REMARK Name = BDB047679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.643 1.276 -0.932 0.00 0.00 +0.235 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.642 1.387 -0.103 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -0.736 2.753 0.585 0.00 0.00 +0.014 C BRANCH 2 4 ATOM 4 C LIG 1 -0.731 0.254 0.932 0.00 0.00 +0.235 C BRANCH 4 5 ATOM 5 O LIG 1 -2.009 0.275 1.587 0.00 0.00 -0.491 OA BRANCH 5 6 ATOM 6 C LIG 1 -2.872 -0.657 1.055 0.00 0.00 +0.130 A ATOM 7 C LIG 1 -3.982 -0.242 0.289 0.00 0.00 +0.041 A ATOM 8 C LIG 1 -4.477 1.024 -0.137 0.00 0.00 +0.031 A ATOM 9 C LIG 1 -5.604 0.805 -0.892 0.00 0.00 +0.087 A ATOM 10 N LIG 1 -5.830 -0.548 -0.928 0.00 0.00 -0.336 N ATOM 11 C LIG 1 -4.853 -1.215 -0.213 0.00 0.00 +0.053 A ATOM 12 C LIG 1 -4.665 -2.585 0.044 0.00 0.00 +0.026 A ATOM 13 C LIG 1 -3.575 -2.965 0.835 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -2.692 -2.015 1.341 0.00 0.00 +0.046 A BRANCH 10 15 ATOM 15 C LIG 1 -6.915 -1.180 -1.660 0.00 0.00 +0.242 C BRANCH 15 16 ATOM 16 C LIG 1 -7.968 -1.746 -0.751 0.00 0.00 +0.325 C ATOM 17 O LIG 1 -8.295 -2.922 -0.682 0.00 0.00 -0.249 OA BRANCH 16 18 ATOM 18 O LIG 1 -8.600 -0.820 -0.002 0.00 0.00 -0.479 OA ATOM 19 H LIG 1 -9.223 -1.332 0.556 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 O LIG 1 1.781 1.296 -0.066 0.00 0.00 -0.491 OA BRANCH 20 29 ATOM 21 C LIG 1 3.825 0.150 0.237 0.00 0.00 +0.040 A ATOM 22 C LIG 1 5.034 -0.256 -0.344 0.00 0.00 +0.174 A ATOM 23 C LIG 1 5.410 -0.018 -1.654 0.00 0.00 +0.054 A ATOM 24 C LIG 1 6.688 -0.627 -1.769 0.00 0.00 +0.193 A ATOM 25 N LIG 1 7.061 -1.189 -0.606 0.00 0.00 -0.073 NA ATOM 26 C LIG 1 4.534 0.697 -2.487 0.00 0.00 +0.017 A ATOM 27 C LIG 1 3.313 1.132 -1.954 0.00 0.00 +0.047 A ATOM 28 O LIG 1 6.024 -0.952 0.279 0.00 0.00 -0.354 OA ATOM 29 C LIG 1 2.956 0.855 -0.625 0.00 0.00 +0.127 A BRANCH 24 30 ATOM 30 C LIG 1 7.543 -0.695 -2.984 0.00 0.00 +0.438 C ATOM 31 F LIG 1 8.846 -0.968 -2.721 0.00 0.00 -0.164 F ATOM 32 F LIG 1 7.530 0.477 -3.680 0.00 0.00 -0.164 F ATOM 33 F LIG 1 7.109 -1.651 -3.849 0.00 0.00 -0.164 F ENDBRANCH 24 30 BRANCH 21 34 ATOM 34 C LIG 1 3.482 -0.133 1.676 0.00 0.00 +0.042 C BRANCH 34 36 ATOM 35 C LIG 1 3.490 0.739 4.037 0.00 0.00 +0.004 C ATOM 36 C LIG 1 3.849 1.037 2.589 0.00 0.00 +0.001 C ENDBRANCH 34 36 ENDBRANCH 21 34 ENDBRANCH 20 29 ENDBRANCH 1 20 TORSDOF 12