REMARK Name = BDB061077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.099 1.945 -3.379 0.00 0.00 -0.273 OA ATOM 2 C LIG 1 -2.498 1.016 -2.673 0.00 0.00 +0.240 C ATOM 3 C LIG 1 -1.734 -0.308 -2.468 0.00 0.00 +0.217 C ATOM 4 C LIG 1 -0.899 -0.409 -1.186 0.00 0.00 +0.148 C ATOM 5 N LIG 1 0.313 0.275 -1.619 0.00 0.00 -0.254 N ATOM 6 C LIG 1 0.374 0.047 -2.965 0.00 0.00 +0.186 C ATOM 7 C LIG 1 1.086 0.931 -0.692 0.00 0.00 +0.189 C ATOM 8 N LIG 1 0.717 1.180 0.535 0.00 0.00 -0.226 NA ATOM 9 C LIG 1 -0.545 0.800 0.911 0.00 0.00 +0.120 C ATOM 10 C LIG 1 -1.364 0.069 0.142 0.00 0.00 +0.001 C ATOM 11 C LIG 1 -2.670 -0.409 0.602 0.00 0.00 -0.014 A ATOM 12 C LIG 1 -3.860 0.195 0.170 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -5.090 -0.364 0.564 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -5.146 -1.485 1.409 0.00 0.00 +0.055 A ATOM 15 C LIG 1 -3.947 -2.061 1.845 0.00 0.00 +0.013 A ATOM 16 C LIG 1 -3.850 1.429 -0.691 0.00 0.00 +0.140 C ATOM 17 C LIG 1 -2.721 -1.527 1.446 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -0.689 -0.408 -3.576 0.00 0.00 -0.261 NA ATOM 19 N LIG 1 -3.746 1.146 -2.108 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -4.176 1.915 -2.611 0.00 0.00 +0.149 HD ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 -6.476 -2.079 1.809 0.00 0.00 +0.417 C ATOM 22 F LIG 1 -7.470 -1.151 1.889 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -6.443 -2.694 3.024 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -6.909 -3.018 0.924 0.00 0.00 -0.166 F ENDBRANCH 14 21 BRANCH 7 25 ATOM 25 N LIG 1 2.309 1.336 -1.167 0.00 0.00 -0.312 N ATOM 26 H LIG 1 2.257 1.723 -2.100 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 3.244 2.080 -0.332 0.00 0.00 +0.142 C BRANCH 27 28 ATOM 28 C LIG 1 3.934 1.210 0.683 0.00 0.00 +0.012 A ATOM 29 C LIG 1 4.492 -0.032 0.386 0.00 0.00 +0.005 A ATOM 30 C LIG 1 4.479 -0.816 -0.873 0.00 0.00 +0.080 C ATOM 31 C LIG 1 5.525 -1.873 -0.520 0.00 0.00 +0.234 C ATOM 32 O LIG 1 5.611 -1.988 0.918 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 5.132 -0.784 1.366 0.00 0.00 +0.124 A ATOM 34 C LIG 1 5.255 -0.349 2.670 0.00 0.00 +0.049 A ATOM 35 C LIG 1 4.729 0.903 2.985 0.00 0.00 +0.042 A ATOM 36 C LIG 1 4.088 1.667 2.000 0.00 0.00 +0.129 A ATOM 37 F LIG 1 3.623 2.877 2.343 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 7 25 TORSDOF 4