REMARK Name = BDB040069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.260 -1.156 0.458 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -1.633 -1.847 -0.606 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.304 -1.571 -0.989 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.381 -0.599 -0.266 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.781 -0.097 -0.422 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.903 0.910 0.626 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.719 1.026 1.360 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.426 1.739 2.303 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.236 0.071 0.784 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.541 -0.182 1.166 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.113 1.622 0.852 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.218 1.438 -0.000 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.468 2.074 0.189 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.558 2.943 1.291 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.473 3.164 2.139 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.263 2.507 1.919 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.726 1.806 -0.790 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.475 1.718 -2.319 0.00 0.00 +0.177 C ATOM 19 O LIG 1 7.495 2.708 -2.592 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.539 3.069 -1.194 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 7.618 0.682 -0.236 0.00 0.00 +0.248 C ATOM 22 F LIG 1 8.853 0.761 -0.822 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 7.083 -0.702 -0.422 0.00 0.00 +0.168 A ATOM 24 N LIG 1 7.831 -1.841 -0.259 0.00 0.00 -0.318 N ATOM 25 C LIG 1 9.220 -1.934 0.101 0.00 0.00 +0.151 C ATOM 26 C LIG 1 7.000 -2.885 -0.525 0.00 0.00 +0.224 A ATOM 27 N LIG 1 5.811 -2.430 -0.837 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 5.865 -1.060 -0.781 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 0.356 -2.321 -2.116 0.00 0.00 +0.418 C ATOM 30 F LIG 1 1.066 -1.505 -2.943 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.529 -2.979 -2.915 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.230 -3.261 -1.669 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -3.692 -1.475 0.845 0.00 0.00 +0.120 C BRANCH 33 39 ATOM 34 C LIG 1 -8.304 -1.158 -2.792 0.00 0.00 +0.109 C ATOM 35 C LIG 1 -8.174 -1.465 -1.321 0.00 0.00 +0.213 C ATOM 36 N LIG 1 -7.001 -1.063 -0.693 0.00 0.00 -0.299 N ATOM 37 C LIG 1 -6.800 -1.486 0.695 0.00 0.00 +0.127 C ATOM 38 C LIG 1 -5.863 -0.539 1.495 0.00 0.00 +0.077 C ATOM 39 N LIG 1 -4.572 -0.296 0.786 0.00 0.00 -0.292 NA ATOM 40 C LIG 1 -4.819 0.164 -0.597 0.00 0.00 +0.104 C ATOM 41 C LIG 1 -5.781 -0.710 -1.422 0.00 0.00 +0.123 C ATOM 42 O LIG 1 -9.087 -2.036 -0.726 0.00 0.00 -0.276 OA BRANCH 38 43 ATOM 43 C LIG 1 -6.552 0.815 1.878 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -7.825 0.606 2.710 0.00 0.00 +0.009 C ATOM 45 C LIG 1 -5.600 1.724 2.670 0.00 0.00 +0.009 C ENDBRANCH 38 43 ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 8