REMARK Name = BDB052018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.579 -0.182 -1.360 0.00 0.00 +0.235 A ATOM 2 O LIG 1 0.326 1.041 -0.801 0.00 0.00 -0.436 OA ATOM 3 C LIG 1 -0.988 0.980 -0.409 0.00 0.00 +0.163 A ATOM 4 C LIG 1 -1.449 -0.284 -0.735 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.456 -0.998 -1.373 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.521 2.200 0.178 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -0.726 2.995 1.015 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -1.226 4.171 1.589 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -2.534 4.576 1.329 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -3.330 3.792 0.488 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -2.830 2.619 -0.085 0.00 0.00 +0.015 A BRANCH 9 12 ATOM 12 O LIG 1 -3.154 5.691 1.815 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -2.409 6.543 2.667 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -1.324 7.039 2.036 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -2.022 5.895 3.787 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -3.192 7.581 3.034 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -2.764 -0.842 -0.488 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.428 -0.652 0.731 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -4.699 -1.201 0.947 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -5.319 -1.952 -0.050 0.00 0.00 +0.121 A ATOM 21 C LIG 1 -4.646 -2.168 -1.255 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -3.378 -1.621 -1.474 0.00 0.00 +0.014 A BRANCH 20 23 ATOM 23 O LIG 1 -6.546 -2.547 0.027 0.00 0.00 -0.489 OA BRANCH 23 24 ATOM 24 C LIG 1 -7.413 -2.215 1.116 0.00 0.00 +0.167 C ATOM 25 C LIG 1 -8.843 -2.339 0.593 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -7.194 -3.191 2.268 0.00 0.00 +0.051 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 27 ATOM 27 C LIG 1 1.951 -0.400 -1.895 0.00 0.00 +0.324 C BRANCH 27 28 ATOM 28 O LIG 1 2.825 -0.531 -0.773 0.00 0.00 -0.483 OA BRANCH 28 34 ATOM 29 C LIG 1 6.717 -1.198 -3.808 0.00 0.00 +0.047 C ATOM 30 C LIG 1 6.111 -1.093 -2.434 0.00 0.00 -0.005 A ATOM 31 C LIG 1 6.915 -1.222 -1.287 0.00 0.00 +0.124 A ATOM 32 C LIG 1 6.327 -1.106 -0.026 0.00 0.00 +0.049 A ATOM 33 C LIG 1 4.953 -0.876 0.092 0.00 0.00 +0.049 A ATOM 34 C LIG 1 4.147 -0.754 -1.039 0.00 0.00 +0.122 A ATOM 35 C LIG 1 4.729 -0.861 -2.301 0.00 0.00 +0.052 A BRANCH 31 36 ATOM 36 O LIG 1 8.245 -1.446 -1.521 0.00 0.00 -0.481 OA BRANCH 36 37 ATOM 37 C LIG 1 9.088 -1.762 -0.423 0.00 0.00 +0.349 C BRANCH 37 38 ATOM 38 C LIG 1 9.604 -0.559 0.353 0.00 0.00 +0.343 C ATOM 39 O LIG 1 9.412 0.623 0.126 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 10.363 -0.927 1.410 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 10.636 -0.073 1.807 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 13