REMARK Name = BDB005281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.363 0.579 -0.054 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.330 -0.278 0.362 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.825 0.367 0.043 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.292 0.229 0.184 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.723 1.544 -0.389 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.635 2.345 -0.814 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.652 3.459 -1.314 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.466 1.550 -0.525 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.874 1.672 -0.632 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.013 2.069 -0.102 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.213 3.259 0.632 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.100 4.067 1.246 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.526 3.729 0.833 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.627 3.019 0.356 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.424 1.835 -0.336 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.776 0.948 -0.927 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.133 1.362 -0.566 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.908 -0.993 -0.481 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.781 -1.333 -1.852 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.001 -0.511 -2.844 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.410 -2.500 -2.334 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.163 -3.313 -1.491 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.915 -4.729 -2.111 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -4.310 -2.982 -0.152 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.691 -1.835 0.345 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.468 0.195 1.278 0.00 0.00 +0.230 A ATOM 27 C LIG 1 2.792 0.328 0.081 0.00 0.00 +0.097 A ATOM 28 C LIG 1 3.604 0.268 -1.028 0.00 0.00 +0.131 A ATOM 29 N LIG 1 4.934 0.036 -0.979 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.484 -0.106 0.231 0.00 0.00 +0.218 A ATOM 31 N LIG 1 4.794 -0.045 1.374 0.00 0.00 -0.179 NA BRANCH 26 33 ATOM 32 C LIG 1 3.530 0.377 3.618 0.00 0.00 +0.279 C ATOM 33 O LIG 1 2.727 0.280 2.445 0.00 0.00 -0.479 OA ENDBRANCH 26 33 BRANCH 30 34 ATOM 34 N LIG 1 6.844 -0.335 0.368 0.00 0.00 -0.311 N ATOM 35 H LIG 1 6.968 -0.701 1.306 0.00 0.00 +0.149 HD BRANCH 34 36 ATOM 36 C LIG 1 7.469 -1.118 -0.686 0.00 0.00 +0.132 C BRANCH 36 37 ATOM 37 C LIG 1 7.859 -0.269 -1.902 0.00 0.00 +0.174 C BRANCH 37 38 ATOM 38 O LIG 1 8.854 -0.939 -2.679 0.00 0.00 -0.393 OA ATOM 39 H LIG 1 9.697 -0.839 -2.206 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 1 27 BRANCH 2 40 ATOM 40 C LIG 1 0.497 -1.587 0.988 0.00 0.00 +0.083 C ATOM 41 C LIG 1 -0.265 -1.716 2.306 0.00 0.00 +0.030 C ATOM 42 C LIG 1 0.192 -2.737 0.031 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 9