REMARK Name = BDB054872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.331 3.918 -0.919 0.00 0.00 +0.094 A ATOM 2 N LIG 1 -1.798 5.064 -1.442 0.00 0.00 -0.172 NA ATOM 3 N LIG 1 -0.853 5.451 -2.308 0.00 0.00 -0.263 N ATOM 4 H LIG 1 -1.006 6.309 -2.824 0.00 0.00 +0.190 HD ATOM 5 C LIG 1 0.234 4.621 -2.365 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -0.065 3.601 -1.492 0.00 0.00 +0.073 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -3.560 1.717 2.026 0.00 0.00 -0.030 A ATOM 8 C LIG 1 -4.156 2.765 1.313 0.00 0.00 +0.006 A ATOM 9 C LIG 1 -3.426 3.480 0.359 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -2.087 3.162 0.087 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -1.497 2.107 0.799 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -2.226 1.390 1.755 0.00 0.00 +0.006 A BRANCH 7 13 ATOM 13 C LIG 1 -4.358 0.934 3.036 0.00 0.00 +0.142 C BRANCH 13 16 ATOM 14 O LIG 1 -7.153 0.969 2.426 0.00 0.00 -0.226 OA ATOM 15 C LIG 1 -6.437 0.040 2.085 0.00 0.00 +0.401 C ATOM 16 N LIG 1 -5.122 -0.103 2.393 0.00 0.00 -0.277 N ATOM 17 H LIG 1 -4.644 -0.855 1.919 0.00 0.00 +0.152 HD BRANCH 15 18 ATOM 18 O LIG 1 -6.827 -1.012 1.329 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 -8.198 -0.953 0.931 0.00 0.00 +0.269 C BRANCH 19 20 ATOM 20 C LIG 1 -8.485 -2.163 0.079 0.00 0.00 -0.010 A ATOM 21 C LIG 1 -8.339 -2.102 -1.315 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -8.589 -3.227 -2.102 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.977 -4.425 -1.504 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.112 -4.501 -0.118 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.863 -3.376 0.670 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 13 16 ENDBRANCH 7 13 ENDBRANCH 1 10 BRANCH 5 26 ATOM 26 N LIG 1 1.290 4.898 -3.210 0.00 0.00 -0.267 N ATOM 27 H LIG 1 1.170 5.611 -3.922 0.00 0.00 +0.157 HD ATOM 28 C LIG 1 2.467 4.199 -3.362 0.00 0.00 +0.249 C ATOM 29 O LIG 1 3.157 4.376 -4.365 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 2.964 3.278 -2.322 0.00 0.00 +0.037 A ATOM 31 C LIG 1 3.151 3.718 -1.009 0.00 0.00 +0.016 A ATOM 32 C LIG 1 3.641 2.830 -0.050 0.00 0.00 +0.046 A ATOM 33 C LIG 1 3.967 1.514 -0.395 0.00 0.00 +0.121 A ATOM 34 C LIG 1 3.809 1.091 -1.717 0.00 0.00 +0.046 A ATOM 35 C LIG 1 3.316 1.975 -2.683 0.00 0.00 +0.016 A BRANCH 33 36 ATOM 36 O LIG 1 4.428 0.752 0.642 0.00 0.00 -0.492 OA BRANCH 36 37 ATOM 37 C LIG 1 4.813 -0.593 0.341 0.00 0.00 +0.230 C BRANCH 37 38 ATOM 38 C LIG 1 5.308 -1.234 1.635 0.00 0.00 +0.056 C BRANCH 38 39 ATOM 39 C LIG 1 5.646 -2.718 1.474 0.00 0.00 +0.087 C BRANCH 39 40 ATOM 40 N LIG 1 6.659 -2.979 0.450 0.00 0.00 -0.302 NA ATOM 41 C LIG 1 6.867 -4.414 0.240 0.00 0.00 +0.084 C ATOM 42 C LIG 1 8.152 -4.453 -0.571 0.00 0.00 +0.017 C ATOM 43 C LIG 1 8.916 -3.200 -0.158 0.00 0.00 +0.017 C ATOM 44 C LIG 1 7.986 -2.458 0.792 0.00 0.00 +0.084 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 28 30 ENDBRANCH 5 26 TORSDOF 13