REMARK Name = BDB019936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.411 0.339 -0.048 0.00 0.00 +0.073 A ATOM 2 C LIG 1 -0.302 -0.862 -0.055 0.00 0.00 +0.143 A ATOM 3 F LIG 1 0.270 -1.986 -0.521 0.00 0.00 -0.204 F ATOM 4 C LIG 1 -1.622 -0.933 0.419 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -2.220 0.235 0.919 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -1.533 1.460 0.929 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -0.214 1.495 0.450 0.00 0.00 +0.021 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 -2.366 -2.201 0.404 0.00 0.00 -0.003 A ATOM 9 C LIG 1 -3.319 -2.510 -0.596 0.00 0.00 +0.065 A ATOM 10 C LIG 1 -4.006 -3.738 -0.535 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -3.744 -4.641 0.488 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -4.405 -5.804 0.525 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -2.807 -4.355 1.468 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -2.122 -3.140 1.427 0.00 0.00 +0.012 A BRANCH 9 15 ATOM 15 C LIG 1 -3.631 -1.551 -1.723 0.00 0.00 +0.418 C ATOM 16 F LIG 1 -4.318 -0.454 -1.304 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -4.399 -2.109 -2.704 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -2.519 -1.087 -2.360 0.00 0.00 -0.166 F ENDBRANCH 9 15 ENDBRANCH 4 8 BRANCH 1 21 ATOM 19 N LIG 1 2.374 -0.648 -1.130 0.00 0.00 -0.303 N ATOM 20 H LIG 1 1.874 -1.526 -1.069 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 1.815 0.459 -0.538 0.00 0.00 +0.247 C ATOM 22 O LIG 1 2.404 1.526 -0.395 0.00 0.00 -0.270 OA BRANCH 19 23 ATOM 23 C LIG 1 3.776 -0.779 -1.504 0.00 0.00 +0.125 C BRANCH 23 27 ATOM 24 C LIG 1 6.495 1.179 2.305 0.00 0.00 +0.044 C ATOM 25 C LIG 1 6.013 0.005 1.509 0.00 0.00 -0.047 A ATOM 26 C LIG 1 5.173 0.192 0.407 0.00 0.00 +0.028 A ATOM 27 C LIG 1 4.708 -0.915 -0.306 0.00 0.00 +0.062 A ATOM 28 N LIG 1 5.029 -2.187 0.063 0.00 0.00 -0.258 NA ATOM 29 C LIG 1 5.832 -2.345 1.137 0.00 0.00 +0.111 A ATOM 30 C LIG 1 6.340 -1.296 1.884 0.00 0.00 +0.023 A ENDBRANCH 23 27 BRANCH 23 31 ATOM 31 C LIG 1 4.203 0.270 -2.502 0.00 0.00 +0.015 C ATOM 32 C LIG 1 3.829 0.132 -3.960 0.00 0.00 +0.006 C ATOM 33 C LIG 1 5.261 -0.033 -3.537 0.00 0.00 +0.006 C ENDBRANCH 23 31 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 6 34 ATOM 34 C LIG 1 -2.183 2.720 1.467 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 -3.455 2.983 0.829 0.00 0.00 -0.313 N ATOM 36 C LIG 1 -4.716 2.670 1.355 0.00 0.00 +0.204 A ATOM 37 N LIG 1 -5.032 2.156 2.490 0.00 0.00 -0.268 NA ATOM 38 H LIG 1 -4.195 1.997 3.046 0.00 0.00 +0.190 HD ATOM 39 N LIG 1 -5.608 3.026 0.340 0.00 0.00 -0.320 N ATOM 40 C LIG 1 -7.018 2.732 0.392 0.00 0.00 +0.152 C ATOM 41 C LIG 1 -4.910 3.478 -0.768 0.00 0.00 +0.106 A ATOM 42 C LIG 1 -3.604 3.462 -0.471 0.00 0.00 +0.107 A ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8