REMARK Name = BDB025073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.775 0.180 -0.901 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.858 -0.747 -0.374 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.252 -2.169 -0.209 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.293 -2.334 0.913 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.095 -3.132 0.099 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.865 -2.765 -0.698 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.477 -1.369 -0.307 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.128 -1.000 -0.122 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.005 -1.781 -0.209 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.014 -0.994 0.067 0.00 0.00 +0.111 A ATOM 11 N LIG 1 -0.587 0.306 0.282 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.792 0.310 0.203 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.769 1.294 0.374 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.106 0.920 0.185 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.481 -0.385 -0.162 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.563 1.368 -1.122 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.455 1.454 0.545 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.322 1.968 1.989 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.216 3.183 2.286 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.083 4.268 1.213 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.263 3.728 -0.205 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.304 2.576 -0.493 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.673 2.780 2.464 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.174 1.762 2.011 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.392 3.680 3.171 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.884 4.453 3.483 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.938 0.496 -1.773 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.978 -0.396 -1.205 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.434 -1.460 0.149 0.00 0.00 +0.079 C BRANCH 29 30 ATOM 30 C LIG 1 -3.179 -1.232 -1.167 0.00 0.00 +0.043 C BRANCH 30 31 ATOM 31 C LIG 1 -4.626 -1.652 -1.073 0.00 0.00 -0.047 A ATOM 32 C LIG 1 -5.556 -0.842 -0.405 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -6.893 -1.235 -0.306 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -7.304 -2.439 -0.874 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -8.951 -2.923 -0.753 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -6.389 -3.255 -1.536 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -5.052 -2.863 -1.634 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7