REMARK Name = BDB039170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.650 0.815 -0.926 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.637 -0.089 -0.660 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.290 0.369 -0.329 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.248 -0.720 -0.279 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.574 -2.077 -0.498 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.582 -3.064 -0.462 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.248 -2.750 -0.186 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.932 -1.405 0.045 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.245 -0.732 0.332 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.066 0.612 0.489 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.352 0.812 0.276 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.997 -2.457 -0.830 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.902 -0.410 0.006 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.990 -1.444 -0.269 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.834 0.512 -1.022 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.868 1.739 0.862 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.428 1.601 2.282 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.266 2.819 2.678 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -3.248 3.283 1.588 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -3.317 2.331 0.391 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.942 2.016 -0.202 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -2.922 4.682 1.105 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -1.817 5.185 1.002 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.022 5.367 0.738 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -3.673 6.233 0.436 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.201 3.054 -1.349 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.188 2.088 -1.069 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.573 -1.343 0.434 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.665 -2.289 1.636 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.012 -1.992 -0.897 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.498 -2.262 -0.971 0.00 0.00 -0.040 A ATOM 32 C LIG 1 -4.011 -3.533 -0.680 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -5.385 -3.764 -0.738 0.00 0.00 +0.126 A ATOM 34 F LIG 1 -5.857 -4.984 -0.453 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -6.270 -2.752 -1.080 0.00 0.00 +0.076 A ATOM 36 C LIG 1 -5.762 -1.495 -1.371 0.00 0.00 +0.126 A ATOM 37 F LIG 1 -6.600 -0.505 -1.702 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -4.392 -1.240 -1.321 0.00 0.00 +0.042 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7