REMARK Name = BDB045521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.737 -2.003 -1.421 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.301 -2.904 -2.389 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.066 -3.039 -2.658 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.024 -2.274 -1.972 0.00 0.00 -0.042 A ATOM 5 C LIG 1 -0.572 -1.379 -0.996 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.794 -1.240 -0.733 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.501 -2.480 -2.276 0.00 0.00 +0.050 C ATOM 8 C LIG 1 -3.348 -1.200 -2.486 0.00 0.00 +0.140 C ATOM 9 C LIG 1 -4.740 -1.633 -3.029 0.00 0.00 +0.113 C ATOM 10 N LIG 1 -5.217 -2.958 -2.575 0.00 0.00 -0.313 NA ATOM 11 H LIG 1 -4.901 -3.673 -3.232 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 -4.697 -3.278 -1.245 0.00 0.00 +0.081 C ATOM 13 C LIG 1 -3.169 -3.407 -1.237 0.00 0.00 +0.026 C BRANCH 8 14 ATOM 14 O LIG 1 -3.510 -0.510 -1.239 0.00 0.00 -0.370 OA BRANCH 14 15 ATOM 15 C LIG 1 -3.775 0.887 -1.392 0.00 0.00 +0.197 C BRANCH 15 16 ATOM 16 C LIG 1 -3.943 1.585 -0.055 0.00 0.00 -0.001 A ATOM 17 C LIG 1 -4.213 2.974 0.002 0.00 0.00 +0.036 A ATOM 18 N LIG 1 -4.385 3.713 -1.189 0.00 0.00 -0.343 N ATOM 19 H LIG 1 -3.762 3.401 -1.928 0.00 0.00 +0.146 HD ATOM 20 C LIG 1 -4.399 5.166 -1.065 0.00 0.00 +0.102 C ATOM 21 C LIG 1 -5.326 5.594 0.058 0.00 0.00 +0.023 C ATOM 22 C LIG 1 -4.799 5.037 1.373 0.00 0.00 +0.038 C ATOM 23 C LIG 1 -4.454 3.573 1.260 0.00 0.00 -0.026 A ATOM 24 C LIG 1 -4.328 2.824 2.438 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -4.017 1.471 2.380 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -3.839 0.855 1.144 0.00 0.00 +0.008 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 O LIG 1 3.035 -1.771 -1.064 0.00 0.00 -0.492 OA BRANCH 27 28 ATOM 28 C LIG 1 4.018 -2.682 -1.565 0.00 0.00 +0.231 C BRANCH 28 29 ATOM 29 C LIG 1 5.366 -2.343 -0.937 0.00 0.00 +0.069 C BRANCH 29 30 ATOM 30 C LIG 1 5.343 -2.497 0.582 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 O LIG 1 6.657 -2.341 1.127 0.00 0.00 -0.375 OA BRANCH 31 32 ATOM 32 C LIG 1 7.014 -0.973 1.365 0.00 0.00 +0.198 C BRANCH 32 34 ATOM 33 C LIG 1 5.875 0.854 2.730 0.00 0.00 +0.125 A ATOM 34 C LIG 1 6.417 -0.443 2.652 0.00 0.00 +0.020 A ATOM 35 C LIG 1 6.443 -1.248 3.807 0.00 0.00 +0.009 A ATOM 36 C LIG 1 5.926 -0.780 5.012 0.00 0.00 +0.001 A ATOM 37 C LIG 1 5.388 0.502 5.082 0.00 0.00 +0.004 A ATOM 38 C LIG 1 5.361 1.317 3.947 0.00 0.00 +0.046 A BRANCH 33 40 ATOM 39 C LIG 1 5.235 2.841 1.571 0.00 0.00 +0.277 C ATOM 40 O LIG 1 5.912 1.589 1.576 0.00 0.00 -0.495 OA ENDBRANCH 33 40 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 12