REMARK Name = BDB040089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.814 0.585 -1.629 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.058 -0.054 -2.643 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.657 -0.164 -2.567 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.035 0.386 -1.450 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.412 0.421 -1.082 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.427 1.120 0.195 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.865 1.490 0.585 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.272 2.088 1.564 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.780 1.016 -0.461 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.156 1.134 -0.520 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.632 1.364 0.912 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.875 0.951 0.392 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.109 1.167 1.053 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -4.040 1.817 2.296 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -2.826 2.234 2.837 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.634 2.012 2.148 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.513 0.692 0.413 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.657 0.947 -1.134 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -7.128 1.340 -0.890 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -7.596 2.362 -1.637 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -8.021 0.329 -1.011 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -6.724 1.687 0.554 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.802 -0.788 0.778 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -6.392 -0.968 2.136 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -7.633 -1.491 2.401 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -8.610 -1.973 1.461 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -7.780 -1.462 3.753 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -6.699 -0.959 4.298 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -5.824 -0.658 3.284 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 0.858 -0.857 -3.636 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.595 -1.270 -4.701 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.122 -0.058 -4.143 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.219 -1.963 -3.164 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 5.324 0.669 -1.746 0.00 0.00 +0.120 C BRANCH 34 37 ATOM 35 C LIG 1 5.038 -2.556 -0.530 0.00 0.00 +0.025 C ATOM 36 C LIG 1 5.930 -1.314 -0.433 0.00 0.00 +0.068 C ATOM 37 N LIG 1 5.968 -0.656 -1.769 0.00 0.00 -0.293 NA ATOM 38 C LIG 1 7.359 -0.546 -2.256 0.00 0.00 +0.100 C ATOM 39 C LIG 1 8.356 0.018 -1.217 0.00 0.00 +0.099 C ATOM 40 N LIG 1 8.347 -0.673 0.087 0.00 0.00 -0.303 NA ATOM 41 C LIG 1 8.202 0.272 1.190 0.00 0.00 +0.105 C ATOM 42 C LIG 1 7.323 -1.730 0.129 0.00 0.00 +0.102 C ENDBRANCH 34 37 ENDBRANCH 1 34 TORSDOF 7