REMARK Name = BDB044678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.414 -0.880 -0.669 0.00 0.00 -0.354 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.129 -0.637 0.567 0.00 0.00 +0.075 C ATOM 3 C LIG 1 -4.623 -0.313 0.222 0.00 0.00 +0.058 C ATOM 4 C LIG 1 -5.652 -0.891 1.254 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -7.094 -0.394 0.913 0.00 0.00 +0.010 C ATOM 6 C LIG 1 -7.276 0.025 -0.542 0.00 0.00 +0.007 C ATOM 7 C LIG 1 -6.316 1.158 -0.995 0.00 0.00 +0.021 C ATOM 8 C LIG 1 -5.429 -0.480 2.733 0.00 0.00 +0.014 C ATOM 9 C LIG 1 -5.572 -2.445 1.102 0.00 0.00 +0.121 C ATOM 10 C LIG 1 -4.152 -2.992 0.856 0.00 0.00 +0.034 C ATOM 11 C LIG 1 -4.974 1.130 -0.196 0.00 0.00 +0.124 C ATOM 12 C LIG 1 -3.035 -2.030 1.268 0.00 0.00 +0.038 C ATOM 13 C LIG 1 -2.406 0.386 1.459 0.00 0.00 +0.042 C BRANCH 7 14 ATOM 14 C LIG 1 -6.990 2.564 -1.076 0.00 0.00 -0.012 C ATOM 15 C LIG 1 -8.188 2.583 -2.038 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -6.002 3.645 -1.543 0.00 0.00 +0.007 C ENDBRANCH 7 14 BRANCH 9 17 ATOM 17 O LIG 1 -6.162 -3.106 2.220 0.00 0.00 -0.391 OA ATOM 18 H LIG 1 -5.516 -3.113 2.947 0.00 0.00 +0.210 HD ENDBRANCH 9 17 BRANCH 11 19 ATOM 19 O LIG 1 -4.983 1.995 0.931 0.00 0.00 -0.391 OA ATOM 20 H LIG 1 -5.883 2.037 1.292 0.00 0.00 +0.210 HD ENDBRANCH 11 19 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -1.869 0.206 -1.406 0.00 0.00 +0.217 C BRANCH 21 22 ATOM 22 C LIG 1 -0.404 0.095 -1.392 0.00 0.00 -0.053 C ATOM 23 C LIG 1 0.793 0.004 -1.371 0.00 0.00 -0.012 C BRANCH 23 24 ATOM 24 C LIG 1 2.327 -0.117 -1.346 0.00 0.00 -0.012 C ATOM 25 C LIG 1 3.524 -0.216 -1.328 0.00 0.00 -0.053 C BRANCH 25 26 ATOM 26 C LIG 1 4.982 -0.353 -1.309 0.00 0.00 +0.213 C BRANCH 26 27 ATOM 27 O LIG 1 5.473 -0.422 -2.643 0.00 0.00 -0.376 OA ATOM 28 H LIG 1 4.962 -1.119 -3.086 0.00 0.00 +0.211 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 5.604 0.852 -0.676 0.00 0.00 +0.013 C ATOM 30 C LIG 1 6.213 0.938 0.520 0.00 0.00 -0.028 C BRANCH 30 31 ATOM 31 C LIG 1 6.370 -0.152 1.543 0.00 0.00 +0.027 C BRANCH 31 32 ATOM 32 C LIG 1 7.826 -0.597 1.718 0.00 0.00 +0.004 C BRANCH 32 33 ATOM 33 C LIG 1 8.371 -1.348 0.497 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 9.817 -1.821 0.687 0.00 0.00 +0.000 C BRANCH 34 35 ATOM 35 C LIG 1 10.874 -0.909 0.055 0.00 0.00 -0.000 C BRANCH 35 36 ATOM 36 C LIG 1 10.936 0.492 0.660 0.00 0.00 -0.003 C ATOM 37 C LIG 1 12.102 1.290 0.096 0.00 0.00 +0.004 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 23 24 ENDBRANCH 21 22 BRANCH 21 39 ATOM 38 C LIG 1 -3.122 -0.788 -3.400 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -2.346 0.151 -2.839 0.00 0.00 +0.009 C ENDBRANCH 21 39 ENDBRANCH 1 21 TORSDOF 17