REMARK Name = BDB011101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.477 0.103 -1.183 0.00 0.00 +0.151 A ATOM 2 C LIG 1 0.409 -0.756 -0.955 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.316 -1.945 -1.653 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.781 -2.660 -1.284 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.364 -1.959 -0.329 0.00 0.00 +0.144 A ATOM 6 N LIG 1 1.202 -2.356 -2.575 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 2.206 -1.471 -2.730 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.701 -0.755 -0.140 0.00 0.00 -0.315 N ATOM 9 N LIG 1 2.386 -0.294 -2.097 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.566 -2.392 0.383 0.00 0.00 +0.018 A ATOM 11 C LIG 1 -2.541 -2.638 1.763 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -3.699 -3.046 2.440 0.00 0.00 -0.050 A ATOM 13 C LIG 1 -3.657 -3.337 3.911 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -4.879 -3.244 1.713 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -4.905 -3.027 0.335 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.751 -2.608 -0.328 0.00 0.00 +0.011 A ENDBRANCH 5 10 BRANCH 1 17 ATOM 17 N LIG 1 1.629 1.323 -0.496 0.00 0.00 -0.316 N ATOM 18 C LIG 1 1.438 2.410 -1.473 0.00 0.00 +0.130 C BRANCH 17 19 ATOM 19 C LIG 1 2.959 1.405 0.153 0.00 0.00 +0.106 C BRANCH 19 20 ATOM 20 C LIG 1 3.042 0.472 1.367 0.00 0.00 +0.019 C BRANCH 20 21 ATOM 21 C LIG 1 4.345 0.621 2.158 0.00 0.00 +0.001 C BRANCH 21 23 ATOM 22 C LIG 1 5.675 -1.080 0.794 0.00 0.00 +0.004 C ATOM 23 C LIG 1 5.629 0.322 1.381 0.00 0.00 -0.003 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 7 24 ATOM 24 C LIG 1 3.243 -1.883 -3.740 0.00 0.00 +0.375 C ATOM 25 O LIG 1 4.239 -1.248 -4.043 0.00 0.00 -0.242 OA BRANCH 24 26 ATOM 26 O LIG 1 2.933 -3.090 -4.293 0.00 0.00 -0.475 OA ATOM 27 H LIG 1 2.092 -3.433 -3.908 0.00 0.00 +0.296 HD ENDBRANCH 24 26 ENDBRANCH 7 24 BRANCH 8 28 ATOM 28 C LIG 1 -1.094 0.315 0.769 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 C LIG 1 -1.763 1.485 0.083 0.00 0.00 -0.028 A ATOM 30 C LIG 1 -2.746 1.317 -0.904 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -3.369 2.424 -1.488 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -3.042 3.725 -1.083 0.00 0.00 +0.055 A ATOM 33 C LIG 1 -2.070 3.897 -0.089 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -1.447 2.790 0.493 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 -3.697 4.922 -1.729 0.00 0.00 +0.417 C ATOM 36 F LIG 1 -3.858 5.967 -0.871 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -2.971 5.405 -2.774 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -4.937 4.654 -2.225 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 11