REMARK Name = BDB034403 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.256 -3.042 -0.012 0.00 0.00 +0.038 A ATOM 2 C LIG 1 2.043 -1.856 0.087 0.00 0.00 +0.021 A ATOM 3 C LIG 1 3.443 -1.974 -0.064 0.00 0.00 +0.073 A ATOM 4 C LIG 1 4.236 -0.837 0.046 0.00 0.00 +0.032 A ATOM 5 C LIG 1 3.700 0.436 0.290 0.00 0.00 -0.041 A ATOM 6 C LIG 1 2.318 0.563 0.417 0.00 0.00 +0.005 A ATOM 7 N LIG 1 4.054 -3.139 -0.323 0.00 0.00 -0.255 NA ATOM 8 C LIG 1 3.282 -4.231 -0.470 0.00 0.00 +0.113 A ATOM 9 C LIG 1 1.503 -0.565 0.315 0.00 0.00 +0.012 A ATOM 10 C LIG 1 1.906 -4.232 -0.340 0.00 0.00 +0.043 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -0.143 -2.965 0.109 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -0.404 -2.283 0.815 0.00 0.00 +0.146 HD BRANCH 11 13 ATOM 13 C LIG 1 -0.980 -4.162 0.124 0.00 0.00 +0.103 C BRANCH 13 14 ATOM 14 C LIG 1 -2.450 -3.759 0.277 0.00 0.00 +0.034 C BRANCH 14 15 ATOM 15 C LIG 1 -2.801 -3.403 1.724 0.00 0.00 +0.082 C BRANCH 15 16 ATOM 16 N LIG 1 -4.123 -2.769 1.792 0.00 0.00 -0.316 NA ATOM 17 H LIG 1 -4.675 -3.248 2.506 0.00 0.00 +0.122 HD BRANCH 16 18 ATOM 18 C LIG 1 -4.048 -1.347 2.172 0.00 0.00 +0.087 C BRANCH 18 21 ATOM 19 C LIG 1 -2.900 2.039 0.526 0.00 0.00 +0.147 C ATOM 20 C LIG 1 -3.147 0.988 1.642 0.00 0.00 +0.147 C ATOM 21 C LIG 1 -3.418 -0.435 1.100 0.00 0.00 +0.034 C ATOM 22 C LIG 1 -4.266 -0.359 -0.177 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -3.539 0.397 -1.294 0.00 0.00 +0.003 C ATOM 24 C LIG 1 -2.483 1.377 -0.785 0.00 0.00 +0.034 C BRANCH 19 26 ATOM 25 C LIG 1 -2.228 3.852 1.927 0.00 0.00 +0.194 C ATOM 26 O LIG 1 -1.854 2.955 0.887 0.00 0.00 -0.377 OA ENDBRANCH 19 26 BRANCH 20 27 ATOM 27 O LIG 1 -4.231 1.434 2.471 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 -5.027 1.507 1.916 0.00 0.00 +0.210 HD ENDBRANCH 20 27 ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 5 29 ATOM 29 C LIG 1 4.599 1.646 0.376 0.00 0.00 +0.070 C BRANCH 29 30 ATOM 30 C LIG 1 4.592 2.493 -0.877 0.00 0.00 -0.043 A ATOM 31 C LIG 1 3.850 3.681 -0.931 0.00 0.00 +0.005 A ATOM 32 C LIG 1 3.832 4.454 -2.096 0.00 0.00 +0.019 A ATOM 33 C LIG 1 4.553 4.044 -3.221 0.00 0.00 +0.052 A ATOM 34 C LIG 1 5.292 2.858 -3.177 0.00 0.00 +0.019 A ATOM 35 C LIG 1 5.310 2.087 -2.012 0.00 0.00 +0.005 A BRANCH 33 36 ATOM 36 C LIG 1 4.533 4.836 -4.416 0.00 0.00 +0.099 C ATOM 37 N LIG 1 4.518 5.480 -5.381 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 12