REMARK Name = BDB025719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.063 -0.798 0.360 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.429 0.403 -0.046 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.938 0.416 -0.351 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.716 -0.755 -0.286 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.063 -1.932 0.106 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.744 -3.087 0.182 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.294 -1.962 0.426 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.633 -2.712 0.049 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.729 -1.675 0.725 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.814 -1.829 2.203 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.977 -1.121 2.742 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.572 -1.412 2.905 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -2.809 -2.674 3.333 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.652 -0.419 2.141 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.424 -0.769 0.721 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.288 -1.825 0.170 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.148 -0.736 -0.619 0.00 0.00 +0.021 A ATOM 18 C LIG 1 4.112 -1.432 0.084 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.434 -1.426 -0.202 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.848 -0.694 -1.248 0.00 0.00 +0.218 A ATOM 21 N LIG 1 4.993 0.020 -1.997 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.681 -0.016 -1.670 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.211 -0.648 -1.545 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.504 -0.281 -2.938 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.022 -0.172 -3.146 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.699 -1.377 -2.753 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.460 -1.637 -1.360 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.963 -1.817 -1.065 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.263 1.538 -0.145 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.240 1.324 0.056 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.937 2.824 -0.514 0.00 0.00 +0.252 C ATOM 32 O LIG 1 0.189 3.219 -0.802 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.064 3.805 -0.556 0.00 0.00 +0.082 A ATOM 34 C LIG 1 -3.392 3.485 -0.318 0.00 0.00 +0.178 A ATOM 35 O LIG 1 -3.905 2.259 -0.010 0.00 0.00 -0.452 OA ATOM 36 C LIG 1 -5.312 2.552 0.100 0.00 0.00 +0.466 C ATOM 37 O LIG 1 -5.621 3.939 -0.115 0.00 0.00 -0.453 OA ATOM 38 C LIG 1 -4.384 4.443 -0.376 0.00 0.00 +0.167 A ATOM 39 C LIG 1 -4.118 5.764 -0.670 0.00 0.00 +0.049 A ATOM 40 C LIG 1 -2.792 6.119 -0.916 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -1.775 5.149 -0.861 0.00 0.00 +0.017 A ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5