REMARK Name = BDB058995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.754 -1.349 -1.132 0.00 0.00 -0.293 N ATOM 2 C LIG 1 1.815 -0.788 -1.993 0.00 0.00 +0.247 C ATOM 3 O LIG 1 2.106 -0.256 -3.061 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.382 -0.862 -1.579 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.560 -0.114 -2.299 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -1.919 -0.159 -1.965 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.318 -1.008 -0.921 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.391 -1.772 -0.185 0.00 0.00 -0.013 A ATOM 9 C LIG 1 -0.021 -1.679 -0.506 0.00 0.00 -0.026 A ATOM 10 C LIG 1 1.032 -2.479 0.221 0.00 0.00 +0.055 C ATOM 11 C LIG 1 2.362 -1.737 0.215 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -1.893 -2.631 0.902 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -2.208 -3.995 0.701 0.00 0.00 -0.040 A ATOM 14 C LIG 1 -2.055 -4.652 -0.645 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -2.673 -4.760 1.784 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -2.833 -4.178 3.037 0.00 0.00 +0.124 A ATOM 17 F LIG 1 -3.279 -4.923 4.057 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -2.541 -2.838 3.245 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -2.075 -2.068 2.181 0.00 0.00 +0.011 A ENDBRANCH 8 12 BRANCH 1 20 ATOM 20 C LIG 1 4.173 -1.157 -1.412 0.00 0.00 +0.143 C BRANCH 20 25 ATOM 21 C LIG 1 5.016 2.382 -0.258 0.00 0.00 +0.124 A ATOM 22 C LIG 1 5.841 2.121 0.836 0.00 0.00 +0.091 A ATOM 23 C LIG 1 6.140 0.805 1.207 0.00 0.00 +0.124 A ATOM 24 C LIG 1 5.605 -0.258 0.476 0.00 0.00 +0.051 A ATOM 25 C LIG 1 4.775 -0.013 -0.629 0.00 0.00 -0.023 A ATOM 26 C LIG 1 4.490 1.313 -0.985 0.00 0.00 +0.051 A BRANCH 21 28 ATOM 27 C LIG 1 5.140 4.741 0.010 0.00 0.00 +0.277 C ATOM 28 O LIG 1 4.653 3.619 -0.715 0.00 0.00 -0.495 OA ENDBRANCH 21 28 BRANCH 23 29 ATOM 29 O LIG 1 6.959 0.696 2.299 0.00 0.00 -0.495 OA ATOM 30 C LIG 1 7.341 -0.616 2.693 0.00 0.00 +0.277 C ENDBRANCH 23 29 ENDBRANCH 20 25 ENDBRANCH 1 20 BRANCH 6 31 ATOM 31 C LIG 1 -2.916 0.648 -2.770 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 -3.995 1.183 -1.965 0.00 0.00 -0.313 N ATOM 33 C LIG 1 -3.871 2.208 -1.010 0.00 0.00 +0.204 A ATOM 34 N LIG 1 -2.811 2.800 -0.589 0.00 0.00 -0.268 NA ATOM 35 H LIG 1 -1.992 2.411 -1.058 0.00 0.00 +0.190 HD ATOM 36 N LIG 1 -5.190 2.429 -0.593 0.00 0.00 -0.314 N ATOM 37 C LIG 1 -6.046 1.521 -1.185 0.00 0.00 +0.107 A ATOM 38 C LIG 1 -5.329 0.783 -2.045 0.00 0.00 +0.107 A BRANCH 36 39 ATOM 39 C LIG 1 -5.519 3.155 0.623 0.00 0.00 +0.090 C ATOM 40 C LIG 1 -6.738 4.035 0.727 0.00 0.00 +0.027 C ATOM 41 C LIG 1 -5.371 4.651 0.700 0.00 0.00 +0.027 C ENDBRANCH 36 39 ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 8