REMARK Name = BDB005821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.031 -0.146 0.549 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.319 -0.293 0.298 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.542 -1.616 -0.048 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.741 -2.166 -0.076 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.943 -3.493 -0.448 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.201 -4.194 -0.771 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.462 -3.690 -0.730 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.663 -2.400 -0.351 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.683 -1.255 0.312 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 17 ATOM 10 C LIG 1 5.370 -1.646 1.627 0.00 0.00 +0.109 C ATOM 11 C LIG 1 5.193 -0.320 0.930 0.00 0.00 +0.213 C ATOM 12 N LIG 1 4.311 0.595 1.490 0.00 0.00 -0.296 N ATOM 13 C LIG 1 3.395 0.309 2.616 0.00 0.00 +0.093 C ATOM 14 C LIG 1 4.058 0.687 3.943 0.00 0.00 +0.030 C ATOM 15 C LIG 1 1.969 0.957 2.442 0.00 0.00 +0.093 C ATOM 16 C LIG 1 1.758 2.337 3.081 0.00 0.00 +0.030 C ATOM 17 N LIG 1 1.548 1.029 1.009 0.00 0.00 -0.295 N ATOM 18 C LIG 1 2.567 1.634 0.093 0.00 0.00 +0.127 C ATOM 19 C LIG 1 3.969 1.773 0.707 0.00 0.00 +0.127 C ATOM 20 O LIG 1 5.823 -0.083 -0.102 0.00 0.00 -0.276 OA ENDBRANCH 1 17 BRANCH 6 21 ATOM 21 C LIG 1 -0.107 -5.604 -1.182 0.00 0.00 +0.201 A ATOM 22 N LIG 1 -1.227 -6.272 -1.486 0.00 0.00 -0.270 N ATOM 23 H LIG 1 -2.168 -5.916 -1.464 0.00 0.00 +0.174 HD ATOM 24 C LIG 1 -0.859 -7.516 -1.816 0.00 0.00 +0.440 A ATOM 25 O LIG 1 -1.605 -8.422 -2.151 0.00 0.00 -0.221 OA ATOM 26 O LIG 1 0.509 -7.605 -1.714 0.00 0.00 -0.295 OA ATOM 27 N LIG 1 0.967 -6.314 -1.289 0.00 0.00 -0.053 NA ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 C LIG 1 -3.051 -1.980 -0.279 0.00 0.00 +0.022 A ATOM 29 C LIG 1 -3.833 -1.834 -1.434 0.00 0.00 +0.033 A ATOM 30 C LIG 1 -5.163 -1.442 -1.326 0.00 0.00 +0.060 A ATOM 31 CL LIG 1 -6.127 -1.232 -2.729 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 -5.686 -1.217 -0.062 0.00 0.00 +0.130 A ATOM 33 N LIG 1 -4.975 -1.364 1.080 0.00 0.00 -0.261 NA ATOM 34 C LIG 1 -3.686 -1.759 0.943 0.00 0.00 +0.120 A ENDBRANCH 8 28 BRANCH 2 35 ATOM 35 C LIG 1 -1.295 0.778 0.399 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -1.819 1.310 -0.951 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -0.747 2.050 -1.776 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -0.731 3.548 -1.488 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -2.072 4.217 -1.844 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -2.013 4.892 -3.215 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -3.254 3.233 -1.790 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.057 2.195 -0.693 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 5