REMARK Name = BDB040339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.135 0.260 -0.434 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.339 0.964 -0.554 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.571 2.157 -0.607 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.415 -0.034 -0.616 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.778 0.168 -0.734 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.610 -0.961 -0.783 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.039 -2.253 -0.691 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.649 -2.441 -0.567 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.851 -1.301 -0.535 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.367 -1.178 -0.409 0.00 0.00 +0.150 C ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -2.677 2.739 -0.312 0.00 0.00 +0.123 A ATOM 12 C LIG 1 -3.770 1.886 -0.182 0.00 0.00 +0.050 A ATOM 13 C LIG 1 -3.619 0.485 -0.131 0.00 0.00 -0.031 A ATOM 14 C LIG 1 -2.298 -0.011 -0.207 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -1.172 0.820 -0.350 0.00 0.00 +0.041 A ATOM 16 C LIG 1 -1.391 2.198 -0.405 0.00 0.00 +0.069 A BRANCH 13 17 ATOM 17 C LIG 1 -4.901 -0.475 0.033 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -6.054 -0.267 -1.009 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -6.195 -1.708 -1.161 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -4.845 -1.873 -0.657 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.264 -0.596 1.531 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -6.705 -0.420 1.853 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -7.628 -1.421 2.010 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -7.424 -2.841 1.922 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -8.814 -0.804 2.268 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -8.639 0.496 2.280 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -7.313 0.739 2.021 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 13 17 BRANCH 11 28 ATOM 28 O LIG 1 -2.727 4.104 -0.380 0.00 0.00 -0.492 OA BRANCH 28 30 ATOM 29 C LIG 1 -4.786 4.999 -1.291 0.00 0.00 +0.048 C ATOM 30 C LIG 1 -3.945 4.769 -0.047 0.00 0.00 +0.225 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 15 BRANCH 8 31 ATOM 31 C LIG 1 2.039 -3.813 -0.474 0.00 0.00 +0.418 C ATOM 32 F LIG 1 2.950 -4.823 -0.479 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.303 -3.974 0.660 0.00 0.00 -0.166 F ATOM 34 F LIG 1 1.186 -4.068 -1.504 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 6.109 -0.788 -0.888 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 6.677 -0.526 0.432 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 6.486 -1.319 1.042 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 8.096 -0.149 0.373 0.00 0.00 +0.017 C ATOM 39 C LIG 1 8.470 0.407 1.779 0.00 0.00 +0.022 C ATOM 40 C LIG 1 9.160 1.585 1.058 0.00 0.00 +0.004 C ATOM 41 C LIG 1 8.231 1.312 -0.144 0.00 0.00 +0.022 C ATOM 42 C LIG 1 9.024 -1.217 -0.176 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 10