REMARK Name = BDB039231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.229 2.412 0.445 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.454 1.267 0.470 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.057 1.398 0.071 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.197 0.198 0.383 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.736 -0.979 0.950 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.912 -2.072 1.243 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.542 -2.050 0.964 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.016 -0.888 0.384 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.255 -0.508 -0.017 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.162 0.768 -0.556 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.078 1.209 -0.477 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.203 -1.035 1.297 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.817 0.211 0.094 0.00 0.00 +0.094 A ATOM 14 C LIG 1 6.023 -0.074 0.442 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.785 3.539 0.255 0.00 0.00 -0.226 OA ENDROOT BRANCH 9 16 ATOM 16 C LIG 1 -1.465 -1.315 0.105 0.00 0.00 +0.094 C ATOM 17 C LIG 1 -1.841 -1.631 1.562 0.00 0.00 +0.060 C ATOM 18 C LIG 1 -3.033 -2.554 1.667 0.00 0.00 -0.042 A ATOM 19 C LIG 1 -3.462 -3.335 0.577 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -4.564 -4.188 0.735 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -5.217 -4.287 1.964 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.779 -3.530 3.046 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.809 -3.235 -0.781 0.00 0.00 +0.037 C ATOM 24 C LIG 1 -3.692 -2.671 2.900 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -1.424 -2.593 -0.740 0.00 0.00 +0.030 C ENDBRANCH 9 16 BRANCH 10 26 ATOM 26 C LIG 1 -1.267 1.589 -1.178 0.00 0.00 +0.055 C ATOM 27 C LIG 1 -2.375 1.974 -0.184 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -3.784 1.870 -0.775 0.00 0.00 +0.015 C ATOM 29 C LIG 1 -3.883 2.450 -2.188 0.00 0.00 +0.098 C ATOM 30 C LIG 1 -2.825 1.888 -3.153 0.00 0.00 +0.015 C ATOM 31 C LIG 1 -1.791 0.981 -2.483 0.00 0.00 +0.012 C BRANCH 29 32 ATOM 32 C LIG 1 -3.826 3.963 -2.119 0.00 0.00 +0.308 C ATOM 33 O LIG 1 -2.837 4.668 -2.222 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -5.034 4.513 -1.886 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -4.851 5.475 -1.848 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 10 26 BRANCH 1 37 ATOM 36 C LIG 1 8.380 3.317 0.644 0.00 0.00 +0.282 C ATOM 37 O LIG 1 7.550 2.156 0.656 0.00 0.00 -0.454 OA ENDBRANCH 1 37 TORSDOF 5