REMARK Name = BDB047684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.475 0.867 0.968 0.00 0.00 +0.041 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.905 1.409 0.967 0.00 0.00 +0.229 C BRANCH 2 3 ATOM 3 O LIG 1 -2.838 0.355 1.212 0.00 0.00 -0.492 OA BRANCH 3 12 ATOM 4 C LIG 1 -4.921 -0.492 0.503 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -5.701 -0.927 -0.577 0.00 0.00 +0.174 A ATOM 6 C LIG 1 -5.286 -0.967 -1.895 0.00 0.00 +0.054 A ATOM 7 C LIG 1 -6.411 -1.472 -2.602 0.00 0.00 +0.193 A ATOM 8 N LIG 1 -7.438 -1.711 -1.767 0.00 0.00 -0.073 NA ATOM 9 C LIG 1 -3.983 -0.549 -2.205 0.00 0.00 +0.017 A ATOM 10 C LIG 1 -3.162 -0.099 -1.161 0.00 0.00 +0.047 A ATOM 11 O LIG 1 -6.985 -1.374 -0.505 0.00 0.00 -0.354 OA ATOM 12 C LIG 1 -3.623 -0.051 0.162 0.00 0.00 +0.127 A BRANCH 7 13 ATOM 13 C LIG 1 -6.519 -1.710 -4.066 0.00 0.00 +0.438 C ATOM 14 F LIG 1 -6.813 -0.566 -4.743 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -7.471 -2.620 -4.402 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -5.349 -2.170 -4.593 0.00 0.00 -0.164 F ENDBRANCH 7 13 BRANCH 4 17 ATOM 17 C LIG 1 -5.436 -0.468 1.919 0.00 0.00 +0.042 C BRANCH 17 19 ATOM 18 C LIG 1 -7.084 1.465 1.679 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -5.857 0.924 2.400 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 4 17 ENDBRANCH 3 12 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -0.101 0.232 2.312 0.00 0.00 +0.007 C BRANCH 20 21 ATOM 21 C LIG 1 1.359 -0.219 2.374 0.00 0.00 +0.041 C BRANCH 21 22 ATOM 22 C LIG 1 1.661 -1.425 1.484 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 O LIG 1 3.020 -1.835 1.640 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 3.979 -1.249 0.858 0.00 0.00 +0.121 A ATOM 25 C LIG 1 3.776 -0.217 -0.063 0.00 0.00 +0.055 A ATOM 26 C LIG 1 4.870 0.290 -0.800 0.00 0.00 +0.003 A ATOM 27 C LIG 1 4.997 1.307 -1.785 0.00 0.00 +0.028 A ATOM 28 C LIG 1 6.319 1.365 -2.162 0.00 0.00 +0.087 A ATOM 29 N LIG 1 7.005 0.427 -1.432 0.00 0.00 -0.336 N ATOM 30 C LIG 1 6.142 -0.250 -0.593 0.00 0.00 +0.050 A ATOM 31 C LIG 1 6.364 -1.278 0.333 0.00 0.00 +0.030 A ATOM 32 C LIG 1 5.263 -1.763 1.047 0.00 0.00 +0.048 A BRANCH 29 33 ATOM 33 C LIG 1 8.421 0.135 -1.599 0.00 0.00 +0.242 C BRANCH 33 34 ATOM 34 C LIG 1 9.297 0.799 -0.565 0.00 0.00 +0.325 C ATOM 35 O LIG 1 8.965 1.691 0.199 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 O LIG 1 10.571 0.323 -0.578 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 10.750 -0.382 -1.230 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 14