REMARK Name = BDB012696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.605 -0.371 -0.552 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -1.263 -1.675 -1.031 0.00 0.00 +0.044 A ATOM 3 C LIG 1 0.072 -1.587 -1.423 0.00 0.00 +0.071 A ATOM 4 C LIG 1 0.783 -2.676 -1.951 0.00 0.00 +0.031 A ATOM 5 C LIG 1 0.098 -3.887 -2.080 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.234 -3.991 -1.697 0.00 0.00 +0.124 A ATOM 7 F LIG 1 -1.863 -5.166 -1.834 0.00 0.00 -0.205 F ATOM 8 N LIG 1 0.425 -0.287 -1.164 0.00 0.00 -0.262 N ATOM 9 C LIG 1 -1.934 -2.906 -1.171 0.00 0.00 +0.051 A ATOM 10 N LIG 1 -0.564 0.458 -0.642 0.00 0.00 -0.155 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -2.843 -0.085 -0.082 0.00 0.00 -0.296 N ATOM 12 H LIG 1 -3.530 -0.841 -0.078 0.00 0.00 +0.154 HD BRANCH 11 14 ATOM 13 C LIG 1 -4.750 1.157 0.873 0.00 0.00 +0.083 A ATOM 14 C LIG 1 -3.409 1.102 0.436 0.00 0.00 +0.065 A ATOM 15 C LIG 1 -2.699 2.298 0.555 0.00 0.00 +0.134 A ATOM 16 N LIG 1 -3.195 3.467 1.043 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 -4.476 3.466 1.445 0.00 0.00 +0.111 A ATOM 18 C LIG 1 -5.285 2.351 1.381 0.00 0.00 +0.036 A BRANCH 13 20 ATOM 19 O LIG 1 -6.855 0.035 1.209 0.00 0.00 -0.245 OA ATOM 20 C LIG 1 -5.694 0.007 0.840 0.00 0.00 +0.339 C BRANCH 20 21 ATOM 21 O LIG 1 -5.170 -1.136 0.354 0.00 0.00 -0.477 OA ATOM 22 H LIG 1 -5.929 -1.760 0.415 0.00 0.00 +0.295 HD ENDBRANCH 20 21 ENDBRANCH 13 20 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 8 23 ATOM 23 C LIG 1 1.719 0.331 -1.396 0.00 0.00 +0.144 C BRANCH 23 24 ATOM 24 C LIG 1 2.659 0.155 -0.205 0.00 0.00 +0.023 C BRANCH 24 25 ATOM 25 C LIG 1 4.004 0.838 -0.456 0.00 0.00 +0.004 C BRANCH 25 26 ATOM 26 C LIG 1 4.954 0.642 0.724 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 6.290 1.336 0.493 0.00 0.00 +0.156 C BRANCH 27 28 ATOM 28 O LIG 1 7.130 1.094 1.613 0.00 0.00 -0.395 OA ATOM 29 H LIG 1 7.963 1.569 1.454 0.00 0.00 +0.209 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 8 23 TORSDOF 10