REMARK Name = BDB010110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.207 -1.935 0.808 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.371 -1.120 0.058 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.125 -1.710 0.025 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.290 -2.884 0.740 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.679 -3.793 0.940 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.829 -3.433 0.338 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.082 -2.320 -0.381 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.105 -1.409 -0.546 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.561 -3.014 1.206 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.949 -3.431 0.372 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.943 -2.420 0.836 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -4.573 -2.622 0.618 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.627 -1.692 1.064 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.060 -0.578 1.790 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.419 -0.373 2.028 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.357 -1.289 1.548 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 2.959 -4.410 0.516 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.079 -4.292 0.049 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 2.578 -5.470 1.286 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 1.639 -5.367 1.565 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.342 -0.207 -1.217 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.371 0.524 -0.493 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.563 -0.157 -2.049 0.00 0.00 +0.075 C BRANCH 23 24 ATOM 24 C LIG 1 2.222 -0.696 -3.455 0.00 0.00 +0.009 C ATOM 25 C LIG 1 1.382 0.160 -4.439 0.00 0.00 +0.005 C ATOM 26 C LIG 1 2.239 -0.417 -5.583 0.00 0.00 +0.001 C ATOM 27 C LIG 1 3.330 -0.732 -4.541 0.00 0.00 +0.005 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 3.079 1.305 -2.083 0.00 0.00 +0.032 C BRANCH 28 29 ATOM 29 C LIG 1 4.088 1.603 -0.972 0.00 0.00 +0.097 C BRANCH 29 30 ATOM 30 C LIG 1 3.476 1.688 0.412 0.00 0.00 +0.213 C ATOM 31 N LIG 1 4.412 1.871 1.405 0.00 0.00 -0.313 N ATOM 32 H LIG 1 5.394 1.739 1.195 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 2.272 1.617 0.633 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 4.028 1.963 2.799 0.00 0.00 +0.132 C BRANCH 34 35 ATOM 35 C LIG 1 3.706 0.607 3.423 0.00 0.00 +0.174 C BRANCH 35 36 ATOM 36 O LIG 1 3.424 0.753 4.811 0.00 0.00 -0.393 OA ATOM 37 H LIG 1 2.535 1.146 4.888 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 38 ATOM 38 C LIG 1 -1.790 0.038 -0.726 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 C LIG 1 -1.836 1.335 0.050 0.00 0.00 -0.028 A ATOM 40 C LIG 1 -2.790 2.302 -0.306 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -2.854 3.527 0.364 0.00 0.00 +0.013 A ATOM 42 C LIG 1 -1.952 3.826 1.391 0.00 0.00 +0.055 A ATOM 43 C LIG 1 -0.994 2.867 1.742 0.00 0.00 +0.013 A ATOM 44 C LIG 1 -0.934 1.640 1.077 0.00 0.00 +0.006 A BRANCH 42 45 ATOM 45 C LIG 1 -2.036 5.138 2.127 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -0.865 5.500 2.720 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -2.379 6.179 1.321 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.967 5.111 3.120 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 15