REMARK Name = BDB010593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.469 0.357 -0.050 0.00 0.00 -0.308 N ATOM 2 C LIG 1 0.564 1.690 0.283 0.00 0.00 +0.115 A ATOM 3 C LIG 1 1.331 1.688 1.440 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.647 2.786 2.146 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 1.137 3.904 1.611 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.396 4.021 0.494 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 1.740 0.435 1.778 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 0.102 2.905 -0.209 0.00 0.00 +0.101 A ATOM 9 C LIG 1 1.240 -0.349 0.855 0.00 0.00 +0.201 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 1.391 -1.699 0.754 0.00 0.00 -0.293 N ATOM 11 C LIG 1 2.786 -2.110 0.448 0.00 0.00 +0.105 C ATOM 12 C LIG 1 2.988 -3.589 0.803 0.00 0.00 +0.139 C ATOM 13 C LIG 1 4.322 -3.904 0.148 0.00 0.00 +0.033 C ATOM 14 C LIG 1 4.309 -3.084 -1.148 0.00 0.00 +0.004 C ATOM 15 O LIG 1 2.974 -3.816 2.209 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 2.041 -2.933 2.872 0.00 0.00 +0.179 C ATOM 17 C LIG 1 3.133 -2.102 -1.033 0.00 0.00 +0.025 C ATOM 18 C LIG 1 0.891 -2.438 1.964 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 1.442 5.149 2.352 0.00 0.00 +0.220 A ATOM 20 N LIG 1 2.185 5.082 3.470 0.00 0.00 -0.269 N ATOM 21 H LIG 1 2.582 4.258 3.889 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 2.306 6.333 3.932 0.00 0.00 +0.440 A ATOM 23 O LIG 1 2.916 6.671 4.933 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 1.628 7.176 3.087 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 1.071 6.352 2.055 0.00 0.00 -0.051 NA ENDBRANCH 5 19 BRANCH 8 26 ATOM 26 C LIG 1 -0.662 3.097 -1.432 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -2.037 3.373 -1.377 0.00 0.00 +0.030 A ATOM 28 C LIG 1 -2.767 3.553 -2.552 0.00 0.00 +0.042 A ATOM 29 CL LIG 1 -4.459 3.855 -2.465 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -2.141 3.481 -3.794 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -0.771 3.235 -3.863 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -0.036 3.049 -2.689 0.00 0.00 +0.010 A ENDBRANCH 8 26 BRANCH 1 33 ATOM 33 C LIG 1 -0.290 -0.252 -1.127 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 -3.868 -3.363 0.289 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -4.241 -2.042 -0.391 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -3.665 -1.960 -1.808 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -2.142 -1.810 -1.843 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -1.564 -0.990 -0.672 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -2.627 -0.052 -0.094 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -3.824 -0.830 0.462 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 5