REMARK Name = BDB010723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.540 2.430 1.030 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.093 1.275 0.401 0.00 0.00 -0.319 N ATOM 3 C LIG 1 1.008 0.812 1.094 0.00 0.00 +0.128 A ATOM 4 C LIG 1 1.158 1.728 2.124 0.00 0.00 +0.184 A ATOM 5 N LIG 1 2.132 1.687 3.044 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.975 0.668 2.849 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.906 -0.273 1.883 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.909 -0.248 0.981 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.189 2.684 2.097 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -2.773 5.461 -2.285 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -2.797 4.690 -0.998 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -1.682 3.938 -0.600 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -1.686 3.238 0.614 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -2.798 3.340 1.457 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -3.905 4.099 1.077 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.904 4.770 -0.146 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 4.128 0.526 3.808 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.981 -0.347 3.801 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 4.169 1.494 4.753 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.957 1.273 5.289 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.819 -1.228 0.006 0.00 0.00 -0.324 N ATOM 22 H LIG 1 0.861 -1.500 -0.170 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.724 -2.386 -0.028 0.00 0.00 +0.072 C ATOM 24 C LIG 1 2.534 -3.298 1.182 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 4.195 -2.019 -0.226 0.00 0.00 +0.009 C ATOM 26 C LIG 1 4.542 -1.213 -1.510 0.00 0.00 +0.005 C ATOM 27 C LIG 1 5.847 -2.029 -1.585 0.00 0.00 +0.001 C ATOM 28 C LIG 1 5.114 -3.135 -0.800 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -0.686 0.696 -0.792 0.00 0.00 +0.127 C BRANCH 29 30 ATOM 30 C LIG 1 -2.045 0.002 -0.565 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -1.960 -1.165 0.431 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -3.304 -1.876 0.590 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -3.910 -2.347 -0.740 0.00 0.00 +0.093 C ATOM 34 C LIG 1 -3.953 -1.190 -1.748 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -2.615 -0.470 -1.911 0.00 0.00 +0.006 C BRANCH 33 36 ATOM 36 C LIG 1 -3.200 -3.577 -1.297 0.00 0.00 +0.393 C ATOM 37 F LIG 1 -3.243 -4.598 -0.413 0.00 0.00 -0.170 F ATOM 38 F LIG 1 -3.796 -4.003 -2.433 0.00 0.00 -0.170 F ATOM 39 F LIG 1 -1.902 -3.342 -1.582 0.00 0.00 -0.170 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9