REMARK Name = BDB057004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.311 1.784 0.134 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.424 2.038 1.057 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.755 1.725 0.890 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -3.545 1.830 1.832 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.936 2.620 2.297 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.303 3.385 1.845 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.903 2.489 0.767 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.826 -0.025 -1.056 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.166 0.705 -1.667 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.012 0.281 0.012 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.387 -0.557 0.817 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.253 -1.377 -1.331 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 5.338 -1.912 -0.004 0.00 0.00 -0.010 A ATOM 14 C LIG 1 4.274 -2.003 0.902 0.00 0.00 +0.009 A ATOM 15 C LIG 1 2.956 -1.837 0.470 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.675 -1.579 -0.879 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.739 -1.477 -1.785 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.057 -1.644 -1.351 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.785 0.193 -0.162 0.00 0.00 +0.067 C ATOM 20 C LIG 1 7.795 -1.195 0.373 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.721 -2.073 0.440 0.00 0.00 +0.042 A ATOM 22 S LIG 1 7.232 -3.552 1.155 0.00 0.00 -0.075 S ATOM 23 C LIG 1 8.812 -2.917 1.310 0.00 0.00 +0.156 A ATOM 24 N LIG 1 8.991 -1.691 0.873 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -0.050 4.638 1.254 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.958 4.562 0.910 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.223 1.147 -0.473 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -4.471 1.867 -1.077 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -4.723 1.329 -2.504 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -4.194 3.380 -1.188 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -5.761 1.655 -0.262 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -3.461 -0.276 -0.232 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -3.890 -0.508 0.657 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -2.851 -1.261 -0.980 0.00 0.00 +0.218 C ATOM 35 O LIG 1 -2.218 -0.991 -2.005 0.00 0.00 -0.275 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.022 -2.700 -0.445 0.00 0.00 +0.089 C ATOM 37 C LIG 1 -4.459 -3.218 -0.153 0.00 0.00 +0.087 C ATOM 38 C LIG 1 -3.886 -3.835 1.135 0.00 0.00 +0.135 C ATOM 39 O LIG 1 -4.294 -4.660 1.923 0.00 0.00 -0.297 OA ATOM 40 C LIG 1 -2.596 -3.004 1.021 0.00 0.00 +0.087 C ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 9