REMARK Name = BDB005905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.876 -1.528 -0.953 0.00 0.00 +0.235 A ATOM 2 N LIG 1 -0.455 -0.215 -0.814 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -1.587 0.561 -0.573 0.00 0.00 +0.097 A ATOM 4 C LIG 1 -2.630 -0.367 -0.573 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.946 0.031 -0.349 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -4.127 1.381 -0.134 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -3.136 2.307 -0.137 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.851 1.923 -0.363 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.178 -1.630 -0.818 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.476 1.911 0.118 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -5.636 3.227 0.314 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -4.915 3.929 0.307 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.943 3.433 0.518 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.477 4.508 0.734 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -7.588 2.221 0.446 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -6.578 1.239 0.179 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.878 2.998 -0.358 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.293 3.453 0.830 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.650 4.475 0.789 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.402 5.023 2.230 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.973 5.028 -0.440 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.418 4.632 -1.610 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.501 3.639 -1.539 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 2 24 ATOM 24 C LIG 1 0.919 0.267 -0.993 0.00 0.00 +0.091 C ATOM 25 C LIG 1 1.419 -0.003 -2.421 0.00 0.00 +0.031 C BRANCH 24 26 ATOM 26 C LIG 1 1.930 -0.180 0.107 0.00 0.00 +0.012 C ATOM 27 C LIG 1 1.352 -0.036 1.529 0.00 0.00 +0.006 C ATOM 28 C LIG 1 2.358 -0.433 2.607 0.00 0.00 +0.003 C ATOM 29 C LIG 1 3.654 0.373 2.493 0.00 0.00 -0.014 C ATOM 30 C LIG 1 4.659 -0.065 3.557 0.00 0.00 +0.007 C ATOM 31 C LIG 1 4.251 0.226 1.091 0.00 0.00 +0.003 C ATOM 32 C LIG 1 3.250 0.615 0.004 0.00 0.00 +0.006 C ENDBRANCH 24 26 ENDBRANCH 2 24 BRANCH 1 33 ATOM 33 N LIG 1 -0.009 -2.543 -1.204 0.00 0.00 -0.194 N BRANCH 33 34 ATOM 34 O LIG 1 0.691 -3.131 -0.121 0.00 0.00 -0.267 OA BRANCH 34 36 ATOM 35 C LIG 1 0.588 -4.500 1.830 0.00 0.00 +0.037 C ATOM 36 C LIG 1 -0.226 -3.716 0.818 0.00 0.00 +0.190 C ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 C LIG 1 -0.417 -3.526 -2.207 0.00 0.00 +0.311 C BRANCH 37 38 ATOM 38 O LIG 1 -0.357 -2.937 -3.509 0.00 0.00 -0.361 OA ATOM 39 C LIG 1 -0.845 -3.827 -4.500 0.00 0.00 +0.196 C ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 9