REMARK Name = BDB052097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.503 0.278 -0.865 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.637 -0.968 -0.264 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.139 -1.812 -0.377 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.572 -0.457 -1.157 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.235 0.563 -1.356 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.541 3.269 -1.201 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -3.245 3.611 -0.817 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.260 2.621 -0.714 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.557 1.279 -0.982 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.855 0.945 -1.385 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -4.838 1.935 -1.486 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -5.337 5.506 -1.082 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.594 4.131 -1.339 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.760 -1.600 0.435 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -3.347 -0.966 1.539 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -4.427 -1.553 2.206 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -4.937 -2.790 1.788 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -4.354 -3.420 0.678 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.275 -2.832 0.011 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -6.117 -3.414 2.493 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -6.199 -3.070 3.808 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -6.094 -4.776 2.466 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -7.304 -3.049 1.935 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 2.010 -0.497 -1.584 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 2.806 -0.445 -0.399 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 4.166 -0.491 -0.555 0.00 0.00 +0.122 A ATOM 27 C LIG 1 4.878 -0.490 0.657 0.00 0.00 +0.057 A ATOM 28 C LIG 1 6.282 -0.535 0.629 0.00 0.00 +0.024 A ATOM 29 C LIG 1 6.916 -0.580 -0.602 0.00 0.00 +0.136 A ATOM 30 O LIG 1 8.262 -0.622 -0.437 0.00 0.00 -0.448 OA ATOM 31 C LIG 1 8.525 -0.602 0.911 0.00 0.00 +0.212 A ATOM 32 C LIG 1 6.249 -0.581 -1.823 0.00 0.00 +0.050 A ATOM 33 C LIG 1 7.321 -0.551 1.599 0.00 0.00 +0.065 A ATOM 34 C LIG 1 4.848 -0.534 -1.775 0.00 0.00 +0.049 A BRANCH 31 35 ATOM 35 C LIG 1 9.916 -0.642 1.313 0.00 0.00 +0.373 C ATOM 36 O LIG 1 10.877 -0.769 0.567 0.00 0.00 -0.242 OA BRANCH 35 37 ATOM 37 O LIG 1 10.087 -0.517 2.657 0.00 0.00 -0.475 OA ATOM 38 H LIG 1 9.269 -0.380 3.163 0.00 0.00 +0.296 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 9