REMARK Name = BDB022551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.804 -1.047 -1.238 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.255 -0.062 -0.386 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.910 0.299 -0.496 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -0.068 -0.314 -1.444 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -0.625 -1.296 -2.278 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.974 -1.656 -2.183 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.786 -3.305 -2.927 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.848 -2.478 -1.724 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -6.477 -1.072 -2.011 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.967 -0.822 -2.249 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.185 -1.353 -1.105 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.454 -2.789 -0.869 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.972 -3.008 -0.652 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 1.356 0.065 -1.551 0.00 0.00 +0.018 A ATOM 15 C LIG 1 1.968 0.318 -2.789 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.261 0.226 -3.927 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.309 0.681 -2.888 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.081 0.802 -1.735 0.00 0.00 +0.008 A ATOM 19 C LIG 1 3.515 0.551 -0.478 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.157 0.191 -0.399 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 4.343 0.707 0.785 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 5.609 -0.059 0.752 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 5.315 -1.494 0.854 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 6.554 0.405 1.801 0.00 0.00 +0.057 C ATOM 25 C LIG 1 7.806 -0.484 2.006 0.00 0.00 +0.019 C ATOM 26 C LIG 1 8.851 -0.395 0.886 0.00 0.00 +0.002 C ATOM 27 C LIG 1 8.473 0.534 -0.262 0.00 0.00 +0.000 C ATOM 28 C LIG 1 7.923 1.882 0.203 0.00 0.00 +0.002 C ATOM 29 C LIG 1 7.109 1.815 1.498 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 30 ATOM 30 N LIG 1 -3.154 0.499 0.547 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -4.089 0.107 0.443 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -2.890 1.402 1.543 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -1.808 1.887 1.848 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -4.101 1.734 2.350 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -5.263 2.447 1.830 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -6.296 2.712 2.656 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -6.260 2.284 4.077 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -7.198 2.509 4.830 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -5.118 1.635 4.473 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -5.084 1.359 5.449 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -4.059 1.370 3.642 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -5.261 2.901 0.403 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -6.295 3.740 0.129 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.130 3.561 0.064 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -5.394 1.852 -0.448 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 8