REMARK Name = BDB046575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.935 0.076 -0.512 0.00 0.00 -0.046 A ATOM 2 C LIG 1 0.142 -1.065 -0.700 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -1.066 -1.213 -0.012 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -1.500 -0.214 0.868 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.703 0.919 1.069 0.00 0.00 +0.013 A ATOM 6 C LIG 1 0.504 1.065 0.381 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.779 -0.320 1.625 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -3.767 -1.094 1.054 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -3.666 -1.392 0.092 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -2.921 0.286 2.682 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.089 -1.165 1.628 0.00 0.00 +0.140 C BRANCH 11 12 ATOM 12 C LIG 1 -6.004 -0.130 1.010 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -6.609 -0.315 -0.256 0.00 0.00 +0.059 A ATOM 14 C LIG 1 -7.442 0.697 -0.770 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -7.661 1.876 -0.058 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -7.047 2.066 1.175 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.222 1.074 1.703 0.00 0.00 +0.006 A BRANCH 13 18 ATOM 18 C LIG 1 -6.378 -1.570 -1.065 0.00 0.00 +0.418 C ATOM 19 F LIG 1 -6.884 -2.682 -0.463 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -5.052 -1.828 -1.268 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -6.936 -1.536 -2.308 0.00 0.00 -0.166 F ENDBRANCH 13 18 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 C LIG 1 2.250 0.225 -1.246 0.00 0.00 +0.054 C BRANCH 22 23 ATOM 23 C LIG 1 3.384 -0.626 -0.640 0.00 0.00 +0.132 C BRANCH 23 24 ATOM 24 C LIG 1 4.608 -0.701 -1.544 0.00 0.00 -0.033 A ATOM 25 C LIG 1 5.215 0.452 -2.067 0.00 0.00 +0.004 A ATOM 26 C LIG 1 6.342 0.355 -2.884 0.00 0.00 +0.000 A ATOM 27 C LIG 1 6.882 -0.893 -3.186 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.298 -2.045 -2.666 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.171 -1.951 -1.848 0.00 0.00 +0.004 A ENDBRANCH 23 24 BRANCH 23 30 ATOM 30 C LIG 1 3.775 -0.180 0.764 0.00 0.00 +0.315 C ATOM 31 O LIG 1 3.994 -0.961 1.683 0.00 0.00 -0.250 OA BRANCH 30 32 ATOM 32 O LIG 1 3.904 1.175 0.848 0.00 0.00 -0.464 OA BRANCH 32 34 ATOM 33 C LIG 1 5.836 1.690 2.210 0.00 0.00 +0.048 C ATOM 34 C LIG 1 4.321 1.684 2.123 0.00 0.00 +0.229 C ENDBRANCH 32 34 ENDBRANCH 30 32 ENDBRANCH 23 30 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 10