REMARK Name = BDB038976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.904 -0.205 0.666 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.740 0.460 0.322 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.433 -0.160 0.526 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.275 0.589 -0.083 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.455 1.810 -0.773 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.365 2.469 -1.351 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.065 1.966 -1.242 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.888 0.769 -0.537 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.219 -0.006 -0.222 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.231 -1.118 0.477 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.538 -1.054 0.645 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.845 2.373 -0.938 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.961 0.089 0.026 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.773 1.907 0.180 0.00 0.00 +0.116 C ATOM 15 O LIG 1 8.011 0.321 0.699 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.571 -2.273 0.998 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -1.266 -3.113 -0.071 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -2.395 -3.802 0.695 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -2.884 -2.707 1.642 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -1.634 -1.923 2.042 0.00 0.00 +0.012 C BRANCH 18 21 ATOM 21 C LIG 1 -3.484 -4.303 -0.220 0.00 0.00 +0.308 C ATOM 22 O LIG 1 -3.424 -4.426 -1.431 0.00 0.00 -0.251 OA BRANCH 21 23 ATOM 23 O LIG 1 -4.591 -4.677 0.449 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 -5.192 -5.009 -0.251 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 10 16 BRANCH 1 26 ATOM 25 C LIG 1 7.863 -2.239 1.322 0.00 0.00 +0.282 C ATOM 26 O LIG 1 6.686 -1.514 0.968 0.00 0.00 -0.454 OA ENDBRANCH 1 26 BRANCH 9 27 ATOM 27 C LIG 1 -1.609 0.316 -0.572 0.00 0.00 +0.090 C ATOM 28 C LIG 1 -1.829 0.272 -2.087 0.00 0.00 +0.031 C BRANCH 27 29 ATOM 29 C LIG 1 -2.075 1.632 0.093 0.00 0.00 +0.060 C BRANCH 29 30 ATOM 30 C LIG 1 -3.576 1.848 0.037 0.00 0.00 -0.043 A ATOM 31 C LIG 1 -4.184 2.769 -0.843 0.00 0.00 -0.047 A ATOM 32 C LIG 1 -3.386 3.648 -1.768 0.00 0.00 +0.044 C ATOM 33 C LIG 1 -5.584 2.894 -0.843 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -6.375 2.128 0.012 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.778 1.230 0.888 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.391 1.095 0.902 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 9 27 TORSDOF 7