REMARK Name = BDB045043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.667 -0.170 -2.033 0.00 0.00 +0.168 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.505 0.133 0.281 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -2.247 -0.494 0.010 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.460 0.368 -0.585 0.00 0.00 +0.236 C ATOM 5 O LIG 1 0.577 0.905 -0.191 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.420 0.522 1.669 0.00 0.00 +0.139 C BRANCH 6 12 ATOM 7 C LIG 1 -4.471 -0.856 3.504 0.00 0.00 +0.155 A ATOM 8 C LIG 1 -5.318 0.257 3.448 0.00 0.00 +0.165 A ATOM 9 F LIG 1 -6.550 0.194 3.975 0.00 0.00 -0.202 F ATOM 10 C LIG 1 -4.921 1.441 2.832 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.651 1.527 2.263 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.773 0.434 2.322 0.00 0.00 -0.027 A ATOM 13 C LIG 1 -3.194 -0.758 2.942 0.00 0.00 +0.053 A BRANCH 7 15 ATOM 14 C LIG 1 -4.203 -3.149 4.099 0.00 0.00 +0.277 C ATOM 15 O LIG 1 -4.988 -1.964 4.125 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 N LIG 1 0.595 -0.063 -2.792 0.00 0.00 -0.347 N ATOM 17 H LIG 1 1.273 -0.764 -2.482 0.00 0.00 +0.163 HD BRANCH 16 18 ATOM 18 C LIG 1 1.193 1.137 -3.033 0.00 0.00 +0.188 C ATOM 19 N LIG 1 0.538 2.206 -3.319 0.00 0.00 -0.270 NA ATOM 20 H LIG 1 1.155 3.003 -3.468 0.00 0.00 +0.190 HD BRANCH 18 21 ATOM 21 N LIG 1 2.558 1.235 -2.967 0.00 0.00 -0.256 N ATOM 22 H LIG 1 2.927 2.167 -3.053 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 3.434 0.244 -2.539 0.00 0.00 +0.224 C ATOM 24 O LIG 1 3.124 -0.941 -2.408 0.00 0.00 -0.275 OA BRANCH 23 25 ATOM 25 C LIG 1 4.836 0.757 -2.251 0.00 0.00 +0.131 C BRANCH 25 26 ATOM 26 C LIG 1 5.230 0.677 -0.792 0.00 0.00 -0.035 A ATOM 27 C LIG 1 6.555 0.363 -0.446 0.00 0.00 +0.053 A ATOM 28 C LIG 1 6.965 0.339 0.895 0.00 0.00 +0.162 A ATOM 29 C LIG 1 6.038 0.632 1.914 0.00 0.00 +0.161 A ATOM 30 C LIG 1 4.723 0.957 1.571 0.00 0.00 +0.049 A ATOM 31 C LIG 1 4.325 0.985 0.231 0.00 0.00 +0.008 A BRANCH 28 32 ATOM 32 O LIG 1 8.241 0.041 1.309 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 9.221 -0.209 0.311 0.00 0.00 +0.277 C ENDBRANCH 28 32 BRANCH 29 34 ATOM 34 O LIG 1 6.516 0.585 3.202 0.00 0.00 -0.491 OA ATOM 35 C LIG 1 5.586 0.803 4.254 0.00 0.00 +0.277 C ENDBRANCH 29 34 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 1 36 ATOM 36 C LIG 1 -1.828 0.480 -2.818 0.00 0.00 +0.037 C BRANCH 36 37 ATOM 37 C LIG 1 -3.256 -0.109 -2.692 0.00 0.00 -0.009 C ATOM 38 C LIG 1 -3.327 -1.626 -2.493 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -4.765 -2.146 -2.588 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -5.808 -1.196 -1.994 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -5.196 -0.209 -1.009 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -4.131 0.660 -1.681 0.00 0.00 +0.003 C ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 13