REMARK Name = BDB054218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.122 -2.248 -0.146 0.00 0.00 +0.010 C ATOM 2 C LIG 1 -5.760 -0.997 -0.485 0.00 0.00 -0.045 C ATOM 3 C LIG 1 -4.319 -0.563 -0.762 0.00 0.00 +0.029 C ATOM 4 C LIG 1 -3.255 -1.685 -0.870 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -1.946 -1.143 -1.478 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -1.504 0.127 -0.780 0.00 0.00 +0.140 C ATOM 7 C LIG 1 -2.467 1.020 -0.041 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -1.706 1.917 0.895 0.00 0.00 +0.039 C ATOM 9 C LIG 1 -0.259 1.839 0.371 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.092 0.381 -0.204 0.00 0.00 +0.006 C ATOM 11 C LIG 1 0.159 -0.552 1.006 0.00 0.00 +0.014 C ATOM 12 C LIG 1 1.018 0.293 -1.326 0.00 0.00 +0.001 C ATOM 13 C LIG 1 1.414 -1.161 -1.704 0.00 0.00 +0.012 C ATOM 14 C LIG 1 0.331 -1.957 -2.419 0.00 0.00 +0.078 C ATOM 15 O LIG 1 -2.144 1.281 -1.406 0.00 0.00 -0.357 OA ATOM 16 C LIG 1 -0.866 -2.226 -1.533 0.00 0.00 +0.168 C ATOM 17 O LIG 1 -0.915 -3.252 -0.849 0.00 0.00 -0.294 OA ATOM 18 C LIG 1 -3.878 0.540 0.269 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -3.907 -0.019 1.718 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -4.870 1.731 0.163 0.00 0.00 +0.013 C ATOM 21 C LIG 1 -6.335 1.312 0.327 0.00 0.00 +0.036 C ATOM 22 C LIG 1 -6.726 0.170 -0.613 0.00 0.00 +0.140 C ENDROOT BRANCH 12 23 ATOM 23 C LIG 1 2.270 1.230 -1.122 0.00 0.00 -0.010 C ATOM 24 C LIG 1 3.146 1.307 -2.388 0.00 0.00 +0.008 C BRANCH 23 25 ATOM 25 C LIG 1 3.154 1.047 0.132 0.00 0.00 +0.004 C BRANCH 25 26 ATOM 26 C LIG 1 3.889 -0.290 0.289 0.00 0.00 +0.004 C BRANCH 26 27 ATOM 27 C LIG 1 4.963 -0.247 1.411 0.00 0.00 -0.011 C ATOM 28 C LIG 1 4.859 -1.537 2.242 0.00 0.00 +0.008 C BRANCH 27 29 ATOM 29 C LIG 1 6.407 -0.055 0.852 0.00 0.00 -0.014 C ATOM 30 C LIG 1 7.461 -0.015 1.968 0.00 0.00 +0.007 C ATOM 31 C LIG 1 6.553 1.214 0.006 0.00 0.00 +0.007 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 12 23 BRANCH 5 32 ATOM 32 O LIG 1 -2.248 -0.835 -2.859 0.00 0.00 -0.378 OA ATOM 33 H LIG 1 -2.203 0.138 -2.941 0.00 0.00 +0.211 HD ENDBRANCH 5 32 BRANCH 22 34 ATOM 34 O LIG 1 -8.063 -0.214 -0.321 0.00 0.00 -0.388 OA ATOM 35 H LIG 1 -8.316 -0.861 -1.001 0.00 0.00 +0.210 HD ENDBRANCH 22 34 TORSDOF 7