REMARK Name = BDB039129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.262 1.763 0.066 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.350 0.796 -0.318 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.922 0.967 -0.064 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.035 -0.058 -0.723 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.563 -1.117 -1.496 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.714 -2.044 -2.115 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.325 -1.972 -1.971 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.811 -0.931 -1.188 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.473 -0.553 -0.831 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.372 0.573 -0.032 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.892 0.918 0.124 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.055 -1.215 -1.702 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.634 0.007 -0.577 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.822 -0.558 -0.559 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.477 1.605 0.055 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.515 1.332 0.592 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.549 2.785 0.073 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -0.781 3.749 0.976 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -1.330 3.765 2.412 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -2.065 2.468 2.791 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.422 1.255 2.129 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -2.226 4.977 2.613 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.447 4.959 2.605 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.527 6.123 2.789 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -0.559 6.006 2.755 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 6.569 3.947 0.857 0.00 0.00 +0.282 C ATOM 27 O LIG 1 5.660 2.919 0.462 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.689 -1.255 -1.263 0.00 0.00 +0.086 C ATOM 29 C LIG 1 -2.494 -0.406 -2.251 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.514 -1.796 -0.071 0.00 0.00 +0.030 C BRANCH 30 31 ATOM 31 C LIG 1 -3.031 -3.235 -0.269 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -3.651 -3.779 1.024 0.00 0.00 +0.163 C ATOM 33 O LIG 1 -4.002 -5.160 0.934 0.00 0.00 -0.379 OA ATOM 34 C LIG 1 -4.339 -5.628 -0.371 0.00 0.00 +0.160 C ATOM 35 C LIG 1 -4.989 -4.553 -1.226 0.00 0.00 +0.028 C ATOM 36 C LIG 1 -4.054 -3.357 -1.409 0.00 0.00 +0.008 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7