REMARK Name = BDB042063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.340 -1.958 -1.605 0.00 0.00 +0.122 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.867 -0.042 0.076 0.00 0.00 -0.282 N ATOM 3 C LIG 1 5.796 -1.427 0.029 0.00 0.00 +0.248 C ATOM 4 O LIG 1 6.677 -2.230 0.267 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 4.428 -1.768 -0.371 0.00 0.00 +0.044 A ATOM 6 C LIG 1 3.741 -0.581 -0.626 0.00 0.00 -0.018 A ATOM 7 C LIG 1 2.417 -0.612 -1.033 0.00 0.00 +0.013 A ATOM 8 C LIG 1 1.787 -1.864 -1.173 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.518 -3.044 -0.909 0.00 0.00 +0.129 A ATOM 10 F LIG 1 1.930 -4.239 -1.068 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.849 -3.012 -0.506 0.00 0.00 +0.052 A ATOM 12 C LIG 1 4.644 0.587 -0.408 0.00 0.00 +0.144 C BRANCH 2 19 ATOM 13 O LIG 1 9.715 3.833 -0.306 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.025 2.837 -0.113 0.00 0.00 +0.219 C ATOM 15 N LIG 1 8.778 1.940 -1.121 0.00 0.00 -0.255 N ATOM 16 H LIG 1 9.134 2.219 -2.026 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 7.712 1.070 -1.170 0.00 0.00 +0.240 C ATOM 18 O LIG 1 7.273 0.688 -2.252 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 7.139 0.659 0.198 0.00 0.00 +0.163 C ATOM 20 C LIG 1 7.041 1.897 1.085 0.00 0.00 +0.041 C ATOM 21 C LIG 1 8.420 2.521 1.235 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -0.580 -2.255 -0.496 0.00 0.00 -0.297 NA ATOM 23 C LIG 1 -0.809 -1.125 0.409 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -1.906 -0.114 0.009 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.217 -0.476 0.568 0.00 0.00 -0.290 NA ATOM 26 C LIG 1 -3.828 -1.625 -0.110 0.00 0.00 +0.086 C ATOM 27 C LIG 1 -3.007 -2.921 -0.064 0.00 0.00 +0.031 C ATOM 28 C LIG 1 -1.798 -2.896 -1.003 0.00 0.00 +0.086 C BRANCH 25 29 ATOM 29 C LIG 1 -4.122 0.702 0.715 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 C LIG 1 -4.653 1.244 -0.621 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -3.985 2.304 -1.260 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -4.444 2.809 -2.479 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.577 2.264 -3.078 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.253 1.214 -2.460 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.795 0.708 -1.242 0.00 0.00 +0.005 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -5.184 0.536 1.825 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -5.064 -0.452 2.821 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -6.001 -0.560 3.852 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.066 0.333 3.925 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.186 1.343 2.976 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.248 1.451 1.945 0.00 0.00 +0.005 A ENDBRANCH 29 36 ENDBRANCH 25 29 ENDBRANCH 1 22 TORSDOF 6