REMARK Name = BDB060504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.727 0.496 1.218 0.00 0.00 -0.312 N ATOM 2 C LIG 1 -0.930 1.013 0.235 0.00 0.00 +0.167 A ATOM 3 C LIG 1 0.287 0.368 0.387 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.314 0.712 -0.516 0.00 0.00 +0.151 A ATOM 5 N LIG 1 1.043 1.655 -1.454 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.194 2.190 -1.479 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 -0.458 3.370 -2.691 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 0.246 -0.505 1.455 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 -1.250 1.942 -0.679 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 -0.983 -0.413 1.920 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 2.567 0.100 -0.457 0.00 0.00 -0.323 N ATOM 12 H LIG 1 2.692 -0.370 0.439 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 3.679 0.923 -0.889 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 4.968 0.173 -0.647 0.00 0.00 -0.029 A ATOM 15 C LIG 1 5.317 -0.912 -1.468 0.00 0.00 +0.025 A ATOM 16 C LIG 1 6.500 -1.613 -1.238 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 6.919 -2.939 -2.253 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 7.345 -1.250 -0.192 0.00 0.00 +0.020 A ATOM 19 C LIG 1 7.004 -0.180 0.634 0.00 0.00 +0.002 A ATOM 20 C LIG 1 5.820 0.527 0.410 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -3.091 0.885 1.494 0.00 0.00 +0.159 C BRANCH 21 23 ATOM 22 C LIG 1 -4.304 -1.135 0.494 0.00 0.00 +0.176 C ATOM 23 C LIG 1 -4.103 0.379 0.469 0.00 0.00 +0.169 C ATOM 24 O LIG 1 -5.403 0.957 0.740 0.00 0.00 -0.370 OA ATOM 25 C LIG 1 -6.400 -0.083 0.632 0.00 0.00 +0.194 C ATOM 26 C LIG 1 -5.719 -1.261 -0.043 0.00 0.00 +0.171 C BRANCH 22 27 ATOM 27 O LIG 1 -3.360 -1.828 -0.303 0.00 0.00 -0.387 OA ATOM 28 H LIG 1 -3.748 -1.891 -1.200 0.00 0.00 +0.210 HD ENDBRANCH 22 27 BRANCH 26 29 ATOM 29 O LIG 1 -5.693 -1.116 -1.471 0.00 0.00 -0.387 OA ATOM 30 H LIG 1 -5.723 -0.163 -1.683 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 7