REMARK Name = BDB048431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.321 1.115 0.410 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.730 1.393 1.645 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.455 0.760 2.029 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -1.072 -0.162 1.176 0.00 0.00 -0.033 A ATOM 5 C LIG 1 -0.471 -0.443 -0.059 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.715 0.194 -0.442 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.471 1.810 0.159 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.144 1.531 -1.074 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 4.416 2.374 -1.142 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 4.982 2.597 2.178 0.00 0.00 +0.088 C ATOM 11 C LIG 1 5.704 1.946 1.072 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.505 1.829 -0.287 0.00 0.00 +0.086 A ATOM 13 N LIG 1 6.519 1.074 -0.836 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 7.287 0.762 0.193 0.00 0.00 +0.228 A ATOM 15 O LIG 1 6.844 1.264 1.390 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 8.515 -0.029 0.222 0.00 0.00 +0.037 A ATOM 17 C LIG 1 9.213 -0.275 1.414 0.00 0.00 +0.013 A ATOM 18 C LIG 1 10.386 -1.036 1.411 0.00 0.00 +0.001 A ATOM 19 C LIG 1 10.876 -1.560 0.216 0.00 0.00 +0.000 A ATOM 20 C LIG 1 10.195 -1.325 -0.976 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.022 -0.564 -0.972 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -2.354 -0.854 1.580 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 N LIG 1 -3.495 -0.602 0.676 0.00 0.00 -0.284 NA BRANCH 23 24 ATOM 24 C LIG 1 -4.599 -1.517 1.021 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 C LIG 1 -5.705 -1.565 -0.014 0.00 0.00 -0.033 A ATOM 26 C LIG 1 -7.048 -1.620 0.392 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -8.093 -1.691 -0.546 0.00 0.00 -0.018 A ATOM 28 C LIG 1 -7.785 -1.718 -1.925 0.00 0.00 -0.018 A ATOM 29 C LIG 1 -8.828 -1.788 -2.862 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -10.159 -1.831 -2.446 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -10.464 -1.807 -1.088 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -6.442 -1.677 -2.328 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -9.438 -1.737 -0.144 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -5.415 -1.608 -1.384 0.00 0.00 +0.005 A ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -3.945 0.811 0.745 0.00 0.00 +0.206 C BRANCH 35 36 ATOM 36 C LIG 1 -3.140 1.701 -0.192 0.00 0.00 +0.319 C ATOM 37 O LIG 1 -2.862 1.494 -1.364 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 -2.753 2.853 0.399 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -2.202 3.276 -0.293 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 12