REMARK Name = BDB039117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.818 1.192 -0.863 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.844 0.211 -0.915 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.502 0.456 -0.390 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.494 -0.619 -0.706 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.844 -1.784 -1.426 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.881 -2.756 -1.725 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.554 -2.626 -1.301 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.221 -1.479 -0.570 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.043 -1.023 0.001 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.309 0.203 0.587 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.580 0.523 0.434 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.257 -1.952 -1.927 0.00 0.00 +0.054 C ATOM 13 C LIG 1 2.156 -0.493 -0.278 0.00 0.00 +0.094 A ATOM 14 C LIG 1 6.251 -1.176 -1.069 0.00 0.00 +0.116 C ATOM 15 O LIG 1 8.003 0.997 -1.107 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.675 1.077 1.313 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -0.675 2.495 0.714 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -1.613 3.430 1.474 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -1.286 3.467 2.969 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -1.288 2.055 3.567 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -0.341 1.124 2.812 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -2.282 4.359 3.688 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.254 3.962 4.311 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -2.002 5.676 3.556 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -1.200 5.862 3.032 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.290 3.449 -0.447 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.316 2.407 -0.506 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.231 -1.752 -0.050 0.00 0.00 +0.086 C ATOM 29 C LIG 1 -1.742 -2.119 1.344 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.241 -1.058 -0.992 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -3.537 -1.855 -1.252 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -4.655 -1.508 -0.260 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -5.881 -2.406 -0.452 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -6.054 -2.906 -1.886 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -5.525 -1.901 -2.898 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -4.039 -1.595 -2.691 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7