REMARK Name = BDB010134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.730 -1.407 -0.510 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.383 -1.409 -0.865 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.016 -1.954 -2.076 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.361 -1.847 -2.266 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.816 -1.296 -1.171 0.00 0.00 +0.199 A ATOM 6 N LIG 1 -0.815 -2.522 -2.963 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.088 -2.515 -2.526 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.799 -0.989 -0.290 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.568 -2.005 -1.375 0.00 0.00 -0.205 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.197 -0.831 0.661 0.00 0.00 -0.324 N ATOM 11 H LIG 1 -1.689 0.023 0.862 0.00 0.00 +0.148 HD BRANCH 10 13 ATOM 12 C LIG 1 -4.354 -1.984 1.111 0.00 0.00 +0.028 C ATOM 13 C LIG 1 -3.636 -0.649 0.910 0.00 0.00 +0.072 C BRANCH 13 14 ATOM 14 C LIG 1 -4.345 0.219 -0.142 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -3.790 1.656 -0.366 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -4.841 2.164 0.637 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -5.665 0.903 0.318 0.00 0.00 +0.005 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 5 18 ATOM 18 N LIG 1 3.110 -0.987 -0.926 0.00 0.00 -0.311 N ATOM 19 H LIG 1 3.598 -0.823 -1.810 0.00 0.00 +0.149 HD BRANCH 18 20 ATOM 20 C LIG 1 3.881 -2.037 -0.248 0.00 0.00 +0.139 C BRANCH 20 21 ATOM 21 C LIG 1 5.297 -1.561 -0.037 0.00 0.00 -0.030 A ATOM 22 C LIG 1 5.561 -0.458 0.790 0.00 0.00 +0.005 A ATOM 23 C LIG 1 6.871 -0.018 0.990 0.00 0.00 +0.000 A ATOM 24 C LIG 1 7.929 -0.675 0.366 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.680 -1.770 -0.459 0.00 0.00 +0.000 A ATOM 26 C LIG 1 6.371 -2.211 -0.661 0.00 0.00 +0.005 A ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 5 18 BRANCH 7 27 ATOM 27 C LIG 1 -3.074 -3.151 -3.470 0.00 0.00 +0.375 C ATOM 28 O LIG 1 -4.275 -3.255 -3.291 0.00 0.00 -0.242 OA BRANCH 27 29 ATOM 29 O LIG 1 -2.446 -3.615 -4.588 0.00 0.00 -0.475 OA ATOM 30 H LIG 1 -1.479 -3.428 -4.535 0.00 0.00 +0.296 HD ENDBRANCH 27 29 ENDBRANCH 7 27 BRANCH 8 31 ATOM 31 C LIG 1 0.974 -0.385 1.023 0.00 0.00 +0.160 C BRANCH 31 32 ATOM 32 C LIG 1 0.584 1.076 1.076 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -0.096 1.567 2.203 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -0.466 2.911 2.285 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.152 3.802 1.250 0.00 0.00 +0.055 A ATOM 36 C LIG 1 0.564 3.323 0.144 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.933 1.978 0.061 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -0.536 5.258 1.349 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -0.659 5.866 0.137 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.728 5.448 1.982 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.378 5.988 2.045 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 11