REMARK Name = BDB011029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.846 -0.013 -0.261 0.00 0.00 -0.251 N ATOM 2 C LIG 1 0.222 0.887 -0.179 0.00 0.00 +0.267 A ATOM 3 O LIG 1 0.243 1.963 0.418 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 1.452 0.521 -0.921 0.00 0.00 +0.066 A ATOM 5 C LIG 1 1.472 -0.682 -1.629 0.00 0.00 +0.090 A ATOM 6 C LIG 1 2.626 -1.037 -2.344 0.00 0.00 +0.081 A ATOM 7 C LIG 1 3.738 -0.173 -2.334 0.00 0.00 +0.019 A ATOM 8 C LIG 1 3.721 1.033 -1.619 0.00 0.00 -0.032 A ATOM 9 N LIG 1 0.369 -1.537 -1.626 0.00 0.00 -0.236 NA ATOM 10 C LIG 1 2.564 1.377 -0.916 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.686 -1.184 -0.969 0.00 0.00 +0.209 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -4.480 -0.115 0.813 0.00 0.00 -0.025 A ATOM 13 C LIG 1 -3.273 -0.375 0.117 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -2.075 0.279 0.424 0.00 0.00 +0.145 A ATOM 15 N LIG 1 -2.064 1.211 1.396 0.00 0.00 -0.195 NA ATOM 16 C LIG 1 -3.199 1.499 2.049 0.00 0.00 +0.222 A ATOM 17 C LIG 1 -4.398 0.853 1.820 0.00 0.00 +0.072 A BRANCH 12 21 ATOM 18 C LIG 1 -7.184 1.720 -0.618 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -7.453 0.231 -0.472 0.00 0.00 -0.012 C ATOM 20 C LIG 1 -6.369 -0.721 -1.019 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -5.828 -0.917 0.446 0.00 0.00 +0.056 C ATOM 22 C LIG 1 -7.222 -0.389 0.923 0.00 0.00 +0.022 C BRANCH 21 23 ATOM 23 C LIG 1 -5.600 -2.446 0.789 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -5.723 -3.068 2.001 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -6.116 -2.493 3.257 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -5.372 -4.366 1.792 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -5.035 -4.533 0.534 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -5.171 -3.321 -0.098 0.00 0.00 -0.134 NA ENDBRANCH 21 23 ENDBRANCH 12 21 BRANCH 16 29 ATOM 29 O LIG 1 -3.173 2.426 3.059 0.00 0.00 -0.417 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.132 3.370 2.869 0.00 0.00 +0.542 C ATOM 31 F LIG 1 -2.497 4.217 1.873 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.093 4.126 4.002 0.00 0.00 -0.166 F ENDBRANCH 29 30 ENDBRANCH 16 29 ENDBRANCH 1 14 BRANCH 6 33 ATOM 33 C LIG 1 2.679 -2.333 -3.111 0.00 0.00 +0.419 C ATOM 34 F LIG 1 3.864 -2.509 -3.771 0.00 0.00 -0.166 F ATOM 35 F LIG 1 1.723 -2.430 -4.078 0.00 0.00 -0.166 F ATOM 36 F LIG 1 2.547 -3.436 -2.321 0.00 0.00 -0.166 F ENDBRANCH 6 33 BRANCH 8 37 ATOM 37 C LIG 1 4.926 1.952 -1.627 0.00 0.00 +0.119 C BRANCH 37 38 ATOM 38 N LIG 1 6.158 1.275 -1.202 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 6.179 0.969 0.231 0.00 0.00 +0.088 C ATOM 40 C LIG 1 7.335 -0.007 0.545 0.00 0.00 +0.000 C ATOM 41 C LIG 1 6.912 -1.464 0.342 0.00 0.00 +0.009 C ATOM 42 C LIG 1 8.595 0.296 -0.288 0.00 0.00 +0.006 C ATOM 43 C LIG 1 8.598 1.742 -0.765 0.00 0.00 +0.016 C ATOM 44 C LIG 1 7.344 2.055 -1.595 0.00 0.00 +0.085 C ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 8