REMARK Name = BDB042860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.486 -1.170 -2.759 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -3.280 -1.375 -2.064 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -3.009 -2.582 -1.515 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -3.927 -3.539 -1.719 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -5.066 -3.401 -2.419 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -5.348 -2.191 -2.954 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.293 -0.362 -1.982 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -1.389 -0.465 -0.810 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.001 -0.784 -1.371 0.00 0.00 +0.013 C ATOM 10 C LIG 1 0.929 -1.664 -0.497 0.00 0.00 +0.094 C ATOM 11 N LIG 1 1.402 -0.413 0.161 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.073 0.305 -1.108 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.218 -1.188 -2.819 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.454 -0.376 -3.197 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 2.861 -0.414 0.430 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 3.248 -1.305 1.661 0.00 0.00 -0.000 C ATOM 17 C LIG 1 3.118 -2.810 1.402 0.00 0.00 +0.009 C ATOM 18 C LIG 1 2.493 -0.940 2.945 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 3.311 1.066 0.646 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 4.795 1.300 0.967 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 5.740 0.726 -0.098 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 7.138 1.162 0.087 0.00 0.00 -0.303 NA ATOM 23 C LIG 1 7.898 0.887 -1.139 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 7.762 0.503 1.255 0.00 0.00 +0.112 C BRANCH 24 25 ATOM 25 C LIG 1 9.165 1.031 1.614 0.00 0.00 +0.174 C BRANCH 25 26 ATOM 26 O LIG 1 9.655 0.425 2.816 0.00 0.00 -0.382 OA ATOM 27 C LIG 1 9.238 1.112 3.989 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 28 ATOM 28 O LIG 1 -4.845 0.002 -3.386 0.00 0.00 -0.434 OA BRANCH 28 30 ATOM 29 C LIG 1 -5.437 1.437 -1.473 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -4.755 1.173 -2.670 0.00 0.00 +0.143 A ATOM 31 C LIG 1 -3.982 2.184 -3.257 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -3.848 3.424 -2.630 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -4.517 3.663 -1.436 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -4.402 4.859 -0.845 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -5.324 2.691 -0.859 0.00 0.00 +0.055 A BRANCH 29 37 ATOM 36 N LIG 1 -6.109 -0.132 0.324 0.00 0.00 -0.295 N ATOM 37 C LIG 1 -6.407 0.489 -0.895 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -7.460 0.354 -1.511 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 -7.124 -0.993 0.966 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -8.390 -0.221 1.341 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -7.447 -2.241 0.144 0.00 0.00 +0.028 C ENDBRANCH 36 39 BRANCH 36 43 ATOM 42 C LIG 1 -4.831 0.765 2.262 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -4.798 -0.058 0.982 0.00 0.00 +0.105 C ENDBRANCH 36 43 ENDBRANCH 29 37 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 15