REMARK Name = BDB023630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.011 -0.865 -1.289 0.00 0.00 -0.256 N ATOM 2 C LIG 1 -0.332 0.461 -0.738 0.00 0.00 +0.192 C ATOM 3 C LIG 1 -1.511 0.110 0.168 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -1.847 -1.229 0.033 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -2.886 -1.825 0.729 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.647 -1.035 1.611 0.00 0.00 -0.016 A ATOM 7 C LIG 1 -3.287 0.326 1.771 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -2.225 0.900 1.057 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -0.919 -1.836 -0.913 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -0.969 -2.993 -1.287 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -0.817 1.496 -1.776 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.309 1.110 -3.040 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.784 2.056 -3.956 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.796 3.406 -3.616 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.378 4.567 -4.742 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.353 3.815 -2.363 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.881 2.868 -1.449 0.00 0.00 +0.010 A ENDBRANCH 2 11 BRANCH 6 18 ATOM 18 C LIG 1 -4.785 -1.666 2.414 0.00 0.00 +0.085 C ATOM 19 C LIG 1 -5.947 -0.709 2.715 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -4.237 -2.249 3.719 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 -5.356 -2.748 1.669 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -5.560 -2.409 0.781 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 6 18 BRANCH 1 23 ATOM 23 C LIG 1 1.029 -1.133 -2.273 0.00 0.00 +0.168 C BRANCH 23 28 ATOM 24 C LIG 1 5.945 -3.391 -0.426 0.00 0.00 +0.067 C ATOM 25 C LIG 1 4.649 -2.790 -0.867 0.00 0.00 +0.056 A ATOM 26 N LIG 1 3.502 -3.387 -0.466 0.00 0.00 -0.257 NA ATOM 27 C LIG 1 2.349 -2.830 -0.918 0.00 0.00 +0.136 A ATOM 28 C LIG 1 2.320 -1.703 -1.733 0.00 0.00 +0.077 A ATOM 29 N LIG 1 3.477 -1.113 -2.141 0.00 0.00 -0.255 NA ATOM 30 C LIG 1 4.625 -1.678 -1.697 0.00 0.00 +0.134 A ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 2 31 ATOM 31 O LIG 1 0.684 0.860 0.178 0.00 0.00 -0.347 OA BRANCH 31 32 ATOM 32 C LIG 1 1.825 1.533 -0.335 0.00 0.00 +0.172 C BRANCH 32 33 ATOM 33 C LIG 1 2.732 1.872 0.830 0.00 0.00 +0.017 C ATOM 34 C LIG 1 3.663 0.794 1.348 0.00 0.00 +0.012 C ATOM 35 C LIG 1 4.222 1.948 0.564 0.00 0.00 +0.012 C BRANCH 33 36 ATOM 36 C LIG 1 2.140 2.833 1.829 0.00 0.00 +0.165 C BRANCH 36 37 ATOM 37 O LIG 1 1.900 4.084 1.194 0.00 0.00 -0.394 OA ATOM 38 H LIG 1 1.646 4.706 1.899 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10