REMARK Name = BDB048645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.693 0.448 -0.139 0.00 0.00 -0.021 A ATOM 2 C LIG 1 4.246 0.302 0.031 0.00 0.00 +0.011 A ATOM 3 C LIG 1 3.658 -0.172 -1.153 0.00 0.00 +0.024 A ATOM 4 C LIG 1 2.265 -0.401 -1.279 0.00 0.00 +0.061 A ATOM 5 C LIG 1 1.425 -0.153 -0.196 0.00 0.00 +0.124 A ATOM 6 C LIG 1 1.964 0.313 0.992 0.00 0.00 +0.066 A ATOM 7 S LIG 1 4.817 -0.432 -2.397 0.00 0.00 -0.096 S ATOM 8 C LIG 1 3.339 0.535 1.102 0.00 0.00 +0.053 A ATOM 9 CL LIG 1 3.959 1.108 2.593 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 6.095 0.077 -1.409 0.00 0.00 +0.050 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 6.686 0.932 0.888 0.00 0.00 +0.156 C BRANCH 11 13 ATOM 12 O LIG 1 6.040 3.261 0.428 0.00 0.00 -0.251 OA ATOM 13 C LIG 1 6.652 2.431 1.079 0.00 0.00 +0.309 C BRANCH 13 14 ATOM 14 O LIG 1 7.446 2.825 2.098 0.00 0.00 -0.480 OA ATOM 15 H LIG 1 7.328 3.799 2.122 0.00 0.00 +0.295 HD ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 5 16 ATOM 16 O LIG 1 0.068 -0.328 -0.174 0.00 0.00 -0.486 OA BRANCH 16 17 ATOM 17 C LIG 1 -0.555 -0.795 -1.378 0.00 0.00 +0.287 C BRANCH 17 18 ATOM 18 C LIG 1 -2.034 -0.929 -1.216 0.00 0.00 +0.121 A ATOM 19 N LIG 1 -2.769 -1.467 -2.197 0.00 0.00 -0.079 NA ATOM 20 O LIG 1 -4.075 -1.444 -1.743 0.00 0.00 -0.354 OA ATOM 21 C LIG 1 -4.126 -0.892 -0.495 0.00 0.00 +0.168 A ATOM 22 C LIG 1 -2.847 -0.548 -0.122 0.00 0.00 +0.079 A BRANCH 21 23 ATOM 23 C LIG 1 -5.444 -0.795 0.125 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -5.590 -0.223 1.399 0.00 0.00 +0.013 A ATOM 25 C LIG 1 -6.849 -0.126 2.004 0.00 0.00 +0.021 A ATOM 26 C LIG 1 -7.976 -0.600 1.339 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -9.522 -0.481 2.082 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -7.855 -1.171 0.076 0.00 0.00 +0.021 A ATOM 29 C LIG 1 -6.596 -1.267 -0.527 0.00 0.00 +0.013 A ENDBRANCH 21 23 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 7