REMARK Name = BDB054613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.569 1.456 0.895 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -2.458 0.763 0.051 0.00 0.00 +0.141 A ATOM 3 C LIG 1 -3.827 1.054 0.110 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -4.321 2.013 1.001 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -3.434 2.713 1.816 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.066 2.435 1.764 0.00 0.00 +0.015 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.395 0.047 1.316 0.00 0.00 +0.069 C ATOM 8 C LIG 1 -0.119 1.211 0.891 0.00 0.00 +0.016 C BRANCH 7 11 ATOM 9 N LIG 1 2.658 0.461 0.517 0.00 0.00 -0.186 N ATOM 10 H LIG 1 2.282 1.082 -0.192 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 1.837 -0.291 1.356 0.00 0.00 +0.256 C ATOM 12 O LIG 1 2.239 -1.216 2.044 0.00 0.00 -0.269 OA BRANCH 9 13 ATOM 13 S LIG 1 4.315 0.429 0.540 0.00 0.00 +0.045 S ATOM 14 O LIG 1 4.758 0.682 1.891 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 4.702 1.307 -0.546 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 4.696 -1.257 0.059 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 C LIG 1 6.166 -1.453 -0.309 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 7.101 -1.407 0.904 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 9.237 -0.841 -0.374 0.00 0.00 +0.004 C ATOM 20 C LIG 1 8.540 -1.809 0.570 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 2 21 ATOM 21 O LIG 1 -1.889 -0.170 -0.797 0.00 0.00 -0.436 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.725 -0.967 -1.547 0.00 0.00 +0.239 A ATOM 23 C LIG 1 -2.939 -2.289 -1.173 0.00 0.00 +0.103 A ATOM 24 CL LIG 1 -2.256 -2.969 0.253 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 -3.741 -3.080 -1.993 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -4.282 -2.539 -3.167 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -3.995 -1.211 -3.459 0.00 0.00 +0.127 A ATOM 28 N LIG 1 -3.224 -0.416 -2.682 0.00 0.00 -0.219 NA BRANCH 26 29 ATOM 29 C LIG 1 -5.162 -3.328 -4.088 0.00 0.00 +0.419 C ATOM 30 F LIG 1 -6.467 -2.953 -4.000 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -5.137 -4.666 -3.839 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -4.816 -3.183 -5.395 0.00 0.00 -0.166 F ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 33 ATOM 33 O LIG 1 -5.671 2.211 0.938 0.00 0.00 -0.490 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.333 2.742 2.093 0.00 0.00 +0.256 C BRANCH 34 35 ATOM 35 C LIG 1 -6.844 4.148 1.790 0.00 0.00 +0.196 C BRANCH 35 36 ATOM 36 O LIG 1 -5.762 5.054 1.586 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 -5.287 4.735 0.796 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 14