REMARK Name = BDB056029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.092 -2.134 0.761 0.00 0.00 +0.094 A ATOM 2 N LIG 1 -0.178 -1.405 0.102 0.00 0.00 -0.172 NA ATOM 3 N LIG 1 1.005 -1.938 0.446 0.00 0.00 -0.263 N ATOM 4 H LIG 1 1.833 -1.541 0.018 0.00 0.00 +0.190 HD ATOM 5 C LIG 1 0.907 -2.975 1.331 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -0.445 -3.137 1.536 0.00 0.00 +0.073 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.301 -1.289 0.360 0.00 0.00 +0.053 A ATOM 8 C LIG 1 -4.850 -2.382 1.122 0.00 0.00 +0.063 A ATOM 9 CL LIG 1 -5.977 -3.427 1.926 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -3.485 -2.666 1.258 0.00 0.00 +0.032 A ATOM 11 C LIG 1 -2.529 -1.859 0.633 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -2.980 -0.770 -0.128 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -4.347 -0.486 -0.264 0.00 0.00 +0.025 A BRANCH 7 17 ATOM 14 N LIG 1 -8.727 -0.188 -0.262 0.00 0.00 -0.251 N ATOM 15 H LIG 1 -9.121 -0.941 0.276 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -7.362 -0.059 -0.411 0.00 0.00 +0.309 C ATOM 17 N LIG 1 -6.696 -1.064 0.267 0.00 0.00 -0.268 N ATOM 18 H LIG 1 -7.263 -1.732 0.773 0.00 0.00 +0.156 HD ATOM 19 O LIG 1 -6.822 0.830 -1.058 0.00 0.00 -0.252 OA BRANCH 14 24 ATOM 20 C LIG 1 -11.357 3.357 -2.627 0.00 0.00 +0.089 C ATOM 21 C LIG 1 -10.783 2.234 -1.867 0.00 0.00 +0.136 A ATOM 22 O LIG 1 -11.664 1.403 -1.253 0.00 0.00 -0.358 OA ATOM 23 N LIG 1 -10.970 0.409 -0.588 0.00 0.00 -0.063 NA ATOM 24 C LIG 1 -9.672 0.652 -0.809 0.00 0.00 +0.169 A ATOM 25 C LIG 1 -9.505 1.799 -1.615 0.00 0.00 +0.091 A ENDBRANCH 14 24 ENDBRANCH 7 17 ENDBRANCH 1 11 BRANCH 5 26 ATOM 26 N LIG 1 1.929 -3.735 1.866 0.00 0.00 -0.267 N ATOM 27 H LIG 1 1.666 -4.587 2.350 0.00 0.00 +0.157 HD ATOM 28 C LIG 1 3.292 -3.601 1.722 0.00 0.00 +0.249 C ATOM 29 O LIG 1 4.042 -4.525 2.030 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 3.893 -2.345 1.244 0.00 0.00 +0.037 A ATOM 31 C LIG 1 4.719 -2.374 0.122 0.00 0.00 +0.015 A ATOM 32 C LIG 1 5.291 -1.186 -0.349 0.00 0.00 +0.024 A ATOM 33 C LIG 1 5.069 0.042 0.293 0.00 0.00 +0.030 A ATOM 34 C LIG 1 4.253 0.030 1.440 0.00 0.00 +0.024 A ATOM 35 C LIG 1 3.675 -1.148 1.923 0.00 0.00 +0.015 A BRANCH 33 36 ATOM 36 N LIG 1 5.612 1.252 -0.150 0.00 0.00 -0.327 N ATOM 37 C LIG 1 6.430 1.957 0.872 0.00 0.00 +0.120 C ATOM 38 C LIG 1 7.361 3.018 0.238 0.00 0.00 +0.103 C ATOM 39 N LIG 1 8.261 2.520 -0.825 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 9.569 2.139 -0.296 0.00 0.00 +0.105 C ATOM 41 C LIG 1 7.651 1.391 -1.566 0.00 0.00 +0.103 C ATOM 42 C LIG 1 6.108 1.399 -1.535 0.00 0.00 +0.120 C ENDBRANCH 33 36 ENDBRANCH 28 30 ENDBRANCH 5 26 TORSDOF 6