REMARK Name = BDB047806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.141 0.018 -0.853 0.00 0.00 -0.009 A ATOM 2 C LIG 1 -0.801 1.250 -0.949 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -2.187 1.353 -0.746 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -2.900 0.182 -0.435 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -2.267 -1.068 -0.317 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -0.881 -1.128 -0.527 0.00 0.00 +0.015 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.872 2.651 -0.849 0.00 0.00 -0.018 A ATOM 8 C LIG 1 -2.752 3.447 -1.997 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -3.406 4.679 -2.089 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -4.197 5.150 -1.038 0.00 0.00 +0.130 A ATOM 11 C LIG 1 -4.325 4.370 0.110 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -3.670 3.135 0.201 0.00 0.00 +0.012 A BRANCH 10 13 ATOM 13 O LIG 1 -4.774 6.365 -1.266 0.00 0.00 -0.406 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.603 6.904 -0.250 0.00 0.00 +0.575 C ATOM 15 F LIG 1 -6.656 6.097 0.000 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -6.080 8.098 -0.668 0.00 0.00 -0.133 F ATOM 17 F LIG 1 -4.909 7.106 0.890 0.00 0.00 -0.133 F ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 5 18 ATOM 18 C LIG 1 -3.035 -2.277 0.021 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -4.162 -2.653 -0.725 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -4.887 -3.804 -0.399 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -4.509 -4.607 0.678 0.00 0.00 +0.130 A ATOM 22 C LIG 1 -3.392 -4.246 1.429 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -2.665 -3.093 1.101 0.00 0.00 +0.012 A BRANCH 21 24 ATOM 24 O LIG 1 -5.307 -5.696 0.879 0.00 0.00 -0.406 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.989 -6.559 1.957 0.00 0.00 +0.575 C ATOM 26 F LIG 1 -5.051 -5.909 3.139 0.00 0.00 -0.133 F ATOM 27 F LIG 1 -3.761 -7.100 1.803 0.00 0.00 -0.133 F ATOM 28 F LIG 1 -5.889 -7.567 1.985 0.00 0.00 -0.133 F ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 5 18 BRANCH 1 29 ATOM 29 C LIG 1 1.351 -0.076 -1.058 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 O LIG 1 1.969 -0.119 0.226 0.00 0.00 -0.487 OA BRANCH 30 36 ATOM 31 C LIG 1 5.820 -0.355 3.141 0.00 0.00 +0.047 C ATOM 32 C LIG 1 5.266 -0.339 1.743 0.00 0.00 -0.005 A ATOM 33 C LIG 1 6.113 -0.430 0.627 0.00 0.00 +0.124 A ATOM 34 C LIG 1 5.566 -0.394 -0.659 0.00 0.00 +0.049 A ATOM 35 C LIG 1 4.180 -0.293 -0.840 0.00 0.00 +0.049 A ATOM 36 C LIG 1 3.331 -0.219 0.261 0.00 0.00 +0.121 A ATOM 37 C LIG 1 3.880 -0.240 1.545 0.00 0.00 +0.052 A BRANCH 33 38 ATOM 38 O LIG 1 7.456 -0.496 0.897 0.00 0.00 -0.481 OA BRANCH 38 39 ATOM 39 C LIG 1 8.303 -1.062 -0.103 0.00 0.00 +0.349 C BRANCH 39 40 ATOM 40 C LIG 1 8.902 0.006 -1.006 0.00 0.00 +0.343 C ATOM 41 O LIG 1 9.493 -0.234 -2.049 0.00 0.00 -0.247 OA BRANCH 40 42 ATOM 42 O LIG 1 8.734 1.264 -0.532 0.00 0.00 -0.478 OA ATOM 43 H LIG 1 8.219 1.249 0.304 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 13