REMARK Name = BDB007694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.172 0.439 -1.875 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -0.805 0.008 -2.744 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.809 -0.940 -3.095 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.186 1.564 -1.390 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.553 -0.928 -0.899 0.00 0.00 +0.121 A ATOM 6 C LIG 1 2.514 -0.052 -1.226 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.239 -0.541 -1.538 0.00 0.00 +0.040 A ATOM 8 C LIG 1 0.996 -1.918 -1.493 0.00 0.00 +0.013 A ATOM 9 C LIG 1 2.032 -2.794 -1.165 0.00 0.00 +0.004 A ATOM 10 C LIG 1 3.308 -2.301 -0.874 0.00 0.00 +0.046 A BRANCH 5 11 ATOM 11 O LIG 1 4.747 -0.319 -0.630 0.00 0.00 -0.491 OA BRANCH 11 12 ATOM 12 C LIG 1 5.846 -1.160 -0.273 0.00 0.00 +0.244 C BRANCH 12 13 ATOM 13 C LIG 1 7.087 -0.291 -0.003 0.00 0.00 +0.122 C BRANCH 13 14 ATOM 14 N LIG 1 6.973 0.452 1.262 0.00 0.00 -0.305 NA ATOM 15 H LIG 1 6.858 -0.216 2.029 0.00 0.00 +0.123 HD BRANCH 14 16 ATOM 16 C LIG 1 8.179 1.247 1.542 0.00 0.00 +0.177 C BRANCH 16 20 ATOM 17 N LIG 1 10.587 0.862 1.764 0.00 0.00 -0.328 N ATOM 18 H LIG 1 11.372 0.332 2.121 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 10.742 1.821 1.486 0.00 0.00 +0.145 HD ATOM 20 C LIG 1 9.340 0.359 2.001 0.00 0.00 +0.224 C ATOM 21 O LIG 1 9.197 -0.731 2.547 0.00 0.00 -0.275 OA ENDBRANCH 16 20 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 C LIG 1 -1.968 0.817 -3.065 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 -3.205 0.440 -2.237 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 -3.508 -0.953 -2.433 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -4.063 -1.188 -1.659 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -3.040 0.714 -0.726 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -4.206 0.218 0.051 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -5.398 1.067 -0.170 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -6.561 0.740 0.745 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -6.361 0.045 1.949 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -7.449 -0.220 2.792 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -8.726 0.227 2.453 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.925 0.934 1.270 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.989 -0.468 2.300 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -7.849 1.193 0.421 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -3.880 0.218 1.491 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 12