REMARK Name = BDB027131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.665 0.172 0.508 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -0.777 1.305 0.986 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 4.655 1.008 0.378 0.00 0.00 +0.039 A ATOM 4 C LIG 1 4.303 -0.311 0.048 0.00 0.00 +0.039 A ATOM 5 C LIG 1 2.939 -0.640 0.054 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.935 0.280 0.366 0.00 0.00 +0.010 A ATOM 7 C LIG 1 0.672 -0.400 0.269 0.00 0.00 +0.044 A ATOM 8 C LIG 1 0.962 -1.705 -0.093 0.00 0.00 +0.095 A ATOM 9 C LIG 1 2.318 1.603 0.678 0.00 0.00 +0.011 A ATOM 10 N LIG 1 2.318 -1.832 -0.233 0.00 0.00 -0.360 N ATOM 11 H LIG 1 2.797 -2.679 -0.509 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 3.673 1.956 0.673 0.00 0.00 +0.014 A BRANCH 3 15 ATOM 13 N LIG 1 7.000 0.527 0.837 0.00 0.00 -0.300 N ATOM 14 H LIG 1 6.699 -0.409 1.076 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 6.075 1.448 0.389 0.00 0.00 +0.245 C ATOM 16 O LIG 1 6.379 2.582 0.043 0.00 0.00 -0.270 OA BRANCH 13 18 ATOM 17 C LIG 1 9.191 0.048 1.810 0.00 0.00 +0.037 C ATOM 18 C LIG 1 8.443 0.788 0.703 0.00 0.00 +0.174 C BRANCH 18 19 ATOM 19 C LIG 1 9.008 0.402 -0.678 0.00 0.00 +0.407 C ATOM 20 F LIG 1 8.396 1.050 -1.690 0.00 0.00 -0.169 F ATOM 21 F LIG 1 10.332 0.673 -0.760 0.00 0.00 -0.169 F ATOM 22 F LIG 1 8.854 -0.928 -0.900 0.00 0.00 -0.169 F ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 3 15 ENDBRANCH 1 7 BRANCH 1 23 ATOM 23 C LIG 1 -1.923 -0.693 0.210 0.00 0.00 +0.156 C BRANCH 23 24 ATOM 24 C LIG 1 -2.090 -1.129 -1.241 0.00 0.00 -0.023 A ATOM 25 C LIG 1 -2.789 -2.316 -1.521 0.00 0.00 +0.005 A ATOM 26 C LIG 1 -2.970 -2.745 -2.836 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.465 -1.990 -3.892 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -1.787 -0.801 -3.633 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -1.605 -0.368 -2.318 0.00 0.00 +0.005 A ENDBRANCH 23 24 BRANCH 23 30 ATOM 30 N LIG 1 -3.156 -0.080 0.785 0.00 0.00 -0.303 NA ATOM 31 H LIG 1 -2.894 0.315 1.691 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 -3.727 1.005 -0.028 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 C LIG 1 -4.869 1.728 0.708 0.00 0.00 +0.050 C BRANCH 33 34 ATOM 34 C LIG 1 -6.106 0.880 0.896 0.00 0.00 -0.046 A ATOM 35 C LIG 1 -6.998 0.683 -0.168 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -8.135 -0.112 -0.001 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -8.390 -0.720 1.231 0.00 0.00 +0.052 A ATOM 38 C LIG 1 -7.504 -0.530 2.295 0.00 0.00 +0.019 A ATOM 39 C LIG 1 -6.368 0.265 2.127 0.00 0.00 +0.005 A BRANCH 37 40 ATOM 40 C LIG 1 -9.554 -1.540 1.401 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -10.495 -2.204 1.539 0.00 0.00 -0.191 NA ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 23 30 ENDBRANCH 1 23 TORSDOF 11