REMARK Name = BDB025108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.637 -0.820 -0.471 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.755 -0.106 0.359 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.284 1.018 1.159 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.261 2.324 0.354 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.582 1.140 2.508 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.097 1.344 2.318 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.524 0.331 1.369 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.131 0.082 1.396 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.177 0.654 2.199 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.975 0.118 1.848 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -0.789 -0.829 0.854 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.554 -0.838 0.532 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.315 -1.528 -0.408 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.694 -1.268 -0.442 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.328 -0.361 0.424 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.382 -1.824 -1.127 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.834 -1.653 0.252 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.127 -1.265 -1.208 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.903 -2.348 -1.974 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.713 -3.247 -1.036 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.824 -3.970 -0.021 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.595 -3.161 0.406 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.803 -1.699 -3.000 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.009 -1.536 -2.924 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.118 -1.269 -4.077 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.802 -0.878 -4.661 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.836 -0.959 -1.309 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.894 -0.274 -0.483 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.296 0.501 2.450 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 -3.204 1.253 1.499 0.00 0.00 -0.037 A ATOM 31 C LIG 1 -2.763 2.425 0.864 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -3.587 3.121 -0.026 0.00 0.00 +0.127 A ATOM 33 C LIG 1 -4.881 2.658 -0.263 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -5.338 1.502 0.374 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.508 0.806 1.253 0.00 0.00 +0.004 A BRANCH 32 36 ATOM 36 O LIG 1 -3.024 4.241 -0.572 0.00 0.00 -0.434 OA BRANCH 36 37 ATOM 37 C LIG 1 -3.645 4.748 -1.740 0.00 0.00 +0.541 C ATOM 38 F LIG 1 -2.820 5.691 -2.263 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -4.792 5.385 -1.397 0.00 0.00 -0.166 F ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 8