REMARK Name = BDB013887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.538 0.588 0.129 0.00 0.00 -0.265 N ATOM 2 C LIG 1 -0.113 0.854 -1.213 0.00 0.00 +0.040 A ATOM 3 C LIG 1 0.846 0.034 -1.842 0.00 0.00 -0.026 A ATOM 4 C LIG 1 1.266 0.326 -3.150 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.733 1.412 -3.839 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.224 2.214 -3.229 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.391 -1.188 -1.153 0.00 0.00 +0.039 C ATOM 8 C LIG 1 2.336 -0.833 -0.013 0.00 0.00 +0.036 C ATOM 9 C LIG 1 1.873 0.348 0.840 0.00 0.00 +0.160 C ATOM 10 C LIG 1 -0.644 1.936 -1.927 0.00 0.00 +0.024 A ATOM 11 C LIG 1 0.362 0.291 1.156 0.00 0.00 +0.240 C ATOM 12 O LIG 1 -0.004 0.021 2.308 0.00 0.00 -0.273 OA ENDROOT BRANCH 9 13 ATOM 13 N LIG 1 2.596 0.366 2.114 0.00 0.00 -0.303 N ATOM 14 H LIG 1 2.034 0.235 2.953 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 3.878 0.858 2.231 0.00 0.00 +0.233 C ATOM 16 O LIG 1 4.539 1.233 1.268 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 CA LIG 1 4.404 0.847 3.678 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 N LIG 1 4.517 -0.560 4.141 0.00 0.00 -0.318 NA ATOM 19 H1 LIG 1 5.267 -1.018 3.624 0.00 0.00 +0.119 HD ATOM 20 H2 LIG 1 3.662 -1.061 3.907 0.00 0.00 +0.119 HD ENDBRANCH 17 18 BRANCH 17 21 ATOM 21 C LIG 1 5.747 1.593 3.758 0.00 0.00 +0.183 C BRANCH 21 22 ATOM 22 O LIG 1 6.098 1.862 5.116 0.00 0.00 -0.393 OA ATOM 23 H LIG 1 7.003 2.218 5.107 0.00 0.00 +0.209 HD ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 ENDBRANCH 9 13 BRANCH 1 24 ATOM 24 C LIG 1 -1.961 0.757 0.484 0.00 0.00 +0.153 C BRANCH 24 26 ATOM 25 C LIG 1 -3.838 0.634 -1.223 0.00 0.00 +0.125 A ATOM 26 C LIG 1 -2.932 -0.049 -0.377 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -2.936 -1.482 -0.343 0.00 0.00 -0.010 A ATOM 28 C LIG 1 -3.802 -2.187 -1.217 0.00 0.00 -0.016 A ATOM 29 C LIG 1 -3.817 -3.592 -1.233 0.00 0.00 +0.023 A ATOM 30 C LIG 1 -2.993 -4.319 -0.381 0.00 0.00 +0.018 A ATOM 31 C LIG 1 -2.156 -3.660 0.505 0.00 0.00 +0.016 A ATOM 32 BR LIG 1 -3.026 -6.207 -0.421 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 -4.659 -1.481 -2.065 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -2.135 -2.262 0.525 0.00 0.00 +0.010 A ATOM 35 C LIG 1 -4.688 -0.088 -2.061 0.00 0.00 +0.046 A BRANCH 25 37 ATOM 36 C LIG 1 -4.619 2.721 -2.093 0.00 0.00 +0.277 C ATOM 37 O LIG 1 -3.838 2.004 -1.144 0.00 0.00 -0.495 OA ENDBRANCH 25 37 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 8