REMARK Name = BDB017940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.392 -0.165 -0.780 0.00 0.00 -0.010 A ATOM 2 C LIG 1 1.370 0.741 -1.122 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.154 0.656 -0.457 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.051 1.445 -0.673 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.082 0.888 0.084 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.524 -0.095 1.054 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -1.067 2.423 -1.398 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.109 -0.261 0.542 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.879 -1.158 0.883 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.673 -2.079 1.832 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.121 -1.110 0.240 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.294 -1.426 1.003 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.457 -2.105 -0.224 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.147 -3.318 -0.295 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.691 -3.872 0.859 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.556 -5.356 0.771 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.548 -3.224 2.082 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.857 -2.010 2.152 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -1.593 0.576 2.320 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -0.635 0.244 3.311 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 3.770 -0.145 -1.486 0.00 0.00 +0.124 C BRANCH 21 22 ATOM 22 C LIG 1 4.901 0.342 -0.495 0.00 0.00 +0.148 C ATOM 23 C LIG 1 6.303 0.334 -1.128 0.00 0.00 +0.072 C ATOM 24 C LIG 1 7.239 1.252 -0.358 0.00 0.00 +0.163 C ATOM 25 O LIG 1 6.831 2.617 -0.423 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 5.424 2.817 -0.557 0.00 0.00 +0.163 C ATOM 27 C LIG 1 4.622 1.727 0.132 0.00 0.00 +0.072 C ATOM 28 F LIG 1 4.952 -0.553 0.553 0.00 0.00 -0.238 F ENDBRANCH 21 22 BRANCH 21 30 ATOM 29 C LIG 1 4.919 -1.686 -3.296 0.00 0.00 +0.007 C ATOM 30 C LIG 1 4.028 -1.576 -2.061 0.00 0.00 +0.039 C ENDBRANCH 21 30 BRANCH 21 31 ATOM 31 O LIG 1 3.706 0.775 -2.586 0.00 0.00 -0.381 OA ATOM 32 H LIG 1 3.065 0.420 -3.228 0.00 0.00 +0.211 HD ENDBRANCH 21 31 ENDBRANCH 1 21 BRANCH 5 33 ATOM 33 C LIG 1 -3.314 1.664 0.331 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 C LIG 1 -4.443 0.913 1.044 0.00 0.00 -0.026 A ATOM 35 C LIG 1 -4.736 1.220 2.386 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -5.764 0.561 3.066 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -6.514 -0.411 2.412 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 -7.766 -1.235 3.255 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 -6.249 -0.725 1.084 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -5.221 -0.065 0.404 0.00 0.00 +0.007 A ENDBRANCH 33 34 BRANCH 33 41 ATOM 41 C LIG 1 -3.885 2.448 -0.875 0.00 0.00 +0.147 C BRANCH 41 42 ATOM 42 C LIG 1 -4.037 1.667 -2.152 0.00 0.00 +0.307 C ATOM 43 O LIG 1 -3.595 0.566 -2.436 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -4.769 2.349 -3.060 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 -4.762 1.771 -3.852 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 5 33 TORSDOF 11