REMARK Name = BDB044195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.419 0.165 1.627 0.00 0.00 +0.156 C ATOM 2 C LIG 1 0.200 0.598 3.071 0.00 0.00 +0.038 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 -1.935 -0.339 1.137 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.817 -1.142 1.747 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -0.843 0.414 0.780 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -0.860 1.233 -0.139 0.00 0.00 -0.274 OA BRANCH 3 7 ATOM 7 C LIG 1 -3.192 -0.313 0.384 0.00 0.00 +0.102 C BRANCH 7 8 ATOM 8 C LIG 1 -3.062 -1.201 -0.878 0.00 0.00 +0.028 C BRANCH 8 9 ATOM 9 C LIG 1 -3.708 -0.592 -2.143 0.00 0.00 -0.009 C ATOM 10 C LIG 1 -5.225 -0.386 -2.003 0.00 0.00 +0.003 C ATOM 11 C LIG 1 -5.856 0.140 -3.291 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.532 -0.749 -4.485 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.029 -0.944 -4.640 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -3.400 -1.484 -3.359 0.00 0.00 +0.003 C ENDBRANCH 8 9 ENDBRANCH 7 8 BRANCH 7 15 ATOM 15 C LIG 1 -4.343 -0.789 1.313 0.00 0.00 +0.135 C BRANCH 15 16 ATOM 16 O LIG 1 -3.953 -2.046 1.893 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -4.698 -2.362 2.432 0.00 0.00 +0.210 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 -4.626 0.210 2.449 0.00 0.00 +0.033 C BRANCH 18 19 ATOM 19 C LIG 1 -6.092 0.660 2.551 0.00 0.00 +0.005 C BRANCH 19 21 ATOM 20 C LIG 1 -7.563 -1.406 2.130 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -7.132 -0.327 3.122 0.00 0.00 -0.017 C ATOM 22 C LIG 1 -6.701 -0.951 4.447 0.00 0.00 +0.007 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 7 15 ENDBRANCH 3 7 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 N LIG 1 1.511 0.910 1.012 0.00 0.00 -0.303 N ATOM 24 H LIG 1 1.241 1.622 0.339 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 2.827 0.558 1.184 0.00 0.00 +0.234 C ATOM 26 O LIG 1 3.171 -0.352 1.939 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 3.839 1.399 0.381 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 5.178 1.053 0.833 0.00 0.00 -0.269 N ATOM 29 H LIG 1 5.314 0.158 1.290 0.00 0.00 +0.153 HD ATOM 30 C LIG 1 6.265 1.833 0.622 0.00 0.00 +0.401 C ATOM 31 O LIG 1 6.239 2.919 0.064 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 7.357 1.204 1.105 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 8.672 1.804 0.984 0.00 0.00 +0.107 C ATOM 34 C LIG 1 9.625 0.796 1.645 0.00 0.00 +0.055 C ATOM 35 C LIG 1 8.753 3.130 1.749 0.00 0.00 +0.055 C ATOM 36 C LIG 1 9.074 1.966 -0.487 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 3.655 1.250 -1.142 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 3.824 -0.156 -1.673 0.00 0.00 -0.045 A ATOM 39 C LIG 1 5.101 -0.653 -1.977 0.00 0.00 +0.004 A ATOM 40 C LIG 1 5.259 -1.954 -2.456 0.00 0.00 +0.000 A ATOM 41 C LIG 1 4.145 -2.772 -2.639 0.00 0.00 +0.000 A ATOM 42 C LIG 1 2.871 -2.288 -2.343 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.710 -0.987 -1.862 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 TORSDOF 16