REMARK Name = BDB025989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.554 -0.832 0.255 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.891 0.361 -0.114 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.498 0.469 0.018 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.272 -0.604 0.502 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.589 -1.780 0.852 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.269 -2.845 1.305 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.795 -1.900 0.736 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -4.647 -4.125 -1.168 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.297 -3.029 -0.153 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.452 -2.508 0.627 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -6.716 -2.434 -0.101 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.148 -1.191 1.241 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.642 -0.928 1.442 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.963 -0.891 0.122 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.441 -1.923 -0.837 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.733 -0.489 0.631 0.00 0.00 +0.021 A ATOM 17 C LIG 1 3.537 0.136 -0.302 0.00 0.00 +0.124 A ATOM 18 N LIG 1 4.881 0.256 -0.208 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 5.486 -0.264 0.871 0.00 0.00 +0.218 A ATOM 20 N LIG 1 4.796 -0.894 1.836 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 3.454 -0.990 1.696 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 6.868 -0.126 1.007 0.00 0.00 -0.297 N ATOM 23 C LIG 1 7.571 0.117 -0.259 0.00 0.00 +0.123 C ATOM 24 C LIG 1 9.083 0.326 -0.021 0.00 0.00 +0.100 C ATOM 25 N LIG 1 9.715 -0.754 0.766 0.00 0.00 -0.313 NA ATOM 26 H LIG 1 9.582 -1.629 0.260 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 8.998 -0.859 2.053 0.00 0.00 +0.100 C ATOM 28 C LIG 1 7.482 -1.117 1.900 0.00 0.00 +0.123 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 29 ATOM 29 N LIG 1 -1.721 1.390 -0.611 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.701 1.110 -0.615 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.339 2.598 -1.141 0.00 0.00 +0.249 C ATOM 32 O LIG 1 -0.201 3.012 -1.314 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.460 3.447 -1.613 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -3.495 3.886 -0.768 0.00 0.00 +0.070 A ATOM 35 C LIG 1 -4.519 4.677 -1.321 0.00 0.00 +0.051 A ATOM 36 C LIG 1 -4.486 5.035 -2.666 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -5.469 5.792 -3.168 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -3.447 4.626 -3.491 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -2.429 3.834 -2.964 0.00 0.00 +0.016 A BRANCH 34 40 ATOM 40 C LIG 1 -3.536 3.533 0.694 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.969 2.257 0.891 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.337 3.638 1.321 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.392 4.318 1.407 0.00 0.00 -0.166 F ENDBRANCH 34 40 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6