REMARK Name = BDB011458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.633 -0.468 0.254 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -2.507 -1.718 0.009 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -3.506 -1.492 -1.148 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -4.422 -2.701 -1.345 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -4.744 -3.389 -0.138 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -4.723 -2.549 1.003 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -3.302 -2.077 1.294 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -1.729 -2.860 -0.420 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 -0.544 -3.085 0.226 0.00 0.00 +0.143 A ATOM 10 C LIG 1 0.601 -2.288 0.034 0.00 0.00 +0.079 A ATOM 11 C LIG 1 1.801 -2.737 0.605 0.00 0.00 +0.027 A ATOM 12 C LIG 1 1.859 -3.923 1.346 0.00 0.00 +0.002 A ATOM 13 C LIG 1 0.720 -4.702 1.510 0.00 0.00 +0.004 A ATOM 14 N LIG 1 0.558 -1.091 -0.754 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -0.478 -4.288 0.937 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -0.594 -0.317 -0.867 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -0.789 0.504 -1.772 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -2.436 1.591 1.394 0.00 0.00 +0.230 C ATOM 19 N LIG 1 -2.404 0.790 0.280 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -2.437 1.246 -0.628 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -2.035 1.197 2.492 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -3.057 3.014 1.242 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -3.084 3.546 -0.189 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -3.011 5.094 2.523 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -2.255 3.921 2.101 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -2.002 3.386 2.942 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 14 27 ATOM 27 C LIG 1 1.696 -0.745 -1.620 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 2.908 -0.087 -0.957 0.00 0.00 +0.020 A ATOM 29 C LIG 1 4.240 -0.533 -1.282 0.00 0.00 -0.010 A ATOM 30 C LIG 1 5.341 0.070 -0.621 0.00 0.00 -0.017 A ATOM 31 C LIG 1 6.658 -0.348 -0.881 0.00 0.00 +0.008 A ATOM 32 C LIG 1 6.923 -1.354 -1.805 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.872 -1.948 -2.483 0.00 0.00 +0.001 A ATOM 34 C LIG 1 5.126 1.097 0.298 0.00 0.00 +0.012 A ATOM 35 C LIG 1 3.842 1.563 0.569 0.00 0.00 +0.046 A ATOM 36 C LIG 1 4.556 -1.544 -2.227 0.00 0.00 +0.009 A ATOM 37 C LIG 1 2.735 0.998 -0.061 0.00 0.00 +0.126 A BRANCH 37 38 ATOM 38 O LIG 1 1.453 1.420 0.155 0.00 0.00 -0.483 OA BRANCH 38 39 ATOM 39 C LIG 1 1.204 2.701 0.748 0.00 0.00 +0.342 C BRANCH 39 40 ATOM 40 C LIG 1 1.355 3.869 -0.217 0.00 0.00 +0.424 C ATOM 41 F LIG 1 1.001 5.029 0.390 0.00 0.00 -0.167 F ATOM 42 F LIG 1 0.568 3.730 -1.306 0.00 0.00 -0.167 F ATOM 43 F LIG 1 2.629 4.024 -0.638 0.00 0.00 -0.167 F ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 27 28 ENDBRANCH 14 27 TORSDOF 8