REMARK Name = BDB006389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.321 -5.045 0.541 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.384 -3.587 0.841 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.619 -2.615 0.539 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.155 -1.374 0.981 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.911 -0.199 0.817 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.165 -0.293 0.203 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.659 -1.524 -0.230 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.097 -1.584 1.535 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.887 -2.685 -0.079 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.429 -2.924 1.467 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.717 -3.471 1.983 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.992 -1.649 -0.882 0.00 0.00 +0.244 C ATOM 13 N LIG 1 4.940 -0.719 -0.514 0.00 0.00 -0.307 N ATOM 14 H LIG 1 4.789 -0.177 0.326 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 4.216 -2.558 -1.673 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.297 -0.841 -0.990 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 7.099 0.380 -0.622 0.00 0.00 -0.030 A ATOM 18 C LIG 1 7.002 1.547 -1.392 0.00 0.00 +0.006 A ATOM 19 C LIG 1 7.723 2.690 -1.040 0.00 0.00 +0.013 A ATOM 20 C LIG 1 8.555 2.689 0.089 0.00 0.00 +0.055 A ATOM 21 C LIG 1 8.636 1.526 0.869 0.00 0.00 +0.013 A ATOM 22 C LIG 1 7.915 0.382 0.516 0.00 0.00 +0.006 A BRANCH 20 23 ATOM 23 C LIG 1 9.315 3.932 0.483 0.00 0.00 +0.417 C ATOM 24 F LIG 1 9.659 4.710 -0.581 0.00 0.00 -0.166 F ATOM 25 F LIG 1 10.480 3.662 1.137 0.00 0.00 -0.166 F ATOM 26 F LIG 1 8.596 4.734 1.316 0.00 0.00 -0.166 F ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -1.920 -0.540 2.150 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -3.088 -0.119 1.291 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -4.370 -0.028 1.852 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -5.460 0.386 1.081 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -5.299 0.731 -0.269 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -4.014 0.650 -0.824 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -2.922 0.237 -0.055 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -6.449 1.151 -1.085 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -7.173 2.338 -0.853 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -8.314 2.649 -1.609 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -8.730 1.797 -2.630 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -8.014 0.633 -2.893 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -6.890 0.312 -2.127 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -6.794 3.311 0.191 0.00 0.00 +0.337 C ATOM 41 O LIG 1 -7.541 3.784 1.026 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -5.517 3.708 0.063 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -5.391 4.358 0.784 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9