REMARK Name = BDB052089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.425 -0.390 0.279 0.00 0.00 +0.086 A ATOM 2 C LIG 1 1.458 0.944 0.664 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.143 1.465 1.026 0.00 0.00 -0.068 S ATOM 4 C LIG 1 -0.746 -0.095 0.639 0.00 0.00 +0.117 A ATOM 5 N LIG 1 0.168 -0.982 0.306 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 4.801 -2.785 -0.801 0.00 0.00 +0.120 A ATOM 7 C LIG 1 3.820 -3.282 0.057 0.00 0.00 +0.046 A ATOM 8 C LIG 1 2.718 -2.488 0.400 0.00 0.00 +0.013 A ATOM 9 C LIG 1 2.586 -1.186 -0.101 0.00 0.00 +0.002 A ATOM 10 C LIG 1 3.563 -0.700 -0.976 0.00 0.00 +0.013 A ATOM 11 C LIG 1 4.664 -1.494 -1.316 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 6.099 -4.774 -0.726 0.00 0.00 +0.277 C ATOM 13 O LIG 1 5.922 -3.450 -1.214 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 2.568 1.883 0.842 0.00 0.00 -0.009 A ATOM 15 C LIG 1 2.622 3.079 0.111 0.00 0.00 +0.009 A ATOM 16 C LIG 1 3.691 3.966 0.275 0.00 0.00 +0.013 A ATOM 17 C LIG 1 4.732 3.670 1.167 0.00 0.00 +0.055 A ATOM 18 C LIG 1 4.675 2.475 1.900 0.00 0.00 +0.013 A ATOM 19 C LIG 1 3.604 1.591 1.738 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 5.880 4.631 1.360 0.00 0.00 +0.417 C ATOM 21 F LIG 1 5.682 5.469 2.414 0.00 0.00 -0.166 F ATOM 22 F LIG 1 6.097 5.432 0.280 0.00 0.00 -0.166 F ATOM 23 F LIG 1 7.066 4.003 1.600 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 -2.214 -0.390 0.739 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 -2.891 0.449 -0.207 0.00 0.00 -0.484 OA BRANCH 25 26 ATOM 26 C LIG 1 -4.215 0.105 -0.291 0.00 0.00 +0.139 A ATOM 27 C LIG 1 -4.690 -0.649 -1.367 0.00 0.00 +0.083 A ATOM 28 CL LIG 1 -3.629 -1.231 -2.598 0.00 0.00 -0.080 Cl ATOM 29 C LIG 1 -6.051 -0.954 -1.456 0.00 0.00 +0.027 A ATOM 30 C LIG 1 -6.948 -0.498 -0.477 0.00 0.00 -0.035 A ATOM 31 C LIG 1 -6.461 0.282 0.584 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -5.101 0.587 0.673 0.00 0.00 +0.047 A BRANCH 30 33 ATOM 33 C LIG 1 -8.424 -0.805 -0.588 0.00 0.00 +0.155 C BRANCH 33 34 ATOM 34 C LIG 1 -9.228 0.295 -1.237 0.00 0.00 +0.309 C ATOM 35 O LIG 1 -8.845 1.390 -1.611 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -10.527 -0.050 -1.380 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 -10.932 0.736 -1.805 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 10