REMARK Name = BDB048086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.751 0.638 -2.220 0.00 0.00 -0.485 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.391 -0.413 -1.627 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -2.747 -0.521 -1.300 0.00 0.00 +0.173 A ATOM 4 C LIG 1 -3.252 -1.718 -0.755 0.00 0.00 +0.096 A ATOM 5 C LIG 1 -2.405 -2.797 -0.500 0.00 0.00 +0.134 A ATOM 6 C LIG 1 -1.055 -2.687 -0.831 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -0.558 -1.513 -1.401 0.00 0.00 +0.053 A BRANCH 3 8 ATOM 8 O LIG 1 -3.620 0.495 -1.625 0.00 0.00 -0.452 OA BRANCH 8 9 ATOM 9 C LIG 1 -4.493 0.929 -0.649 0.00 0.00 +0.129 A ATOM 10 C LIG 1 -4.125 1.105 0.688 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -5.060 1.582 1.607 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -6.354 1.895 1.190 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -6.713 1.740 -0.149 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -5.781 1.263 -1.071 0.00 0.00 +0.046 A ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 15 ATOM 15 O LIG 1 -2.759 -4.001 0.038 0.00 0.00 -0.406 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.104 -4.173 0.451 0.00 0.00 +0.575 C ATOM 17 F LIG 1 -4.236 -5.406 0.989 0.00 0.00 -0.133 F ATOM 18 F LIG 1 -4.951 -4.081 -0.597 0.00 0.00 -0.133 F ATOM 19 F LIG 1 -4.445 -3.267 1.392 0.00 0.00 -0.133 F ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -1.149 1.974 -1.893 0.00 0.00 +0.174 C ATOM 21 C LIG 1 -1.743 2.588 -3.159 0.00 0.00 +0.052 C BRANCH 20 22 ATOM 22 C LIG 1 0.109 2.760 -1.475 0.00 0.00 +0.085 C BRANCH 22 23 ATOM 23 C LIG 1 0.387 2.682 0.030 0.00 0.00 +0.232 C BRANCH 23 24 ATOM 24 O LIG 1 0.450 1.349 0.526 0.00 0.00 -0.492 OA BRANCH 24 30 ATOM 25 C LIG 1 5.260 0.882 -0.641 0.00 0.00 +0.044 C ATOM 26 C LIG 1 4.024 0.387 0.063 0.00 0.00 -0.044 A ATOM 27 C LIG 1 4.015 -0.821 0.788 0.00 0.00 -0.044 A ATOM 28 C LIG 1 2.823 -1.239 1.399 0.00 0.00 +0.007 A ATOM 29 C LIG 1 1.661 -0.476 1.288 0.00 0.00 +0.046 A ATOM 30 C LIG 1 1.659 0.718 0.570 0.00 0.00 +0.121 A ATOM 31 C LIG 1 2.837 1.140 -0.044 0.00 0.00 +0.049 A BRANCH 27 32 ATOM 32 C LIG 1 5.251 -1.678 0.959 0.00 0.00 +0.046 C BRANCH 32 33 ATOM 33 C LIG 1 6.000 -1.317 2.240 0.00 0.00 +0.125 C BRANCH 33 34 ATOM 34 C LIG 1 7.245 -2.152 2.401 0.00 0.00 +0.305 C ATOM 35 O LIG 1 7.635 -3.000 1.615 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 7.915 -1.861 3.541 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 7.493 -1.164 4.079 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 24 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 14