REMARK Name = BDB052366 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.574 -0.008 1.157 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -2.269 0.450 0.922 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -1.188 -0.437 0.886 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -1.413 -1.798 1.088 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -2.708 -2.264 1.331 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -3.781 -1.375 1.370 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -4.737 0.954 1.173 0.00 0.00 +0.147 C BRANCH 7 9 ATOM 8 C LIG 1 -7.017 0.558 0.366 0.00 0.00 +0.403 C ATOM 9 N LIG 1 -5.679 0.751 0.078 0.00 0.00 -0.252 N ATOM 10 O LIG 1 -7.481 0.553 1.501 0.00 0.00 -0.226 OA BRANCH 8 12 ATOM 11 C LIG 1 -9.149 0.128 -0.502 0.00 0.00 +0.282 C ATOM 12 O LIG 1 -7.771 0.396 -0.755 0.00 0.00 -0.454 OA ENDBRANCH 8 12 BRANCH 9 13 ATOM 13 C LIG 1 -5.177 0.705 -1.296 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 -4.940 -0.726 -1.790 0.00 0.00 +0.322 C ATOM 15 O LIG 1 -5.576 -1.709 -1.435 0.00 0.00 -0.249 OA BRANCH 14 16 ATOM 16 O LIG 1 -3.968 -0.812 -2.733 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 -3.506 0.024 -2.926 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 18 ATOM 18 O LIG 1 0.021 0.152 0.636 0.00 0.00 -0.486 OA BRANCH 18 19 ATOM 19 C LIG 1 1.176 -0.693 0.675 0.00 0.00 +0.287 C BRANCH 19 20 ATOM 20 C LIG 1 2.429 0.085 0.462 0.00 0.00 +0.117 A ATOM 21 N LIG 1 3.641 -0.550 0.270 0.00 0.00 -0.211 NA ATOM 22 C LIG 1 4.506 0.437 0.126 0.00 0.00 +0.227 A ATOM 23 O LIG 1 3.945 1.685 0.207 0.00 0.00 -0.443 OA ATOM 24 C LIG 1 2.624 1.446 0.426 0.00 0.00 +0.224 A BRANCH 22 25 ATOM 25 C LIG 1 5.948 0.373 -0.102 0.00 0.00 +0.037 A ATOM 26 C LIG 1 6.733 1.527 -0.233 0.00 0.00 +0.014 A ATOM 27 C LIG 1 8.112 1.435 -0.452 0.00 0.00 +0.013 A ATOM 28 C LIG 1 8.740 0.184 -0.538 0.00 0.00 +0.055 A ATOM 29 C LIG 1 7.957 -0.972 -0.415 0.00 0.00 +0.013 A ATOM 30 C LIG 1 6.579 -0.876 -0.198 0.00 0.00 +0.014 A BRANCH 28 31 ATOM 31 C LIG 1 10.224 0.078 -0.792 0.00 0.00 +0.417 C ATOM 32 F LIG 1 10.804 -0.959 -0.126 0.00 0.00 -0.166 F ATOM 33 F LIG 1 10.511 -0.118 -2.109 0.00 0.00 -0.166 F ATOM 34 F LIG 1 10.915 1.190 -0.420 0.00 0.00 -0.166 F ENDBRANCH 28 31 ENDBRANCH 22 25 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 3 18 TORSDOF 11