REMARK Name = BDB008827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.548 -2.010 0.814 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.572 -1.056 1.054 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.657 -1.625 0.794 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.351 -2.931 0.452 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.268 -3.867 0.163 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.522 -3.408 0.269 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.910 -2.147 0.578 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.982 -1.202 0.821 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.995 -3.151 0.449 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 -6.058 -0.386 -0.840 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.152 -0.967 0.213 0.00 0.00 -0.047 A ATOM 12 C LIG 1 -3.795 -1.273 -0.059 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -3.243 -1.037 -1.445 0.00 0.00 +0.045 C ATOM 14 C LIG 1 -2.984 -1.780 0.980 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -3.548 -2.058 2.235 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -4.890 -1.787 2.486 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -5.682 -1.233 1.486 0.00 0.00 +0.003 A ENDBRANCH 1 14 BRANCH 6 18 ATOM 18 C LIG 1 3.611 -4.415 0.015 0.00 0.00 +0.375 C ATOM 19 O LIG 1 3.472 -5.590 -0.285 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 4.858 -3.905 0.157 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 5.439 -4.675 -0.008 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 2.361 0.102 1.087 0.00 0.00 -0.324 N ATOM 23 H LIG 1 1.683 0.809 0.838 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 3.748 0.510 0.864 0.00 0.00 +0.072 C ATOM 25 C LIG 1 4.059 1.593 1.906 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 3.934 1.103 -0.547 0.00 0.00 +0.009 C ATOM 27 C LIG 1 3.864 0.151 -1.782 0.00 0.00 +0.005 C ATOM 28 C LIG 1 5.396 0.000 -1.675 0.00 0.00 +0.001 C ATOM 29 C LIG 1 5.407 1.377 -0.977 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 -0.817 0.263 1.622 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -1.162 1.321 0.598 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -2.066 2.333 0.958 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -2.388 3.361 0.068 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -1.809 3.406 -1.208 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -0.891 2.410 -1.566 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.567 1.382 -0.673 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -2.157 4.530 -2.155 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -3.498 4.753 -2.235 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -1.740 4.312 -3.435 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.601 5.713 -1.776 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9