REMARK Name = BDB019278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.833 -0.296 -0.042 0.00 0.00 +0.073 A ATOM 2 C LIG 1 5.559 1.074 0.148 0.00 0.00 +0.071 A ATOM 3 C LIG 1 4.242 1.554 -0.033 0.00 0.00 +0.041 A ATOM 4 C LIG 1 3.268 0.634 -0.429 0.00 0.00 +0.069 A ATOM 5 C LIG 1 3.533 -0.722 -0.648 0.00 0.00 +0.090 A ATOM 6 N LIG 1 2.396 -1.408 -1.036 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 1.462 -0.493 -1.044 0.00 0.00 +0.116 A ATOM 8 C LIG 1 0.022 -0.448 -1.355 0.00 0.00 +0.084 C ATOM 9 C LIG 1 -0.881 -1.081 -0.292 0.00 0.00 +0.068 C ATOM 10 C LIG 1 -2.105 -0.137 -0.308 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -3.033 -0.293 0.874 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -4.303 -0.661 0.422 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -5.360 -0.885 1.278 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -5.115 -0.726 2.642 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.846 -0.351 3.118 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -6.394 -0.989 3.765 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -4.319 -0.742 -0.963 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -5.122 -0.974 -1.530 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.791 -0.128 2.228 0.00 0.00 +0.009 A ATOM 20 N LIG 1 -1.487 1.219 -0.395 0.00 0.00 -0.279 NA ATOM 21 C LIG 1 -3.075 -0.436 -1.507 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -2.817 -0.391 -2.700 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 -0.307 1.082 -1.273 0.00 0.00 +0.089 C ATOM 24 C LIG 1 0.954 1.775 -0.685 0.00 0.00 +0.143 C ATOM 25 N LIG 1 1.948 0.727 -0.698 0.00 0.00 -0.326 N ATOM 26 C LIG 1 4.835 -1.198 -0.459 0.00 0.00 +0.045 A ENDROOT BRANCH 9 27 ATOM 27 C LIG 1 -1.169 -2.567 -0.437 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -1.283 -3.354 0.722 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -1.121 -2.775 1.923 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.564 -4.719 0.652 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -1.711 -5.659 2.087 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -1.737 -5.330 -0.586 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -1.629 -4.570 -1.749 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.349 -3.201 -1.676 0.00 0.00 +0.007 A ENDBRANCH 9 27 BRANCH 2 35 ATOM 35 C LIG 1 6.639 2.060 0.529 0.00 0.00 +0.418 C ATOM 36 F LIG 1 6.902 2.083 1.863 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.824 1.853 -0.109 0.00 0.00 -0.166 F ATOM 38 F LIG 1 6.296 3.346 0.213 0.00 0.00 -0.166 F ENDBRANCH 2 35 BRANCH 1 40 ATOM 39 O LIG 1 7.700 -1.736 -0.515 0.00 0.00 -0.245 OA ATOM 40 C LIG 1 7.173 -0.883 0.170 0.00 0.00 +0.337 C BRANCH 40 41 ATOM 41 O LIG 1 7.733 -0.419 1.296 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 8.589 -0.894 1.361 0.00 0.00 +0.295 HD ENDBRANCH 40 41 ENDBRANCH 1 40 BRANCH 20 43 ATOM 43 C LIG 1 -2.402 2.292 -0.792 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 -1.763 3.629 -0.543 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -1.503 4.111 0.864 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -2.574 4.763 0.035 0.00 0.00 +0.005 C ENDBRANCH 43 44 ENDBRANCH 20 43 TORSDOF 6