REMARK Name = BDB010315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.552 -2.010 -0.507 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.304 -1.430 -0.735 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.381 -1.707 -1.909 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -1.593 -1.093 -1.954 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.689 -0.436 -0.824 0.00 0.00 +0.201 A ATOM 6 N LIG 1 0.080 -2.498 -2.893 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 1.290 -3.003 -2.599 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.541 -0.568 -0.067 0.00 0.00 -0.307 N ATOM 9 N LIG 1 2.024 -2.807 -1.487 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -2.757 0.295 -0.391 0.00 0.00 -0.298 N ATOM 11 C LIG 1 -3.984 -0.528 -0.158 0.00 0.00 +0.079 C ATOM 12 C LIG 1 -5.280 0.279 -0.369 0.00 0.00 +0.010 C ATOM 13 C LIG 1 -6.543 -0.568 -0.112 0.00 0.00 +0.005 C ATOM 14 C LIG 1 -6.334 -1.708 0.882 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -5.282 -1.360 1.919 0.00 0.00 +0.002 C ATOM 16 C LIG 1 -5.343 0.915 -1.767 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -3.974 1.329 -2.295 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -3.919 -1.098 1.278 0.00 0.00 +0.023 C ATOM 19 C LIG 1 -2.977 1.535 -1.166 0.00 0.00 +0.108 C ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 2.294 -1.841 0.648 0.00 0.00 -0.324 N ATOM 21 H LIG 1 2.013 -1.089 1.255 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 4.199 -2.440 2.006 0.00 0.00 +0.028 C ATOM 23 C LIG 1 3.742 -2.053 0.596 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 4.457 -0.767 0.173 0.00 0.00 +0.009 C ATOM 25 C LIG 1 5.995 -0.845 -0.054 0.00 0.00 +0.005 C ATOM 26 C LIG 1 5.805 0.188 -1.183 0.00 0.00 +0.001 C ATOM 27 C LIG 1 4.366 -0.347 -1.323 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 1.871 -3.885 -3.671 0.00 0.00 +0.375 C ATOM 29 O LIG 1 2.959 -4.435 -3.640 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 1.012 -3.999 -4.725 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 0.194 -3.475 -4.548 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 -0.299 0.062 1.220 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 0.723 1.216 1.162 0.00 0.00 +0.009 C ATOM 34 C LIG 1 1.266 1.531 2.558 0.00 0.00 +0.005 C ATOM 35 C LIG 1 2.403 2.557 2.505 0.00 0.00 +0.003 C ATOM 36 C LIG 1 2.209 3.666 1.456 0.00 0.00 -0.014 C ATOM 37 C LIG 1 3.129 3.471 0.247 0.00 0.00 +0.007 C ATOM 38 C LIG 1 0.743 3.788 1.032 0.00 0.00 +0.003 C ATOM 39 C LIG 1 0.135 2.482 0.512 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 8