REMARK Name = BDB042131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.027 2.167 1.348 0.00 0.00 +0.122 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 6.296 -0.545 0.010 0.00 0.00 -0.282 N ATOM 3 C LIG 1 5.879 0.282 -1.023 0.00 0.00 +0.248 C ATOM 4 O LIG 1 6.439 0.521 -2.075 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 4.599 0.867 -0.608 0.00 0.00 +0.044 A ATOM 6 C LIG 1 3.751 1.704 -1.307 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.584 2.120 -0.660 0.00 0.00 +0.008 A ATOM 8 C LIG 1 2.287 1.695 0.659 0.00 0.00 +0.002 A ATOM 9 C LIG 1 3.187 0.852 1.326 0.00 0.00 +0.133 A ATOM 10 F LIG 1 2.941 0.441 2.577 0.00 0.00 -0.205 F ATOM 11 C LIG 1 4.336 0.440 0.688 0.00 0.00 +0.017 A ATOM 12 C LIG 1 5.438 -0.425 1.183 0.00 0.00 +0.147 C BRANCH 2 19 ATOM 13 O LIG 1 11.649 -1.636 -0.713 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 10.444 -1.469 -0.540 0.00 0.00 +0.219 C ATOM 15 N LIG 1 9.970 -0.348 0.094 0.00 0.00 -0.255 N ATOM 16 H LIG 1 10.665 0.331 0.371 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 8.677 -0.078 0.480 0.00 0.00 +0.240 C ATOM 18 O LIG 1 8.430 0.906 1.176 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 7.628 -1.135 0.103 0.00 0.00 +0.163 C ATOM 20 C LIG 1 8.055 -1.892 -1.154 0.00 0.00 +0.041 C ATOM 21 C LIG 1 9.424 -2.514 -0.925 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -0.189 1.828 0.600 0.00 0.00 -0.297 NA ATOM 23 C LIG 1 -0.480 0.386 0.603 0.00 0.00 +0.090 C ATOM 24 C LIG 1 -1.923 0.345 0.120 0.00 0.00 +0.023 C ATOM 25 C LIG 1 -2.514 1.698 0.504 0.00 0.00 +0.023 C ATOM 26 C LIG 1 -3.717 1.369 1.377 0.00 0.00 +0.090 C ATOM 27 N LIG 1 -4.120 -0.008 1.010 0.00 0.00 -0.291 NA ATOM 28 C LIG 1 -2.817 -0.682 0.800 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.383 2.446 1.194 0.00 0.00 +0.090 C BRANCH 27 30 ATOM 30 C LIG 1 -4.990 -0.047 -0.206 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -6.295 0.744 -0.036 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -6.750 1.574 -1.076 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -7.941 2.291 -0.946 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.696 2.186 0.220 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.263 1.363 1.257 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.073 0.645 1.129 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -5.319 -1.476 -0.663 0.00 0.00 -0.026 A ATOM 38 C LIG 1 -5.260 -1.805 -2.028 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -5.568 -3.095 -2.465 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.945 -4.072 -1.546 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.016 -3.761 -0.190 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.708 -2.472 0.249 0.00 0.00 +0.005 A ENDBRANCH 30 37 ENDBRANCH 27 30 ENDBRANCH 1 22 TORSDOF 6