REMARK Name = BDB047550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.736 0.651 0.007 0.00 0.00 +0.229 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.166 -0.387 -0.375 0.00 0.00 -0.492 OA BRANCH 2 7 ATOM 3 C LIG 1 -5.701 0.218 0.684 0.00 0.00 +0.033 C ATOM 4 C LIG 1 -4.265 -0.072 0.297 0.00 0.00 -0.040 A ATOM 5 C LIG 1 -3.419 0.962 0.726 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -2.042 0.919 0.536 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -1.492 -0.189 -0.105 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -2.332 -1.234 -0.520 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -4.184 2.030 1.439 0.00 0.00 +0.036 C ATOM 10 C LIG 1 -3.716 -1.187 -0.312 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -5.599 1.752 0.931 0.00 0.00 +0.013 C BRANCH 3 12 ATOM 12 C LIG 1 -6.806 -0.110 -0.346 0.00 0.00 +0.105 C BRANCH 12 14 ATOM 13 C LIG 1 -7.168 -2.493 0.598 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -7.083 -1.599 -0.632 0.00 0.00 +0.012 C ENDBRANCH 12 14 BRANCH 12 15 ATOM 15 C LIG 1 -8.116 0.511 0.098 0.00 0.00 +0.308 C ATOM 16 O LIG 1 -8.561 0.553 1.232 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 O LIG 1 -8.817 1.030 -0.929 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 -9.634 1.374 -0.513 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 3 12 ENDBRANCH 2 7 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 2.140 0.225 -0.410 0.00 0.00 +0.047 C BRANCH 19 20 ATOM 20 C LIG 1 3.174 1.290 -0.057 0.00 0.00 +0.062 C BRANCH 20 21 ATOM 21 C LIG 1 4.552 0.878 -0.433 0.00 0.00 +0.092 A ATOM 22 C LIG 1 5.217 1.007 -1.635 0.00 0.00 +0.231 A ATOM 23 O LIG 1 6.470 0.472 -1.474 0.00 0.00 -0.431 OA ATOM 24 C LIG 1 6.497 0.041 -0.173 0.00 0.00 +0.228 A ATOM 25 N LIG 1 5.375 0.265 0.485 0.00 0.00 -0.213 NA BRANCH 24 26 ATOM 26 C LIG 1 7.731 -0.588 0.291 0.00 0.00 +0.037 A ATOM 27 C LIG 1 7.817 -1.050 1.613 0.00 0.00 +0.013 A ATOM 28 C LIG 1 8.984 -1.656 2.086 0.00 0.00 +0.001 A ATOM 29 C LIG 1 10.081 -1.807 1.241 0.00 0.00 +0.000 A ATOM 30 C LIG 1 10.013 -1.354 -0.074 0.00 0.00 +0.001 A ATOM 31 C LIG 1 8.845 -0.748 -0.547 0.00 0.00 +0.013 A ENDBRANCH 24 26 BRANCH 22 32 ATOM 32 C LIG 1 4.866 1.567 -2.952 0.00 0.00 +0.452 C ATOM 33 F LIG 1 5.103 0.694 -3.964 0.00 0.00 -0.163 F ATOM 34 F LIG 1 5.570 2.695 -3.229 0.00 0.00 -0.163 F ATOM 35 F LIG 1 3.551 1.904 -3.030 0.00 0.00 -0.163 F ENDBRANCH 22 32 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 11