REMARK Name = BDB010591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.645 -0.054 0.043 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -0.950 1.243 0.403 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -1.768 1.095 1.513 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -2.282 2.114 2.220 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -1.915 3.310 1.739 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -1.137 3.565 0.671 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -2.000 -0.213 1.802 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -0.643 2.525 -0.037 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -1.337 -0.894 0.897 0.00 0.00 +0.201 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -1.288 -2.255 0.769 0.00 0.00 -0.291 N ATOM 11 C LIG 1 -2.456 -2.955 0.175 0.00 0.00 +0.061 C ATOM 12 C LIG 1 -3.256 -2.128 -0.884 0.00 0.00 +0.028 C ATOM 13 C LIG 1 -3.268 -3.382 -1.777 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -2.013 -3.859 -1.022 0.00 0.00 +0.028 C ATOM 15 C LIG 1 -3.303 -3.658 1.247 0.00 0.00 +0.185 C ATOM 16 O LIG 1 -2.561 -4.678 1.942 0.00 0.00 -0.376 OA ATOM 17 C LIG 1 -1.161 -4.393 2.055 0.00 0.00 +0.179 C ATOM 18 C LIG 1 -0.853 -2.896 2.052 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 -2.442 4.475 2.485 0.00 0.00 +0.220 A ATOM 20 N LIG 1 -3.227 4.269 3.555 0.00 0.00 -0.269 N ATOM 21 H LIG 1 -3.520 3.384 3.935 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -3.558 5.475 4.033 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -4.265 5.692 5.004 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -2.966 6.432 3.246 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -2.237 5.728 2.233 0.00 0.00 -0.051 NA ENDBRANCH 5 19 BRANCH 8 26 ATOM 26 C LIG 1 0.166 2.864 -1.199 0.00 0.00 +0.004 A ATOM 27 C LIG 1 1.470 3.357 -1.038 0.00 0.00 +0.030 A ATOM 28 C LIG 1 2.244 3.685 -2.150 0.00 0.00 +0.042 A ATOM 29 CL LIG 1 3.853 4.255 -1.930 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 1.729 3.547 -3.436 0.00 0.00 +0.020 A ATOM 31 C LIG 1 0.426 3.085 -3.612 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -0.351 2.751 -2.500 0.00 0.00 +0.010 A ENDBRANCH 8 26 BRANCH 1 33 ATOM 33 C LIG 1 0.220 -0.481 -1.044 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 4.763 0.455 0.588 0.00 0.00 +0.007 C ATOM 35 C LIG 1 4.564 -0.675 -0.428 0.00 0.00 -0.014 C ATOM 36 C LIG 1 4.029 -0.147 -1.771 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.548 -0.446 -2.023 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.722 -0.347 -0.738 0.00 0.00 +0.009 C ATOM 39 C LIG 1 2.202 -1.386 0.291 0.00 0.00 +0.005 C ATOM 40 C LIG 1 3.672 -1.786 0.133 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 5