REMARK Name = BDB008238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.778 0.046 0.297 0.00 0.00 +0.128 A ATOM 2 N LIG 1 0.685 -0.675 -0.000 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.532 -0.122 0.185 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -0.701 1.161 0.675 0.00 0.00 +0.052 A ATOM 5 C LIG 1 0.433 1.923 0.968 0.00 0.00 -0.009 A ATOM 6 C LIG 1 1.692 1.345 0.775 0.00 0.00 +0.052 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.313 3.282 1.489 0.00 0.00 +0.008 A ATOM 8 C LIG 1 0.165 4.416 0.658 0.00 0.00 +0.076 A ATOM 9 C LIG 1 0.080 5.708 1.188 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -0.044 6.557 0.069 0.00 0.00 +0.143 A ATOM 11 N LIG 1 -0.038 5.891 -1.084 0.00 0.00 -0.179 NA ATOM 12 C LIG 1 0.130 5.905 2.579 0.00 0.00 +0.011 A ATOM 13 C LIG 1 0.268 4.798 3.416 0.00 0.00 +0.001 A ATOM 14 N LIG 1 0.069 4.599 -0.707 0.00 0.00 -0.266 N ATOM 15 C LIG 1 0.062 3.591 -1.741 0.00 0.00 +0.173 C ATOM 16 C LIG 1 0.359 3.516 2.879 0.00 0.00 +0.010 A ENDBRANCH 5 7 BRANCH 1 18 ATOM 17 C LIG 1 3.459 -1.710 -0.327 0.00 0.00 +0.235 C ATOM 18 N LIG 1 3.056 -0.482 0.110 0.00 0.00 -0.269 N ATOM 19 H LIG 1 3.839 0.143 0.242 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 4.670 -1.837 -0.556 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 2.467 -2.886 -0.522 0.00 0.00 +0.137 C ATOM 22 C LIG 1 1.968 -3.424 0.820 0.00 0.00 +0.034 C BRANCH 21 24 ATOM 23 C LIG 1 3.972 -4.858 -0.710 0.00 0.00 +0.101 C ATOM 24 N LIG 1 3.065 -3.942 -1.392 0.00 0.00 -0.309 NA ATOM 25 H LIG 1 3.601 -3.460 -2.119 0.00 0.00 +0.122 HD ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 1 18 BRANCH 3 26 ATOM 26 N LIG 1 -1.575 -0.980 -0.165 0.00 0.00 -0.265 N ATOM 27 H LIG 1 -1.237 -1.860 -0.532 0.00 0.00 +0.157 HD ATOM 28 C LIG 1 -2.929 -0.715 -0.167 0.00 0.00 +0.268 C ATOM 29 O LIG 1 -3.455 0.349 0.135 0.00 0.00 -0.268 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.783 -1.870 -0.594 0.00 0.00 +0.126 A ATOM 31 N LIG 1 -4.769 -1.589 -1.482 0.00 0.00 -0.249 NA ATOM 32 C LIG 1 -5.552 -2.623 -1.874 0.00 0.00 +0.131 A ATOM 33 C LIG 1 -5.392 -3.925 -1.424 0.00 0.00 +0.059 A ATOM 34 CL LIG 1 -6.425 -5.181 -1.970 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -4.374 -4.191 -0.514 0.00 0.00 +0.024 A ATOM 36 C LIG 1 -3.552 -3.148 -0.086 0.00 0.00 +0.034 A ENDBRANCH 28 30 ENDBRANCH 3 26 TORSDOF 6