REMARK Name = BDB061642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.060 -2.019 0.983 0.00 0.00 -0.208 N ATOM 2 C LIG 1 1.936 -0.992 1.360 0.00 0.00 +0.351 A ATOM 3 O LIG 1 1.706 -0.155 2.221 0.00 0.00 -0.244 OA ATOM 4 N LIG 1 3.056 -1.160 0.560 0.00 0.00 -0.250 N ATOM 5 C LIG 1 2.757 -2.223 -0.223 0.00 0.00 +0.230 A ATOM 6 N LIG 1 1.598 -2.771 -0.031 0.00 0.00 -0.157 NA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.243 -0.385 0.547 0.00 0.00 +0.052 A ATOM 8 C LIG 1 5.301 -0.691 -0.326 0.00 0.00 +0.027 A ATOM 9 C LIG 1 6.477 0.072 -0.344 0.00 0.00 +0.014 A ATOM 10 C LIG 1 6.629 1.173 0.506 0.00 0.00 +0.055 A ATOM 11 C LIG 1 5.587 1.479 1.387 0.00 0.00 +0.014 A ATOM 12 C LIG 1 4.414 0.713 1.404 0.00 0.00 +0.027 A BRANCH 10 13 ATOM 13 C LIG 1 7.902 1.984 0.501 0.00 0.00 +0.417 C ATOM 14 F LIG 1 8.502 2.022 -0.721 0.00 0.00 -0.166 F ATOM 15 F LIG 1 8.835 1.486 1.359 0.00 0.00 -0.166 F ATOM 16 F LIG 1 7.712 3.283 0.864 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 17 ATOM 17 C LIG 1 -0.295 -2.182 1.454 0.00 0.00 +0.184 C BRANCH 17 21 ATOM 18 C LIG 1 -3.087 0.061 -0.946 0.00 0.00 +0.122 A ATOM 19 C LIG 1 -2.686 -1.210 -1.352 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -1.792 -1.942 -0.569 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -1.282 -1.401 0.620 0.00 0.00 -0.026 A ATOM 22 C LIG 1 -1.662 -0.103 0.994 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -2.558 0.628 0.210 0.00 0.00 +0.046 A BRANCH 18 24 ATOM 24 O LIG 1 -3.939 0.745 -1.764 0.00 0.00 -0.475 OA BRANCH 24 26 ATOM 25 C LIG 1 -6.203 0.733 -2.440 0.00 0.00 +0.067 C ATOM 26 C LIG 1 -5.259 0.960 -1.244 0.00 0.00 +0.200 C ATOM 27 C LIG 1 -5.377 2.440 -0.841 0.00 0.00 +0.067 C BRANCH 26 28 ATOM 28 C LIG 1 -5.769 0.073 -0.078 0.00 0.00 +0.348 C ATOM 29 O LIG 1 -6.032 0.441 1.058 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 -5.909 -1.230 -0.407 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 -6.167 -1.661 0.435 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 18 24 ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 8