REMARK Name = BDB033080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.490 -0.149 -0.371 0.00 0.00 +0.103 C ATOM 2 C LIG 1 -0.965 0.210 -0.070 0.00 0.00 +0.129 C ATOM 3 N LIG 1 -1.588 0.197 -1.375 0.00 0.00 -0.296 N ATOM 4 C LIG 1 -0.883 -0.593 -2.270 0.00 0.00 +0.217 C ATOM 5 O LIG 1 -1.233 -0.907 -3.395 0.00 0.00 -0.276 OA ATOM 6 C LIG 1 0.387 -1.054 -1.598 0.00 0.00 +0.118 C ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 1.271 1.060 -0.723 0.00 0.00 -0.185 NA ATOM 8 H LIG 1 0.926 1.639 -1.492 0.00 0.00 +0.148 HD BRANCH 7 9 ATOM 9 S LIG 1 1.966 1.962 0.509 0.00 0.00 +0.062 S ATOM 10 O LIG 1 1.217 1.733 1.724 0.00 0.00 -0.153 OA ATOM 11 O LIG 1 2.157 3.291 -0.036 0.00 0.00 -0.153 OA BRANCH 9 15 ATOM 12 C LIG 1 5.134 -1.680 2.556 0.00 0.00 +0.044 C ATOM 13 C LIG 1 4.972 -0.478 1.673 0.00 0.00 -0.048 A ATOM 14 C LIG 1 3.719 0.129 1.519 0.00 0.00 +0.035 A ATOM 15 C LIG 1 3.566 1.230 0.663 0.00 0.00 +0.147 A ATOM 16 C LIG 1 4.668 1.749 -0.018 0.00 0.00 +0.143 A ATOM 17 C LIG 1 5.910 1.132 0.116 0.00 0.00 +0.047 A ATOM 18 C LIG 1 6.061 0.021 0.949 0.00 0.00 +0.007 A BRANCH 16 19 ATOM 19 O LIG 1 4.639 2.843 -0.835 0.00 0.00 -0.505 OA ATOM 20 H LIG 1 3.800 3.338 -0.710 0.00 0.00 +0.292 HD ENDBRANCH 16 19 ENDBRANCH 9 15 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 21 ATOM 21 C LIG 1 -2.959 0.627 -1.593 0.00 0.00 +0.143 C BRANCH 21 22 ATOM 22 C LIG 1 -3.974 -0.340 -1.014 0.00 0.00 -0.018 A ATOM 23 C LIG 1 -4.732 -0.056 0.146 0.00 0.00 +0.059 A ATOM 24 C LIG 1 -5.642 -1.021 0.623 0.00 0.00 +0.013 A ATOM 25 C LIG 1 -5.806 -2.242 -0.031 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -5.066 -2.519 -1.173 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.160 -1.578 -1.661 0.00 0.00 +0.006 A BRANCH 23 28 ATOM 28 C LIG 1 -4.606 1.258 0.886 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -3.341 1.481 1.336 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -5.408 1.350 1.984 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -4.924 2.328 0.107 0.00 0.00 -0.166 F ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 7