REMARK Name = BDB045843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.355 0.165 0.132 0.00 0.00 -0.271 N ATOM 2 C LIG 1 -3.334 1.081 -0.268 0.00 0.00 +0.224 C ATOM 3 O LIG 1 -4.484 0.750 -0.576 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -2.688 -1.222 0.084 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.379 -1.993 -1.071 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.577 -3.396 -0.961 0.00 0.00 +0.028 A ATOM 7 C LIG 1 -3.167 -3.955 0.191 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -3.523 -3.159 1.273 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -3.263 -1.797 1.229 0.00 0.00 +0.024 A BRANCH 6 10 ATOM 10 C LIG 1 -2.120 -4.317 -1.997 0.00 0.00 +0.202 A ATOM 11 N LIG 1 -2.833 -5.379 -2.414 0.00 0.00 -0.056 NA ATOM 12 O LIG 1 -2.003 -5.981 -3.359 0.00 0.00 -0.341 OA ATOM 13 C LIG 1 -0.871 -5.237 -3.400 0.00 0.00 +0.343 A ATOM 14 N LIG 1 -0.873 -4.216 -2.582 0.00 0.00 -0.194 NA ENDBRANCH 6 10 BRANCH 5 15 ATOM 15 C LIG 1 -1.802 -1.344 -2.329 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -2.600 -0.318 -3.107 0.00 0.00 +0.009 C ATOM 17 C LIG 1 -2.358 -1.663 -3.704 0.00 0.00 +0.009 C ENDBRANCH 5 15 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 C LIG 1 -1.214 0.525 0.994 0.00 0.00 +0.114 C BRANCH 18 19 ATOM 19 C LIG 1 0.131 0.472 0.264 0.00 0.00 +0.024 C BRANCH 19 20 ATOM 20 C LIG 1 0.842 -0.873 0.458 0.00 0.00 +0.037 C BRANCH 20 23 ATOM 21 C LIG 1 4.416 -0.295 -0.732 0.00 0.00 +0.122 A ATOM 22 C LIG 1 3.237 -0.198 0.007 0.00 0.00 +0.049 A ATOM 23 C LIG 1 2.118 -0.966 -0.342 0.00 0.00 -0.044 A ATOM 24 C LIG 1 2.200 -1.816 -1.454 0.00 0.00 +0.004 A ATOM 25 C LIG 1 3.369 -1.876 -2.215 0.00 0.00 +0.004 A ATOM 26 C LIG 1 4.475 -1.103 -1.863 0.00 0.00 +0.046 A BRANCH 21 27 ATOM 27 O LIG 1 5.468 0.505 -0.394 0.00 0.00 -0.475 OA BRANCH 27 29 ATOM 28 C LIG 1 5.988 -0.940 1.604 0.00 0.00 +0.067 C ATOM 29 C LIG 1 6.497 -0.100 0.423 0.00 0.00 +0.200 C ATOM 30 C LIG 1 7.463 -0.918 -0.443 0.00 0.00 +0.067 C BRANCH 29 31 ATOM 31 C LIG 1 7.262 1.095 1.012 0.00 0.00 +0.348 C ATOM 32 O LIG 1 8.464 1.308 0.942 0.00 0.00 -0.247 OA BRANCH 31 33 ATOM 33 O LIG 1 6.476 1.966 1.687 0.00 0.00 -0.478 OA ATOM 34 H LIG 1 7.094 2.674 1.962 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 21 27 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 2 35 ATOM 35 C LIG 1 -2.925 2.547 -0.366 0.00 0.00 +0.131 C BRANCH 35 36 ATOM 36 C LIG 1 -3.293 3.385 0.838 0.00 0.00 -0.039 A ATOM 37 C LIG 1 -4.577 3.333 1.395 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -4.911 4.130 2.493 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -3.971 5.010 3.049 0.00 0.00 +0.055 A ATOM 40 C LIG 1 -2.691 5.074 2.483 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -2.358 4.276 1.385 0.00 0.00 +0.004 A BRANCH 39 42 ATOM 42 C LIG 1 -4.343 5.858 4.240 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -5.497 6.556 4.050 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.536 5.115 5.365 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.398 6.784 4.565 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 14