REMARK Name = BDB043977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.157 -2.012 0.563 0.00 0.00 +0.191 C ATOM 2 C LIG 1 -0.752 -2.493 0.594 0.00 0.00 +0.283 C ATOM 3 O LIG 1 -0.363 -3.521 1.118 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 0.015 -1.543 -0.054 0.00 0.00 -0.279 N ATOM 5 C LIG 1 -0.757 -0.373 -0.418 0.00 0.00 +0.145 C ATOM 6 C LIG 1 -2.124 -0.793 0.014 0.00 0.00 +0.071 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.653 -0.025 -1.889 0.00 0.00 -0.022 A ATOM 8 C LIG 1 -0.402 1.304 -2.271 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.323 1.656 -3.620 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -0.492 0.681 -4.600 0.00 0.00 +0.018 A ATOM 11 BR LIG 1 -0.375 1.156 -6.425 0.00 0.00 -0.050 Br ATOM 12 C LIG 1 -0.746 -0.641 -4.243 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -0.829 -0.992 -2.894 0.00 0.00 +0.007 A ENDBRANCH 5 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.325 0.026 -0.208 0.00 0.00 +0.195 C ATOM 15 O LIG 1 -4.341 -0.444 -0.709 0.00 0.00 -0.287 OA BRANCH 14 16 ATOM 16 C LIG 1 -3.250 1.472 0.114 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -2.573 1.936 1.248 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -2.512 3.307 1.507 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -3.136 4.209 0.645 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -3.829 3.746 -0.473 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -3.893 2.378 -0.737 0.00 0.00 +0.012 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 22 ATOM 22 O LIG 1 -3.239 -2.640 1.107 0.00 0.00 -0.484 OA BRANCH 22 24 ATOM 23 C LIG 1 -3.358 -4.871 1.973 0.00 0.00 +0.051 C ATOM 24 C LIG 1 -3.384 -4.011 0.715 0.00 0.00 +0.168 C ATOM 25 C LIG 1 -4.725 -4.145 -0.000 0.00 0.00 +0.051 C ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 4 26 ATOM 26 C LIG 1 1.466 -1.538 -0.024 0.00 0.00 +0.148 C BRANCH 26 27 ATOM 27 C LIG 1 2.010 -0.714 1.119 0.00 0.00 +0.012 A ATOM 28 C LIG 1 2.506 0.584 0.931 0.00 0.00 +0.126 A ATOM 29 C LIG 1 2.889 1.362 2.025 0.00 0.00 +0.058 A ATOM 30 C LIG 1 2.864 0.832 3.324 0.00 0.00 +0.058 A ATOM 31 C LIG 1 2.406 -0.478 3.511 0.00 0.00 +0.013 A ATOM 32 C LIG 1 1.978 -1.239 2.422 0.00 0.00 +0.009 A BRANCH 30 33 ATOM 33 C LIG 1 3.272 1.681 4.502 0.00 0.00 +0.418 C ATOM 34 F LIG 1 2.229 2.395 5.008 0.00 0.00 -0.166 F ATOM 35 F LIG 1 3.771 0.955 5.540 0.00 0.00 -0.166 F ATOM 36 F LIG 1 4.234 2.595 4.191 0.00 0.00 -0.166 F ENDBRANCH 30 33 BRANCH 28 37 ATOM 37 O LIG 1 2.497 1.130 -0.321 0.00 0.00 -0.486 OA BRANCH 37 38 ATOM 38 C LIG 1 3.771 1.254 -1.002 0.00 0.00 +0.102 C ATOM 39 C LIG 1 4.439 2.590 -0.650 0.00 0.00 +0.055 C ATOM 40 C LIG 1 4.744 0.086 -0.767 0.00 0.00 +0.055 C ATOM 41 C LIG 1 3.408 1.281 -2.496 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 28 37 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 10