REMARK Name = BDB026974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.342 0.666 1.987 0.00 0.00 -0.290 OA ATOM 2 C LIG 1 0.472 -0.303 1.232 0.00 0.00 +0.186 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -0.631 -0.731 0.359 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -1.891 -0.068 0.169 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.635 -0.820 -0.739 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -3.924 -0.457 -1.156 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -4.499 0.719 -0.638 0.00 0.00 -0.014 A ATOM 8 C LIG 1 -3.761 1.484 0.277 0.00 0.00 +0.009 A ATOM 9 N LIG 1 -1.870 -1.907 -1.087 0.00 0.00 -0.360 N ATOM 10 H LIG 1 -2.165 -2.635 -1.724 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 -2.473 1.108 0.683 0.00 0.00 +0.011 A ATOM 12 C LIG 1 -0.663 -1.862 -0.441 0.00 0.00 +0.095 A BRANCH 7 13 ATOM 13 C LIG 1 -5.849 1.133 -1.047 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.206 1.261 -2.391 0.00 0.00 +0.119 A ATOM 15 N LIG 1 -7.433 1.630 -2.838 0.00 0.00 -0.263 NA ATOM 16 C LIG 1 -8.361 1.895 -1.897 0.00 0.00 +0.111 A ATOM 17 C LIG 1 -8.122 1.806 -0.536 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -6.851 1.421 -0.112 0.00 0.00 +0.011 A ENDBRANCH 7 13 ENDBRANCH 2 3 BRANCH 2 19 ATOM 19 C LIG 1 1.810 -1.095 1.191 0.00 0.00 +0.156 C BRANCH 19 20 ATOM 20 C LIG 1 1.742 -2.374 2.017 0.00 0.00 -0.023 A ATOM 21 C LIG 1 2.340 -3.548 1.529 0.00 0.00 +0.005 A ATOM 22 C LIG 1 2.296 -4.731 2.268 0.00 0.00 +0.000 A ATOM 23 C LIG 1 1.665 -4.755 3.510 0.00 0.00 +0.000 A ATOM 24 C LIG 1 1.087 -3.594 4.018 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.130 -2.409 3.281 0.00 0.00 +0.005 A ENDBRANCH 19 20 BRANCH 19 26 ATOM 26 N LIG 1 2.940 -0.261 1.685 0.00 0.00 -0.303 NA ATOM 27 H LIG 1 2.605 0.187 2.543 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 3.334 0.798 0.746 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 4.195 0.274 -0.413 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 4.650 1.394 -1.318 0.00 0.00 -0.046 A ATOM 31 C LIG 1 3.825 1.846 -2.359 0.00 0.00 +0.005 A ATOM 32 C LIG 1 4.239 2.894 -3.184 0.00 0.00 +0.020 A ATOM 33 C LIG 1 5.477 3.496 -2.971 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 5.987 4.786 -3.989 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 6.304 3.061 -1.938 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.890 2.014 -1.112 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 19 26 ENDBRANCH 2 19 TORSDOF 8