REMARK Name = BDB044180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.117 -1.805 -0.209 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.590 -0.304 0.701 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.080 0.386 0.149 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.067 -1.582 0.750 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.477 -2.436 1.532 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.711 0.115 1.530 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -4.051 -0.603 1.173 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 -5.138 -0.013 1.893 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -5.024 -0.258 2.828 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.410 -0.632 -0.324 0.00 0.00 +0.033 C BRANCH 10 11 ATOM 11 C LIG 1 -5.617 -1.535 -0.645 0.00 0.00 +0.005 C BRANCH 11 13 ATOM 12 C LIG 1 -6.519 -3.665 -1.628 0.00 0.00 +0.007 C ATOM 13 C LIG 1 -5.247 -2.913 -1.230 0.00 0.00 -0.017 C ATOM 14 C LIG 1 -4.426 -3.767 -0.266 0.00 0.00 +0.007 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 -2.766 1.651 1.719 0.00 0.00 +0.028 C BRANCH 15 16 ATOM 16 C LIG 1 -3.328 2.529 0.584 0.00 0.00 -0.009 C ATOM 17 C LIG 1 -2.474 2.485 -0.695 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -2.705 3.669 -1.640 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -4.048 4.344 -1.411 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -4.178 4.862 0.021 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -3.465 3.986 1.056 0.00 0.00 +0.003 C ENDBRANCH 15 16 ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 1.296 -1.220 0.433 0.00 0.00 -0.302 N ATOM 23 H LIG 1 1.801 -1.769 1.123 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 1.555 0.133 0.376 0.00 0.00 +0.234 C ATOM 25 O LIG 1 0.861 0.894 -0.299 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 2.599 0.636 1.398 0.00 0.00 +0.166 C BRANCH 26 27 ATOM 27 N LIG 1 3.580 -0.376 1.799 0.00 0.00 -0.269 N ATOM 28 H LIG 1 3.853 -0.384 2.774 0.00 0.00 +0.153 HD ATOM 29 C LIG 1 4.585 -0.843 1.002 0.00 0.00 +0.401 C ATOM 30 O LIG 1 5.575 -1.371 1.483 0.00 0.00 -0.226 OA BRANCH 29 31 ATOM 31 O LIG 1 4.341 -0.639 -0.309 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 5.287 -1.093 -1.311 0.00 0.00 +0.107 C ATOM 33 C LIG 1 5.514 -2.607 -1.234 0.00 0.00 +0.055 C ATOM 34 C LIG 1 4.620 -0.761 -2.655 0.00 0.00 +0.055 C ATOM 35 C LIG 1 6.605 -0.316 -1.212 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C LIG 1 3.218 1.978 0.966 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 3.909 2.687 2.109 0.00 0.00 -0.045 A ATOM 38 C LIG 1 3.171 3.495 2.986 0.00 0.00 +0.004 A ATOM 39 C LIG 1 3.797 4.134 4.056 0.00 0.00 +0.000 A ATOM 40 C LIG 1 5.165 3.969 4.263 0.00 0.00 +0.000 A ATOM 41 C LIG 1 5.907 3.163 3.401 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.283 2.525 2.328 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 43 ATOM 43 C LIG 1 0.267 -3.301 -0.500 0.00 0.00 +0.088 C BRANCH 43 44 ATOM 44 C LIG 1 1.009 -3.582 -1.763 0.00 0.00 +0.061 A ATOM 45 N LIG 1 2.196 -4.275 -1.745 0.00 0.00 -0.241 NA ATOM 46 C LIG 1 2.555 -4.396 -3.002 0.00 0.00 +0.196 A ATOM 47 N LIG 1 1.653 -3.805 -3.839 0.00 0.00 -0.351 N ATOM 48 H LIG 1 1.706 -3.780 -4.847 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 0.655 -3.284 -3.064 0.00 0.00 +0.107 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18