REMARK Name = BDB047760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.447 -1.792 0.116 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.817 0.098 -0.182 0.00 0.00 -0.005 A ATOM 3 C LIG 1 -1.574 -1.264 -0.450 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -2.445 -1.967 -1.287 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.575 -1.342 -1.826 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -3.845 -0.008 -1.527 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -2.956 0.717 -0.729 0.00 0.00 +0.019 A BRANCH 6 8 ATOM 8 C LIG 1 -5.053 0.621 -2.112 0.00 0.00 +0.193 C ATOM 9 O LIG 1 -5.392 0.317 -3.252 0.00 0.00 -0.287 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.858 1.609 -1.346 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -6.503 2.632 -2.053 0.00 0.00 +0.014 A ATOM 12 C LIG 1 -7.267 3.578 -1.367 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -7.392 3.489 0.016 0.00 0.00 +0.123 A ATOM 14 F LIG 1 -8.120 4.397 0.675 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -6.776 2.466 0.727 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -6.011 1.516 0.046 0.00 0.00 +0.014 A ENDBRANCH 8 10 ENDBRANCH 6 8 BRANCH 2 17 ATOM 17 C LIG 1 -0.879 0.929 0.668 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 1.028 1.147 -1.022 0.00 0.00 +0.004 C ATOM 19 C LIG 1 0.022 1.870 -0.139 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.310 -3.212 0.206 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 0.565 -3.751 -0.926 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 1.967 -3.141 -0.922 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 2.641 -3.532 0.281 0.00 0.00 -0.491 OA BRANCH 23 24 ATOM 24 C LIG 1 3.740 -2.724 0.479 0.00 0.00 +0.130 A ATOM 25 C LIG 1 3.654 -1.569 1.285 0.00 0.00 +0.041 A ATOM 26 C LIG 1 2.608 -0.954 2.027 0.00 0.00 +0.031 A ATOM 27 C LIG 1 3.111 0.192 2.599 0.00 0.00 +0.087 A ATOM 28 N LIG 1 4.431 0.293 2.238 0.00 0.00 -0.336 N ATOM 29 C LIG 1 4.798 -0.780 1.450 0.00 0.00 +0.053 A ATOM 30 C LIG 1 6.025 -1.121 0.857 0.00 0.00 +0.026 A ATOM 31 C LIG 1 6.086 -2.293 0.092 0.00 0.00 +0.006 A ATOM 32 C LIG 1 4.961 -3.091 -0.093 0.00 0.00 +0.046 A BRANCH 28 33 ATOM 33 C LIG 1 5.295 1.405 2.600 0.00 0.00 +0.242 C BRANCH 33 34 ATOM 34 C LIG 1 5.663 2.313 1.450 0.00 0.00 +0.325 C ATOM 35 O LIG 1 6.655 3.035 1.484 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 O LIG 1 4.816 2.349 0.396 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 4.066 1.721 0.425 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13