REMARK Name = BDB017973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.495 -0.204 -1.442 0.00 0.00 -0.012 A ATOM 2 C LIG 1 0.078 -0.802 -0.239 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.171 -0.474 0.266 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.816 -0.959 1.490 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -3.054 -0.353 1.564 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -3.292 0.576 0.458 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -1.304 -1.746 2.262 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -2.033 0.423 -0.352 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -1.639 1.027 -1.522 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -2.439 1.895 -2.150 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.387 0.722 -2.064 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.439 2.025 0.962 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.602 2.539 1.975 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.725 3.862 2.412 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.681 4.694 1.838 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.832 6.321 2.375 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.511 4.218 0.828 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.388 2.896 0.391 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -4.490 0.190 -0.219 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -4.435 -0.984 -1.017 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 1.878 -0.476 -2.071 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 2.835 0.737 -1.753 0.00 0.00 +0.028 C ATOM 23 C LIG 1 4.084 0.858 -2.655 0.00 0.00 +0.022 C ATOM 24 C LIG 1 5.343 0.177 -2.122 0.00 0.00 +0.085 C ATOM 25 N LIG 1 5.637 0.599 -0.739 0.00 0.00 -0.302 NA ATOM 26 C LIG 1 4.518 0.202 0.137 0.00 0.00 +0.085 C ATOM 27 C LIG 1 3.227 0.911 -0.273 0.00 0.00 +0.022 C BRANCH 25 28 ATOM 28 C LIG 1 6.913 -0.016 -0.294 0.00 0.00 +0.095 C BRANCH 28 29 ATOM 29 C LIG 1 7.506 0.695 0.923 0.00 0.00 +0.136 C BRANCH 29 30 ATOM 30 C LIG 1 7.899 2.127 0.645 0.00 0.00 +0.306 C ATOM 31 O LIG 1 8.903 2.648 1.111 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 7.011 2.817 -0.105 0.00 0.00 -0.481 OA ATOM 33 H LIG 1 6.276 2.235 -0.420 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 BRANCH 21 35 ATOM 34 C LIG 1 1.670 -3.066 -2.195 0.00 0.00 +0.007 C ATOM 35 C LIG 1 2.479 -1.859 -1.714 0.00 0.00 +0.036 C ENDBRANCH 21 35 BRANCH 21 36 ATOM 36 O LIG 1 1.694 -0.488 -3.500 0.00 0.00 -0.384 OA ATOM 37 H LIG 1 0.886 -0.993 -3.695 0.00 0.00 +0.211 HD ENDBRANCH 21 36 ENDBRANCH 1 21 BRANCH 5 38 ATOM 38 C LIG 1 -3.999 -0.577 2.642 0.00 0.00 +0.146 C BRANCH 38 39 ATOM 39 C LIG 1 -4.952 -1.715 2.367 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -6.275 -1.460 1.976 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -7.151 -2.514 1.705 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -6.708 -3.829 1.824 0.00 0.00 +0.041 A ATOM 43 CL LIG 1 -7.785 -5.127 1.485 0.00 0.00 -0.084 Cl ATOM 44 C LIG 1 -5.398 -4.100 2.211 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -4.522 -3.046 2.481 0.00 0.00 +0.006 A ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 12