REMARK Name = BDB020252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.669 -0.331 -1.222 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -1.072 -0.437 -2.571 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.098 -1.124 -2.870 0.00 0.00 +0.233 C ATOM 4 O LIG 1 0.665 -0.977 -3.960 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.675 0.385 -3.629 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -3.174 0.631 -3.428 0.00 0.00 +0.130 C ATOM 7 N LIG 1 -3.494 1.145 -2.096 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -4.774 1.623 -1.858 0.00 0.00 +0.408 C ATOM 9 O LIG 1 -5.638 1.687 -2.724 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -2.489 0.963 -1.049 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 -2.937 -2.346 -1.773 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 -2.563 -1.552 -0.912 0.00 0.00 +0.235 C ATOM 13 N LIG 1 -2.916 -1.693 0.411 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -2.728 -0.960 1.082 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.856 -2.722 0.801 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -4.028 -2.659 2.282 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -5.157 -1.567 2.973 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -4.769 -2.071 4.560 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -3.797 -3.046 4.569 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -3.365 -3.384 3.253 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 0.695 -2.096 -1.818 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 2.167 -1.966 -1.781 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 2.493 -1.855 -2.747 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 2.677 -0.871 -0.948 0.00 0.00 +0.054 C ATOM 25 C LIG 1 4.168 -1.152 -0.696 0.00 0.00 +0.019 C ATOM 26 C LIG 1 4.839 -0.046 0.124 0.00 0.00 +0.010 C ATOM 27 C LIG 1 4.644 1.366 -0.480 0.00 0.00 -0.015 C ATOM 28 C LIG 1 5.223 2.443 0.456 0.00 0.00 +0.091 C ATOM 29 N LIG 1 6.649 2.408 0.127 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 6.693 2.404 -1.337 0.00 0.00 +0.085 C ATOM 31 C LIG 1 5.498 1.546 -1.756 0.00 0.00 +0.023 C ATOM 32 C LIG 1 3.148 1.612 -0.729 0.00 0.00 +0.010 C ATOM 33 C LIG 1 2.496 0.518 -1.575 0.00 0.00 +0.019 C BRANCH 29 34 ATOM 34 C LIG 1 7.404 3.529 0.693 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 C LIG 1 7.492 3.492 2.205 0.00 0.00 -0.033 A ATOM 36 C LIG 1 7.128 4.612 2.966 0.00 0.00 +0.005 A ATOM 37 C LIG 1 7.233 4.588 4.358 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.705 3.446 5.004 0.00 0.00 +0.000 A ATOM 39 C LIG 1 8.073 2.328 4.258 0.00 0.00 +0.000 A ATOM 40 C LIG 1 7.971 2.351 2.867 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 41 ATOM 41 C LIG 1 0.319 -3.531 -2.239 0.00 0.00 +0.031 C BRANCH 41 42 ATOM 42 C LIG 1 0.734 -4.638 -1.241 0.00 0.00 -0.009 C ATOM 43 C LIG 1 0.331 -6.028 -1.780 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.021 -6.484 -1.243 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -1.014 -6.607 0.282 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -0.017 -5.668 0.961 0.00 0.00 +0.000 C ATOM 47 C LIG 1 0.163 -4.379 0.168 0.00 0.00 +0.003 C ENDBRANCH 41 42 ENDBRANCH 21 41 ENDBRANCH 3 21 BRANCH 8 48 ATOM 48 O LIG 1 -4.947 2.008 -0.533 0.00 0.00 -0.411 OA BRANCH 48 49 ATOM 49 C LIG 1 -6.242 2.424 -0.175 0.00 0.00 +0.141 A ATOM 50 C LIG 1 -6.444 3.763 0.221 0.00 0.00 +0.025 A ATOM 51 C LIG 1 -7.739 4.140 0.647 0.00 0.00 -0.014 A ATOM 52 C LIG 1 -7.977 5.466 1.046 0.00 0.00 +0.008 A ATOM 53 C LIG 1 -6.953 6.414 1.030 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -5.677 6.050 0.613 0.00 0.00 +0.001 A ATOM 55 C LIG 1 -8.768 3.181 0.670 0.00 0.00 +0.009 A ATOM 56 C LIG 1 -8.533 1.859 0.289 0.00 0.00 +0.004 A ATOM 57 C LIG 1 -5.424 4.738 0.212 0.00 0.00 +0.012 A ATOM 58 C LIG 1 -7.263 1.472 -0.126 0.00 0.00 +0.047 A ENDBRANCH 48 49 ENDBRANCH 8 48 TORSDOF 12