REMARK Name = BDB048664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.629 1.326 0.865 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.173 0.615 -0.260 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -0.733 -0.641 -0.561 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -1.757 -1.182 0.222 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.217 -0.454 1.322 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -1.655 0.786 1.643 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.001 2.518 1.106 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.449 3.351 2.173 0.00 0.00 +0.229 C BRANCH 8 9 ATOM 9 C LIG 1 -1.653 4.206 1.770 0.00 0.00 +0.041 C BRANCH 9 11 ATOM 10 C LIG 1 -2.546 5.965 0.201 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.353 5.094 0.560 0.00 0.00 -0.000 C ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 12 ATOM 12 C LIG 1 0.937 1.144 -1.137 0.00 0.00 +0.143 C BRANCH 12 13 ATOM 13 N LIG 1 2.227 0.707 -0.652 0.00 0.00 -0.307 N ATOM 14 H LIG 1 2.535 1.109 0.225 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 2.871 -0.393 -1.166 0.00 0.00 +0.247 C ATOM 16 O LIG 1 2.466 -1.005 -2.151 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C LIG 1 4.113 -0.846 -0.479 0.00 0.00 +0.072 A ATOM 18 C LIG 1 4.621 -0.233 0.667 0.00 0.00 +0.136 A ATOM 19 F LIG 1 4.006 0.822 1.224 0.00 0.00 -0.205 F ATOM 20 C LIG 1 5.789 -0.697 1.276 0.00 0.00 +0.051 A ATOM 21 C LIG 1 6.476 -1.800 0.750 0.00 0.00 +0.058 A ATOM 22 C LIG 1 5.975 -2.416 -0.406 0.00 0.00 +0.013 A ATOM 23 C LIG 1 4.804 -1.946 -1.011 0.00 0.00 +0.016 A BRANCH 21 24 ATOM 24 C LIG 1 7.750 -2.286 1.398 0.00 0.00 +0.418 C ATOM 25 F LIG 1 8.010 -3.599 1.152 0.00 0.00 -0.166 F ATOM 26 F LIG 1 8.841 -1.598 0.966 0.00 0.00 -0.166 F ATOM 27 F LIG 1 7.736 -2.156 2.753 0.00 0.00 -0.166 F ENDBRANCH 21 24 ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 4 28 ATOM 28 C LIG 1 -2.368 -2.519 -0.129 0.00 0.00 +0.049 C BRANCH 28 29 ATOM 29 C LIG 1 -3.716 -2.393 -0.859 0.00 0.00 +0.102 C BRANCH 29 30 ATOM 30 C LIG 1 -3.536 -1.762 -2.222 0.00 0.00 +0.308 C ATOM 31 O LIG 1 -4.148 -0.795 -2.646 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 -2.642 -2.397 -3.004 0.00 0.00 -0.480 OA ATOM 33 H LIG 1 -2.637 -1.873 -3.833 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 C LIG 1 -4.391 -3.768 -0.988 0.00 0.00 +0.011 C ATOM 35 C LIG 1 -5.814 -3.680 -1.526 0.00 0.00 +0.004 C ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 13