REMARK Name = BDB038988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.381 -1.810 -0.259 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.497 -0.752 -0.372 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.074 -1.060 -0.289 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.176 0.143 -0.140 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.685 1.461 -0.153 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.830 2.558 0.005 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.449 2.393 0.153 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.946 1.085 0.144 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.326 0.545 0.263 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.206 -0.835 0.173 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.059 -1.176 0.019 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.172 1.684 -0.279 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.782 -0.017 0.001 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.861 0.519 -0.984 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.052 -2.949 0.052 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.310 -1.864 0.214 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.216 -1.797 -1.018 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -3.259 -2.914 -1.014 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -3.992 -3.076 0.328 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -3.585 -2.049 1.388 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.070 -1.897 1.550 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -3.876 -4.479 0.887 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -4.797 -5.146 1.329 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -2.618 -4.954 0.917 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -2.703 -5.843 1.320 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.608 -2.517 -0.413 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.667 -1.450 -0.529 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.562 1.310 0.464 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.533 2.100 1.779 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.905 2.172 -0.771 0.00 0.00 +0.063 C BRANCH 30 31 ATOM 31 C LIG 1 -3.228 2.894 -0.679 0.00 0.00 -0.007 A ATOM 32 C LIG 1 -4.437 2.190 -0.701 0.00 0.00 +0.162 A ATOM 33 F LIG 1 -4.426 0.853 -0.803 0.00 0.00 -0.202 F ATOM 34 C LIG 1 -5.654 2.858 -0.612 0.00 0.00 +0.159 A ATOM 35 F LIG 1 -6.803 2.167 -0.629 0.00 0.00 -0.202 F ATOM 36 C LIG 1 -5.693 4.242 -0.501 0.00 0.00 +0.041 A ATOM 37 C LIG 1 -4.499 4.962 -0.480 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -3.273 4.293 -0.569 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7