REMARK Name = BDB032706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.423 0.634 0.975 0.00 0.00 -0.251 N ATOM 2 H LIG 1 -0.704 1.345 0.948 0.00 0.00 +0.158 HD ATOM 3 C LIG 1 -0.927 -0.636 1.025 0.00 0.00 +0.405 C ATOM 4 O LIG 1 -1.547 -1.688 1.052 0.00 0.00 -0.226 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -6.824 2.599 0.897 0.00 0.00 +0.048 C ATOM 6 C LIG 1 -5.422 2.046 0.923 0.00 0.00 -0.004 A ATOM 7 C LIG 1 -4.318 2.907 0.828 0.00 0.00 +0.132 A ATOM 8 C LIG 1 -3.007 2.422 0.871 0.00 0.00 +0.069 A ATOM 9 C LIG 1 -2.765 1.052 0.951 0.00 0.00 +0.040 A ATOM 10 C LIG 1 -3.852 0.179 0.998 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -5.182 0.655 0.984 0.00 0.00 -0.025 A BRANCH 7 12 ATOM 12 O LIG 1 -4.514 4.262 0.749 0.00 0.00 -0.434 OA BRANCH 12 13 ATOM 13 C LIG 1 -4.352 4.697 -0.597 0.00 0.00 +0.541 C ATOM 14 F LIG 1 -3.028 4.858 -0.847 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -4.917 5.927 -0.694 0.00 0.00 -0.166 F ENDBRANCH 12 13 ENDBRANCH 7 12 BRANCH 11 16 ATOM 16 C LIG 1 -6.309 -0.366 1.029 0.00 0.00 +0.120 C BRANCH 16 17 ATOM 17 N LIG 1 -7.093 -0.416 -0.215 0.00 0.00 -0.294 NA ATOM 18 C LIG 1 -8.308 -1.245 -0.060 0.00 0.00 +0.113 C ATOM 19 C LIG 1 -8.166 -2.659 -0.642 0.00 0.00 +0.175 C ATOM 20 O LIG 1 -7.868 -2.662 -2.045 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 -7.148 -1.496 -2.469 0.00 0.00 +0.175 C ATOM 22 C LIG 1 -6.277 -0.898 -1.354 0.00 0.00 +0.113 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 9 BRANCH 3 23 ATOM 23 O LIG 1 0.428 -0.555 1.035 0.00 0.00 -0.445 OA BRANCH 23 24 ATOM 24 C LIG 1 1.083 -1.826 1.064 0.00 0.00 +0.269 C BRANCH 24 25 ATOM 25 C LIG 1 2.571 -1.578 1.081 0.00 0.00 -0.010 A ATOM 26 C LIG 1 3.209 -1.069 -0.061 0.00 0.00 +0.020 A ATOM 27 C LIG 1 4.572 -0.848 0.007 0.00 0.00 +0.042 A ATOM 28 C LIG 1 5.475 -0.329 -1.025 0.00 0.00 +0.248 C ATOM 29 N LIG 1 6.731 -0.230 -0.445 0.00 0.00 -0.282 N ATOM 30 C LIG 1 6.759 -0.789 0.901 0.00 0.00 +0.144 C ATOM 31 O LIG 1 5.150 -0.047 -2.162 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 5.324 -1.112 1.150 0.00 0.00 -0.018 A ATOM 33 C LIG 1 4.713 -1.613 2.285 0.00 0.00 +0.006 A ATOM 34 C LIG 1 3.331 -1.841 2.246 0.00 0.00 +0.007 A BRANCH 29 35 ATOM 35 C LIG 1 7.929 0.016 -1.240 0.00 0.00 +0.163 C ATOM 36 C LIG 1 8.640 -1.287 -1.642 0.00 0.00 +0.240 C ATOM 37 O LIG 1 8.166 -2.412 -1.500 0.00 0.00 -0.273 OA ATOM 38 N LIG 1 9.898 -1.127 -2.178 0.00 0.00 -0.255 N ATOM 39 H LIG 1 10.364 -1.991 -2.419 0.00 0.00 +0.158 HD ATOM 40 C LIG 1 10.743 -0.077 -1.920 0.00 0.00 +0.219 C ATOM 41 O LIG 1 11.955 -0.186 -2.080 0.00 0.00 -0.275 OA ATOM 42 C LIG 1 10.102 1.207 -1.450 0.00 0.00 +0.098 C ATOM 43 C LIG 1 8.926 0.925 -0.527 0.00 0.00 +0.041 C ENDBRANCH 29 35 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 9