REMARK Name = BDB041053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.733 -0.403 0.551 0.00 0.00 -0.310 N ATOM 2 C LIG 1 0.764 -0.120 -0.445 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.472 -0.215 0.183 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -1.957 -0.104 -0.021 0.00 0.00 +0.173 C ATOM 5 C LIG 1 -2.259 1.290 -0.504 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -2.963 1.201 -1.712 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -3.402 2.312 -2.400 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.110 3.558 -1.844 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -2.397 3.672 -0.637 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -3.626 4.986 -2.655 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -3.104 -0.127 -2.096 0.00 0.00 -0.283 N ATOM 12 H LIG 1 -3.548 -0.457 -2.941 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -1.964 2.530 0.045 0.00 0.00 +0.010 A ATOM 14 N LIG 1 -2.493 -0.426 1.343 0.00 0.00 -0.244 N ATOM 15 C LIG 1 -1.474 -0.875 2.209 0.00 0.00 +0.254 C ATOM 16 O LIG 1 -1.571 -1.349 3.329 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 -2.502 -0.992 -1.178 0.00 0.00 +0.251 C ATOM 18 O LIG 1 -2.461 -2.207 -1.291 0.00 0.00 -0.272 OA ATOM 19 C LIG 1 -0.253 -0.665 1.490 0.00 0.00 +0.061 A ATOM 20 C LIG 1 1.081 -0.817 1.703 0.00 0.00 +0.105 A ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 -3.808 -0.950 1.480 0.00 0.00 +0.043 A ATOM 22 C LIG 1 -4.936 -0.110 1.540 0.00 0.00 -0.029 A ATOM 23 C LIG 1 -4.851 1.389 1.582 0.00 0.00 +0.045 C ATOM 24 C LIG 1 -6.216 -0.691 1.596 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -6.376 -2.075 1.642 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -5.255 -2.896 1.635 0.00 0.00 +0.043 A ATOM 27 CL LIG 1 -5.449 -4.604 1.705 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 -3.979 -2.343 1.559 0.00 0.00 +0.043 A ENDBRANCH 14 21 BRANCH 1 32 ATOM 29 C LIG 1 5.826 -0.101 0.330 0.00 0.00 +0.324 A ATOM 30 N LIG 1 5.113 0.962 -0.054 0.00 0.00 -0.158 NA ATOM 31 C LIG 1 3.775 0.845 0.027 0.00 0.00 +0.249 A ATOM 32 C LIG 1 3.141 -0.305 0.455 0.00 0.00 +0.171 A ATOM 33 C LIG 1 3.978 -1.331 0.848 0.00 0.00 +0.249 A ATOM 34 N LIG 1 5.321 -1.253 0.787 0.00 0.00 -0.158 NA BRANCH 29 36 ATOM 35 C LIG 1 7.922 -1.081 0.651 0.00 0.00 +0.280 C ATOM 36 O LIG 1 7.191 0.061 0.229 0.00 0.00 -0.466 OA ENDBRANCH 29 36 BRANCH 31 37 ATOM 37 O LIG 1 3.009 1.961 -0.246 0.00 0.00 -0.478 OA ATOM 38 C LIG 1 3.763 3.084 -0.694 0.00 0.00 +0.279 C ENDBRANCH 31 37 BRANCH 33 39 ATOM 39 O LIG 1 3.415 -2.526 1.250 0.00 0.00 -0.478 OA ATOM 40 C LIG 1 4.360 -3.504 1.673 0.00 0.00 +0.279 C ENDBRANCH 33 39 ENDBRANCH 1 32 BRANCH 2 41 ATOM 41 C LIG 1 1.147 0.101 -1.897 0.00 0.00 +0.030 C ATOM 42 C LIG 1 0.691 -1.064 -2.778 0.00 0.00 +0.014 C ATOM 43 C LIG 1 0.654 1.432 -2.455 0.00 0.00 +0.014 C ENDBRANCH 2 41 TORSDOF 6