REMARK Name = BDB054705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.300 0.418 -0.843 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.205 0.286 -0.929 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.151 0.901 -1.738 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.934 1.895 -2.823 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -3.461 0.514 -1.495 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -3.532 -0.373 -0.523 0.00 0.00 +0.109 A ATOM 7 S LIG 1 -2.008 -0.795 0.147 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 -4.800 -0.967 -0.046 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -4.888 -1.840 1.050 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -6.120 -2.370 1.456 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -7.300 -2.046 0.774 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -7.224 -1.167 -0.313 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -5.992 -0.640 -0.716 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 -8.629 -2.599 1.227 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -9.529 -2.731 0.213 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -9.227 -1.807 2.159 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -8.527 -3.833 1.796 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 1.061 0.080 -2.493 0.00 0.00 -0.116 S BRANCH 18 24 ATOM 19 C LIG 1 6.218 1.059 -2.037 0.00 0.00 +0.047 C ATOM 20 C LIG 1 5.069 0.130 -1.774 0.00 0.00 -0.008 A ATOM 21 C LIG 1 5.244 -1.056 -1.051 0.00 0.00 +0.124 A ATOM 22 C LIG 1 4.184 -1.940 -0.853 0.00 0.00 +0.047 A ATOM 23 C LIG 1 2.910 -1.607 -1.312 0.00 0.00 +0.018 A ATOM 24 C LIG 1 2.698 -0.394 -1.972 0.00 0.00 +0.009 A ATOM 25 C LIG 1 3.781 0.458 -2.221 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 6.482 -1.385 -0.564 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 6.612 -0.982 0.797 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 6.335 -2.078 1.825 0.00 0.00 +0.343 C ATOM 29 O LIG 1 6.091 -3.248 1.574 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 6.399 -1.624 3.104 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 6.590 -0.671 3.186 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 0.754 1.794 -0.308 0.00 0.00 +0.059 C BRANCH 32 33 ATOM 33 C LIG 1 0.395 2.019 1.147 0.00 0.00 +0.007 A ATOM 34 C LIG 1 1.133 1.479 2.212 0.00 0.00 +0.047 A ATOM 35 CL LIG 1 2.568 0.550 1.951 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 0.733 1.688 3.537 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -0.407 2.440 3.820 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -1.144 2.989 2.775 0.00 0.00 +0.039 A ATOM 39 C LIG 1 -0.740 2.777 1.460 0.00 0.00 +0.128 A ATOM 40 F LIG 1 -1.468 3.324 0.476 0.00 0.00 -0.205 F ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11