REMARK Name = BDB011951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.169 1.301 -0.353 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.171 1.446 0.362 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -1.590 2.568 0.673 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.963 0.303 0.434 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.618 -0.749 1.383 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.306 -0.943 1.907 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.115 -1.884 2.945 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.159 -2.657 3.444 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.421 -2.516 2.903 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.879 -0.343 1.345 0.00 0.00 -0.267 N ATOM 11 C LIG 1 1.978 -0.026 2.151 0.00 0.00 +0.220 C ATOM 12 O LIG 1 1.918 0.067 3.381 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -2.642 -1.580 1.890 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.820 -0.044 -0.088 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 2.034 2.873 -0.776 0.00 0.00 +0.230 C ATOM 16 N LIG 1 0.999 2.452 0.024 0.00 0.00 -0.301 N ATOM 17 H LIG 1 0.551 3.117 0.649 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 2.437 2.181 -1.714 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 2.724 4.197 -0.349 0.00 0.00 +0.137 C ATOM 20 C LIG 1 1.741 5.324 -0.034 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 3.195 5.165 -2.572 0.00 0.00 +0.101 C ATOM 22 N LIG 1 3.748 4.587 -1.351 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 4.244 3.730 -1.614 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 -3.364 0.544 0.054 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 -3.979 -0.487 -0.891 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -5.304 -0.999 -0.664 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -5.816 -1.982 -1.550 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -7.093 -2.534 -1.355 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -7.892 -2.116 -0.297 0.00 0.00 +0.018 A ATOM 30 C LIG 1 -7.435 -1.143 0.576 0.00 0.00 +0.016 A ATOM 31 BR LIG 1 -9.608 -2.868 -0.056 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 -5.051 -2.409 -2.638 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -3.796 -1.862 -2.892 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -6.162 -0.593 0.392 0.00 0.00 +0.010 A ATOM 35 C LIG 1 -3.261 -0.892 -2.045 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 -2.056 -0.275 -2.271 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -1.373 -0.577 -3.483 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 38 ATOM 38 C LIG 1 3.331 0.177 1.485 0.00 0.00 +0.100 C BRANCH 38 39 ATOM 39 C LIG 1 3.940 -1.142 0.991 0.00 0.00 +0.002 C ATOM 40 C LIG 1 4.282 -2.089 2.156 0.00 0.00 +0.032 C ATOM 41 C LIG 1 5.432 -3.035 1.819 0.00 0.00 +0.160 C ATOM 42 O LIG 1 5.432 -3.331 0.427 0.00 0.00 -0.380 OA ATOM 43 C LIG 1 5.781 -2.199 -0.372 0.00 0.00 +0.160 C ATOM 44 C LIG 1 5.194 -0.886 0.152 0.00 0.00 +0.032 C ENDBRANCH 38 39 ENDBRANCH 11 38 TORSDOF 8