REMARK Name = BDB029544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.781 2.439 -0.469 0.00 0.00 +0.031 A ATOM 2 C LIG 1 2.657 1.647 -0.211 0.00 0.00 +0.039 A ATOM 3 C LIG 1 1.325 2.146 -0.225 0.00 0.00 +0.083 A ATOM 4 C LIG 1 0.291 1.096 0.047 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.929 1.415 0.637 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -1.349 2.785 0.871 0.00 0.00 +0.149 C ATOM 7 C LIG 1 -1.279 3.569 -0.426 0.00 0.00 +0.248 C ATOM 8 O LIG 1 -0.029 4.225 -0.563 0.00 0.00 -0.487 OA ATOM 9 O LIG 1 0.587 -0.070 -0.223 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.126 3.503 -0.489 0.00 0.00 +0.168 A ATOM 11 C LIG 1 2.260 4.303 -0.703 0.00 0.00 +0.167 A ATOM 12 F LIG 1 2.111 5.619 -0.933 0.00 0.00 -0.202 F ATOM 13 C LIG 1 3.556 3.794 -0.683 0.00 0.00 +0.065 A ENDROOT BRANCH 1 14 ATOM 14 N LIG 1 5.094 1.981 -0.400 0.00 0.00 -0.341 N ATOM 15 H LIG 1 5.749 2.581 -0.896 0.00 0.00 +0.146 HD BRANCH 14 21 ATOM 16 C LIG 1 9.110 -3.126 -0.409 0.00 0.00 +0.109 C ATOM 17 C LIG 1 7.946 -2.800 0.492 0.00 0.00 +0.212 C ATOM 18 N LIG 1 7.169 -1.691 0.155 0.00 0.00 -0.302 N ATOM 19 C LIG 1 5.961 -1.465 0.948 0.00 0.00 +0.109 C ATOM 20 C LIG 1 5.546 -0.001 0.973 0.00 0.00 +0.041 C ATOM 21 C LIG 1 5.428 0.553 -0.448 0.00 0.00 +0.073 C ATOM 22 C LIG 1 6.770 0.370 -1.166 0.00 0.00 +0.041 C ATOM 23 C LIG 1 7.181 -1.097 -1.182 0.00 0.00 +0.109 C ATOM 24 O LIG 1 7.724 -3.493 1.485 0.00 0.00 -0.276 OA ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 5 25 ATOM 25 C LIG 1 -1.927 0.349 0.817 0.00 0.00 +0.140 C BRANCH 25 26 ATOM 26 C LIG 1 -3.102 0.412 -0.182 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 O LIG 1 -2.628 0.438 -1.534 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 -3.330 0.003 -2.060 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 -4.035 -0.806 0.004 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 N LIG 1 -5.070 -0.885 -1.054 0.00 0.00 -0.295 NA ATOM 31 C LIG 1 -5.787 -2.177 -0.993 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -6.806 -2.287 0.122 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -7.384 -1.136 0.689 0.00 0.00 -0.042 A ATOM 34 C LIG 1 -8.351 -1.266 1.694 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -8.759 -2.530 2.120 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.201 -3.671 1.548 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.922 0.235 0.263 0.00 0.00 +0.051 C ATOM 38 C LIG 1 -7.232 -3.552 0.552 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -6.064 0.204 -1.010 0.00 0.00 +0.089 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 5 25 TORSDOF 7