REMARK Name = BDB058524 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.995 -0.128 0.212 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -1.419 1.195 0.203 0.00 0.00 +0.027 A ATOM 3 S LIG 1 -0.089 2.278 0.337 0.00 0.00 -0.091 S ATOM 4 C LIG 1 1.048 1.007 0.418 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.429 -0.223 0.343 0.00 0.00 +0.021 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -3.651 -3.468 -0.081 0.00 0.00 -0.034 A ATOM 7 C LIG 1 -2.778 -3.341 1.009 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -1.914 -2.246 1.102 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -1.908 -1.263 0.106 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -2.765 -1.397 -0.992 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -3.629 -2.490 -1.085 0.00 0.00 +0.005 A BRANCH 6 12 ATOM 12 C LIG 1 -4.564 -4.661 -0.194 0.00 0.00 +0.113 C BRANCH 12 13 ATOM 13 N LIG 1 -3.917 -5.756 -0.907 0.00 0.00 -0.326 NA ATOM 14 H LIG 1 -3.632 -5.421 -1.827 0.00 0.00 +0.119 HD ATOM 15 H LIG 1 -3.050 -5.991 -0.426 0.00 0.00 +0.119 HD ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 2 16 ATOM 16 C LIG 1 -2.773 1.762 0.135 0.00 0.00 -0.011 A ATOM 17 C LIG 1 -3.146 2.613 -0.913 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -4.441 3.135 -0.978 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -5.391 2.817 0.004 0.00 0.00 -0.034 A ATOM 20 C LIG 1 -5.017 1.966 1.052 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -3.721 1.444 1.116 0.00 0.00 +0.009 A BRANCH 19 22 ATOM 22 C LIG 1 -6.788 3.376 -0.075 0.00 0.00 +0.113 C BRANCH 22 23 ATOM 23 N LIG 1 -6.788 4.830 0.033 0.00 0.00 -0.326 NA ATOM 24 H LIG 1 -7.749 5.159 0.101 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 -6.330 5.093 0.904 0.00 0.00 +0.119 HD ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 2 16 BRANCH 4 26 ATOM 26 C LIG 1 2.514 1.300 0.554 0.00 0.00 +0.123 C BRANCH 26 27 ATOM 27 N LIG 1 3.213 0.901 -0.669 0.00 0.00 -0.311 NA ATOM 28 H LIG 1 2.755 1.367 -1.454 0.00 0.00 +0.122 HD BRANCH 27 29 ATOM 29 C LIG 1 4.628 1.279 -0.662 0.00 0.00 +0.084 C BRANCH 29 30 ATOM 30 C LIG 1 5.505 0.481 0.324 0.00 0.00 +0.005 C ATOM 31 C LIG 1 5.472 -1.039 0.067 0.00 0.00 +0.020 C ATOM 32 C LIG 1 6.615 -1.483 -0.840 0.00 0.00 +0.081 C ATOM 33 N LIG 1 7.941 -1.179 -0.297 0.00 0.00 -0.316 NA ATOM 34 H LIG 1 8.329 -2.005 0.158 0.00 0.00 +0.122 HD ATOM 35 C LIG 1 7.961 -0.061 0.646 0.00 0.00 +0.081 C ATOM 36 C LIG 1 6.950 1.019 0.278 0.00 0.00 +0.020 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 10