REMARK Name = BDB048687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.165 1.713 0.868 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.978 2.294 -0.044 0.00 0.00 +0.291 A ATOM 3 O LIG 1 2.329 2.124 0.111 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 2.878 2.768 -0.955 0.00 0.00 +0.157 A ATOM 5 C LIG 1 1.844 3.307 -1.696 0.00 0.00 +0.111 A ATOM 6 C LIG 1 2.147 4.029 -2.858 0.00 0.00 +0.031 A ATOM 7 C LIG 1 3.498 4.166 -3.216 0.00 0.00 +0.002 A ATOM 8 C LIG 1 4.515 3.599 -2.437 0.00 0.00 +0.004 A ATOM 9 C LIG 1 4.226 2.879 -1.272 0.00 0.00 +0.048 A ATOM 10 N LIG 1 0.644 3.002 -1.107 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -1.258 2.034 0.831 0.00 0.00 +0.144 C BRANCH 11 14 ATOM 12 C LIG 1 -3.686 -0.926 0.736 0.00 0.00 +0.122 A ATOM 13 C LIG 1 -2.933 0.166 1.186 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -2.075 0.867 0.326 0.00 0.00 -0.027 A ATOM 15 C LIG 1 -1.986 0.462 -1.011 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -2.736 -0.619 -1.469 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -3.585 -1.311 -0.599 0.00 0.00 +0.046 A BRANCH 12 18 ATOM 18 O LIG 1 -4.463 -1.495 1.702 0.00 0.00 -0.478 OA BRANCH 18 19 ATOM 19 C LIG 1 -5.208 -2.682 1.458 0.00 0.00 +0.281 C BRANCH 19 21 ATOM 20 C LIG 1 -7.373 -1.347 1.325 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -6.504 -2.413 0.672 0.00 0.00 +0.053 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 C LIG 1 -4.438 -3.898 0.930 0.00 0.00 +0.346 C ATOM 23 O LIG 1 -4.734 -4.595 -0.028 0.00 0.00 -0.247 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.340 -4.185 1.662 0.00 0.00 -0.478 OA ATOM 25 H LIG 1 -2.940 -4.957 1.211 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 1 26 ATOM 26 C LIG 1 0.703 1.001 2.025 0.00 0.00 +0.113 C BRANCH 26 27 ATOM 27 C LIG 1 0.772 -0.515 1.809 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 1.852 -0.953 0.824 0.00 0.00 +0.230 C BRANCH 28 29 ATOM 29 O LIG 1 3.129 -0.627 1.374 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 4.216 -0.763 0.557 0.00 0.00 +0.121 A ATOM 31 C LIG 1 5.421 -0.317 1.113 0.00 0.00 +0.048 A ATOM 32 C LIG 1 6.608 -0.387 0.384 0.00 0.00 +0.042 A ATOM 33 C LIG 1 6.586 -0.906 -0.903 0.00 0.00 +0.124 A ATOM 34 F LIG 1 7.722 -0.971 -1.609 0.00 0.00 -0.205 F ATOM 35 C LIG 1 5.400 -1.359 -1.469 0.00 0.00 +0.042 A ATOM 36 C LIG 1 4.211 -1.291 -0.737 0.00 0.00 +0.048 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 13