REMARK Name = BDB054304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.809 0.468 1.402 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -1.237 0.369 0.134 0.00 0.00 +0.023 A ATOM 3 C LIG 1 0.148 0.233 -0.013 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.985 0.201 1.108 0.00 0.00 -0.046 A ATOM 5 C LIG 1 0.413 0.303 2.380 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.971 0.440 2.523 0.00 0.00 +0.023 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -5.429 0.859 1.300 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -5.361 1.368 2.167 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 -4.222 0.512 0.707 0.00 0.00 +0.308 C ATOM 10 N LIG 1 -3.192 0.619 1.633 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -3.475 0.658 2.599 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 -4.085 0.163 -0.458 0.00 0.00 -0.252 OA BRANCH 7 16 ATOM 13 C LIG 1 -9.372 0.664 -0.244 0.00 0.00 -0.045 A ATOM 14 C LIG 1 -8.315 0.084 -0.957 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -7.002 0.136 -0.471 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.719 0.773 0.736 0.00 0.00 +0.035 A ATOM 17 C LIG 1 -7.772 1.347 1.456 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -9.084 1.296 0.971 0.00 0.00 +0.006 A BRANCH 13 20 ATOM 19 C LIG 1 -11.314 -0.819 -0.866 0.00 0.00 +0.012 C ATOM 20 C LIG 1 -10.801 0.619 -0.756 0.00 0.00 +0.013 C ATOM 21 C LIG 1 -10.944 1.352 -2.092 0.00 0.00 +0.012 C ENDBRANCH 13 20 ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 4 22 ATOM 22 C LIG 1 2.475 0.034 0.941 0.00 0.00 +0.054 C BRANCH 22 23 ATOM 23 C LIG 1 2.870 -1.437 0.761 0.00 0.00 +0.107 C BRANCH 23 24 ATOM 24 N LIG 1 4.318 -1.601 0.691 0.00 0.00 -0.328 N ATOM 25 H LIG 1 4.830 -1.401 1.543 0.00 0.00 +0.147 HD BRANCH 24 26 ATOM 26 C LIG 1 4.972 -1.226 -0.475 0.00 0.00 +0.134 A ATOM 27 C LIG 1 6.349 -0.964 -0.515 0.00 0.00 +0.098 A ATOM 28 C LIG 1 6.880 -0.621 -1.748 0.00 0.00 +0.234 A ATOM 29 O LIG 1 8.217 -0.402 -1.640 0.00 0.00 -0.435 OA ATOM 30 C LIG 1 8.568 -0.594 -0.332 0.00 0.00 +0.157 A ATOM 31 N LIG 1 6.226 -0.508 -2.910 0.00 0.00 -0.200 NA ATOM 32 C LIG 1 4.926 -0.775 -2.763 0.00 0.00 +0.227 A ATOM 33 C LIG 1 7.443 -0.945 0.393 0.00 0.00 +0.099 A ATOM 34 CL LIG 1 7.331 -1.317 2.052 0.00 0.00 -0.079 Cl ATOM 35 N LIG 1 4.278 -1.115 -1.634 0.00 0.00 -0.220 NA BRANCH 30 36 ATOM 36 C LIG 1 9.984 -0.384 -0.038 0.00 0.00 +0.019 A ATOM 37 C LIG 1 10.958 -0.646 -1.015 0.00 0.00 +0.011 A ATOM 38 C LIG 1 12.316 -0.454 -0.747 0.00 0.00 +0.001 A ATOM 39 C LIG 1 12.721 0.007 0.502 0.00 0.00 +0.000 A ATOM 40 C LIG 1 11.768 0.279 1.481 0.00 0.00 +0.001 A ATOM 41 C LIG 1 10.409 0.086 1.212 0.00 0.00 +0.011 A ENDBRANCH 30 36 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 8