REMARK Name = BDB010141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.500 -1.716 1.133 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.632 -0.660 0.918 0.00 0.00 -0.303 N ATOM 3 C LIG 1 0.563 -1.182 0.467 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.351 -2.550 0.486 0.00 0.00 +0.185 A ATOM 5 N LIG 1 1.275 -3.465 0.154 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.443 -2.890 -0.187 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.740 -1.575 -0.235 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.800 -0.668 0.081 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.908 -2.864 0.896 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -6.008 -0.996 -0.380 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -4.997 -1.725 0.494 0.00 0.00 +0.133 C ATOM 12 O LIG 1 -5.663 -2.085 1.716 0.00 0.00 -0.374 OA ATOM 13 C LIG 1 -4.760 -2.369 2.796 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -3.331 -2.696 2.341 0.00 0.00 +0.136 C ATOM 15 N LIG 1 -2.761 -1.538 1.614 0.00 0.00 -0.296 N ATOM 16 C LIG 1 -3.744 -0.854 0.738 0.00 0.00 +0.139 C ENDBRANCH 1 15 BRANCH 6 17 ATOM 17 C LIG 1 3.524 -3.865 -0.572 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.652 -3.581 -0.938 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 3.080 -5.150 -0.465 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 2.143 -5.158 -0.158 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 2.064 0.688 0.021 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.260 1.236 -0.265 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.319 1.225 -0.524 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.492 0.888 -2.003 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 4.541 0.922 0.352 0.00 0.00 +0.009 C ATOM 26 C LIG 1 5.466 -0.314 0.138 0.00 0.00 +0.005 C ATOM 27 C LIG 1 6.644 0.583 0.569 0.00 0.00 +0.001 C ATOM 28 C LIG 1 5.811 1.786 0.089 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -0.865 0.721 1.316 0.00 0.00 +0.160 C BRANCH 29 30 ATOM 30 C LIG 1 -1.280 1.654 0.194 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -1.328 1.291 -1.160 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -1.703 2.219 -2.138 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -2.046 3.531 -1.787 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -1.991 3.901 -0.438 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.614 2.975 0.538 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -2.433 4.541 -2.841 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -2.872 3.971 -3.998 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -1.392 5.347 -3.189 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.433 5.373 -2.433 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9