REMARK Name = BDB000456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.484 2.136 0.163 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.559 1.326 0.405 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -3.763 2.015 0.592 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -4.918 1.295 0.856 0.00 0.00 -0.040 A ATOM 5 C LIG 1 -6.300 1.823 1.074 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -6.973 0.609 1.731 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -6.277 -0.653 1.169 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -4.898 -0.101 0.913 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -3.714 -0.797 0.733 0.00 0.00 +0.008 A ATOM 10 C LIG 1 -2.540 -0.076 0.481 0.00 0.00 +0.046 A BRANCH 7 11 ATOM 11 C LIG 1 -6.961 -1.149 -0.108 0.00 0.00 +0.128 C BRANCH 11 12 ATOM 12 C LIG 1 -6.468 -2.506 -0.531 0.00 0.00 +0.305 C ATOM 13 O LIG 1 -5.881 -3.331 0.148 0.00 0.00 -0.251 OA BRANCH 12 14 ATOM 14 O LIG 1 -6.796 -2.785 -1.808 0.00 0.00 -0.481 OA ATOM 15 H LIG 1 -6.440 -3.686 -1.958 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 C LIG 1 -0.205 1.542 -0.070 0.00 0.00 +0.232 C BRANCH 16 17 ATOM 17 C LIG 1 0.521 1.293 1.250 0.00 0.00 +0.082 C BRANCH 17 18 ATOM 18 C LIG 1 1.849 0.574 1.046 0.00 0.00 +0.232 C BRANCH 18 19 ATOM 19 O LIG 1 2.697 1.391 0.229 0.00 0.00 -0.488 OA BRANCH 19 23 ATOM 20 C LIG 1 5.699 -0.778 -1.680 0.00 0.00 -0.044 A ATOM 21 C LIG 1 5.763 -0.598 -0.287 0.00 0.00 +0.053 A ATOM 22 C LIG 1 4.775 0.126 0.392 0.00 0.00 +0.162 A ATOM 23 C LIG 1 3.702 0.649 -0.344 0.00 0.00 +0.162 A ATOM 24 C LIG 1 3.647 0.505 -1.730 0.00 0.00 +0.050 A ATOM 25 C LIG 1 4.640 -0.210 -2.397 0.00 0.00 +0.007 A BRANCH 20 27 ATOM 26 C LIG 1 7.932 -0.630 -2.812 0.00 0.00 +0.009 C ATOM 27 C LIG 1 6.784 -1.539 -2.400 0.00 0.00 +0.032 C ENDBRANCH 20 27 BRANCH 22 28 ATOM 28 O LIG 1 4.779 0.376 1.738 0.00 0.00 -0.491 OA ATOM 29 C LIG 1 5.939 0.006 2.470 0.00 0.00 +0.277 C ENDBRANCH 22 28 ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 11