REMARK Name = BDB006401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.490 -0.992 -2.696 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.757 -1.263 -1.427 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -1.179 -0.909 -0.108 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.193 -1.338 0.783 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.300 -1.120 2.168 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.437 -0.466 2.651 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.447 -0.044 1.785 0.00 0.00 +0.037 A ATOM 8 N LIG 1 0.801 -1.940 0.029 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -2.319 -0.248 0.403 0.00 0.00 +0.023 A ATOM 10 C LIG 1 0.462 -1.914 -1.311 0.00 0.00 +0.020 A ATOM 11 C LIG 1 1.330 -2.487 -2.381 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -3.634 0.642 2.366 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.816 0.504 1.673 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -4.874 -0.167 0.921 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.536 1.260 3.420 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.061 1.065 2.167 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -6.648 0.210 3.295 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -7.015 1.260 0.999 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -7.768 0.200 0.462 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -8.612 0.411 -0.631 0.00 0.00 +0.038 A ATOM 21 C LIG 1 -8.698 1.675 -1.199 0.00 0.00 +0.123 A ATOM 22 F LIG 1 -9.506 1.873 -2.249 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.954 2.735 -0.698 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -7.110 2.527 0.395 0.00 0.00 +0.008 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 2.008 -2.555 0.586 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 3.252 -1.731 0.354 0.00 0.00 -0.028 A ATOM 27 C LIG 1 4.392 -2.326 -0.204 0.00 0.00 +0.006 A ATOM 28 C LIG 1 5.557 -1.582 -0.411 0.00 0.00 +0.009 A ATOM 29 C LIG 1 5.617 -0.225 -0.061 0.00 0.00 -0.017 A ATOM 30 C LIG 1 4.482 0.362 0.516 0.00 0.00 +0.009 A ATOM 31 C LIG 1 3.316 -0.381 0.725 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 6.843 0.557 -0.282 0.00 0.00 -0.004 A ATOM 33 C LIG 1 6.928 1.624 -1.200 0.00 0.00 +0.067 A ATOM 34 C LIG 1 8.100 2.389 -1.310 0.00 0.00 +0.015 A ATOM 35 C LIG 1 9.215 2.079 -0.534 0.00 0.00 +0.001 A ATOM 36 C LIG 1 9.160 1.014 0.360 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.987 0.264 0.486 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 5.807 2.016 -2.078 0.00 0.00 +0.337 C ATOM 39 O LIG 1 5.409 3.152 -2.254 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 5.312 0.971 -2.761 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 4.584 1.352 -3.293 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8