REMARK Name = BDB051237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.398 -0.010 -0.070 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -0.991 -0.044 -0.137 0.00 0.00 +0.034 A ATOM 3 C LIG 1 -1.764 -0.694 0.858 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -3.178 -0.654 0.788 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -3.846 -0.031 -0.269 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -3.091 0.550 -1.282 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -1.093 -1.424 2.028 0.00 0.00 -0.007 C ATOM 8 C LIG 1 -1.758 -2.787 2.333 0.00 0.00 +0.016 C ATOM 9 C LIG 1 -1.187 -0.542 3.290 0.00 0.00 +0.016 C ATOM 10 C LIG 1 0.377 -1.722 1.679 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -1.692 0.540 -1.209 0.00 0.00 +0.024 A ATOM 12 C LIG 1 1.071 -0.492 1.133 0.00 0.00 +0.106 C ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 -5.347 -0.027 -0.293 0.00 0.00 +0.117 C ATOM 14 N LIG 1 -5.983 -0.900 0.438 0.00 0.00 -0.084 NA BRANCH 13 15 ATOM 15 C LIG 1 -6.031 0.980 -1.147 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.743 0.560 -2.274 0.00 0.00 +0.010 A ATOM 17 C LIG 1 -7.365 1.507 -3.087 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -7.274 2.865 -2.770 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.566 3.279 -1.640 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -5.942 2.337 -0.823 0.00 0.00 +0.010 A ENDBRANCH 13 15 BRANCH 14 21 ATOM 21 O LIG 1 -7.376 -0.752 0.349 0.00 0.00 -0.393 OA BRANCH 21 22 ATOM 22 C LIG 1 -7.994 -1.709 1.208 0.00 0.00 +0.266 C BRANCH 22 23 ATOM 23 C LIG 1 -9.479 -1.579 1.071 0.00 0.00 +0.029 C ATOM 24 C LIG 1 -10.394 -1.988 2.198 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -10.232 -0.533 1.851 0.00 0.00 +0.007 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 5 13 BRANCH 1 26 ATOM 26 C LIG 1 1.237 0.754 -1.009 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 C LIG 1 1.658 -0.102 -2.213 0.00 0.00 +0.248 C BRANCH 27 28 ATOM 28 O LIG 1 2.631 -1.092 -1.860 0.00 0.00 -0.490 OA BRANCH 28 32 ATOM 29 C LIG 1 6.730 -0.317 -1.626 0.00 0.00 -0.044 A ATOM 30 C LIG 1 5.868 0.729 -1.978 0.00 0.00 +0.007 A ATOM 31 C LIG 1 4.487 0.518 -2.072 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.950 -0.743 -1.815 0.00 0.00 +0.121 A ATOM 33 C LIG 1 4.810 -1.787 -1.467 0.00 0.00 +0.046 A ATOM 34 C LIG 1 6.188 -1.581 -1.373 0.00 0.00 +0.007 A BRANCH 29 35 ATOM 35 C LIG 1 8.216 -0.080 -1.514 0.00 0.00 +0.078 C BRANCH 35 36 ATOM 36 C LIG 1 8.640 0.688 -0.254 0.00 0.00 +0.230 C BRANCH 36 37 ATOM 37 C LIG 1 8.499 -0.234 0.961 0.00 0.00 +0.334 C ATOM 38 O LIG 1 9.328 -1.021 1.392 0.00 0.00 -0.248 OA BRANCH 37 39 ATOM 39 O LIG 1 7.312 -0.098 1.589 0.00 0.00 -0.479 OA ATOM 40 H LIG 1 7.352 -0.751 2.318 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 41 ATOM 41 O LIG 1 9.989 1.123 -0.475 0.00 0.00 -0.365 OA BRANCH 41 43 ATOM 42 C LIG 1 11.857 2.463 0.159 0.00 0.00 +0.034 C ATOM 43 C LIG 1 10.448 2.037 0.520 0.00 0.00 +0.157 C ENDBRANCH 41 43 ENDBRANCH 36 41 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 15