 1 3.076 -4.941 2.782 0.00 0.00 +0.002 C ATOM 44 C LIG 1 3.269 -3.514 2.261 0.00 0.00 +0.019 C ENDBRANCH 37 39 ENDBRANCH 21 37 ENDBRANCH 1 21 BRANCH 6 45 ATOM 45 O LIG 1 -5.629 0.449 -1.328 0.00 0.00 -0.410 OA BRANCH 45 46 ATOM 46 C LIG 1 -6.593 1.260 -1.935 0.00 0.00 +0.151 A ATOM 47 C LIG 1 -6.400 2.638 -2.075 0.00 0.00 +0.083 A ATOM 48 CL LIG 1 -4.954 3.415 -1.540 0.00 0.00 -0.080 Cl ATOM 49 C LIG 1 -7.412 3.416 -2.639 0.00 0.00 +0.024 A ATOM 50 C LIG 1 -8.608 2.818 -3.048 0.00 0.00 +0.002 A ATOM 51 C LIG 1 -8.797 1.444 -2.890 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -7.790 0.660 -2.327 0.00 0.00 +0.048 A ENDBRANCH 45 46 ENDBRANCH 6 45 TORSDOF 11