REMARK Name = BDB048604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.631 0.551 -3.253 0.00 0.00 -0.037 A ATOM 2 C LIG 1 0.484 1.342 -2.107 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -0.653 1.218 -1.305 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -1.660 0.307 -1.629 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -1.521 -0.484 -2.769 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.383 -0.363 -3.574 0.00 0.00 +0.008 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.867 0.661 -4.111 0.00 0.00 +0.109 C BRANCH 7 8 ATOM 8 S LIG 1 3.060 -0.688 -3.818 0.00 0.00 -0.120 S BRANCH 8 15 ATOM 9 C LIG 1 4.663 0.645 0.313 0.00 0.00 +0.125 A ATOM 10 C LIG 1 3.780 -0.420 0.195 0.00 0.00 -0.001 A ATOM 11 C LIG 1 3.170 -1.227 1.304 0.00 0.00 +0.039 C ATOM 12 C LIG 1 2.670 -2.457 0.540 0.00 0.00 +0.009 C ATOM 13 C LIG 1 2.328 -1.980 -0.876 0.00 0.00 +0.037 C ATOM 14 C LIG 1 3.297 -0.847 -1.054 0.00 0.00 -0.027 A ATOM 15 C LIG 1 3.679 -0.203 -2.222 0.00 0.00 +0.012 A ATOM 16 C LIG 1 4.588 0.857 -2.113 0.00 0.00 +0.018 A ATOM 17 C LIG 1 5.074 1.279 -0.860 0.00 0.00 +0.047 A BRANCH 9 18 ATOM 18 O LIG 1 5.042 0.969 1.582 0.00 0.00 -0.481 OA BRANCH 18 19 ATOM 19 C LIG 1 5.982 2.025 1.729 0.00 0.00 +0.349 C BRANCH 19 21 ATOM 20 O LIG 1 5.889 1.621 4.161 0.00 0.00 -0.247 OA ATOM 21 C LIG 1 6.316 2.231 3.195 0.00 0.00 +0.343 C BRANCH 21 22 ATOM 22 O LIG 1 7.207 3.232 3.373 0.00 0.00 -0.478 OA ATOM 23 H LIG 1 7.333 3.255 4.346 0.00 0.00 +0.295 HD ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 9 18 ENDBRANCH 8 15 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 O LIG 1 -2.712 0.288 -0.756 0.00 0.00 -0.487 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.755 -0.650 -1.016 0.00 0.00 +0.264 C BRANCH 25 26 ATOM 26 C LIG 1 -4.814 -0.500 0.051 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -5.475 0.722 0.226 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -6.463 0.859 1.203 0.00 0.00 +0.046 A ATOM 29 C LIG 1 -6.812 -0.218 2.023 0.00 0.00 +0.130 A ATOM 30 C LIG 1 -6.157 -1.438 1.853 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -5.166 -1.577 0.873 0.00 0.00 +0.010 A BRANCH 29 32 ATOM 32 O LIG 1 -7.791 0.060 2.933 0.00 0.00 -0.406 OA BRANCH 32 33 ATOM 33 C LIG 1 -8.201 -0.983 3.800 0.00 0.00 +0.575 C ATOM 34 F LIG 1 -7.178 -1.410 4.571 0.00 0.00 -0.133 F ATOM 35 F LIG 1 -8.709 -2.024 3.107 0.00 0.00 -0.133 F ATOM 36 F LIG 1 -9.171 -0.511 4.616 0.00 0.00 -0.133 F ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 12