REMARK Name = BDB039250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.789 2.515 0.987 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.092 1.448 0.449 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.634 1.469 0.363 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.006 0.159 -0.036 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.784 -0.983 -0.337 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.171 -2.195 -0.682 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.780 -2.311 -0.771 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.018 -1.169 -0.494 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.345 -0.911 -0.485 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.518 0.413 -0.117 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.650 0.988 0.094 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.287 -0.909 -0.226 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.605 0.036 -0.133 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.793 0.517 -0.421 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.006 2.646 0.917 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.832 1.142 0.029 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.053 2.102 -1.150 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -1.138 3.330 -1.132 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -0.881 3.896 0.271 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -1.911 3.394 1.285 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.918 1.867 1.389 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -0.868 5.408 0.230 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -1.698 6.167 0.703 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 0.210 5.897 -0.416 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 0.101 6.869 -0.359 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 5.653 4.524 2.185 0.00 0.00 +0.282 C ATOM 27 O LIG 1 4.972 3.411 1.606 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.365 -1.920 -0.792 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -2.256 -1.526 -1.975 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.136 -2.346 0.473 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -2.912 -3.630 0.290 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -4.291 -3.599 0.031 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -5.013 -4.786 -0.152 0.00 0.00 -0.050 A ATOM 34 C LIG 1 -6.481 -4.737 -0.459 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -4.339 -6.011 -0.096 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -2.969 -6.051 0.164 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -2.259 -4.867 0.358 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7