REMARK Name = BDB062067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.912 -0.224 -0.446 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.456 1.094 -0.330 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -0.808 1.451 -0.813 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -1.635 0.459 -1.381 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -1.182 -0.861 -1.469 0.00 0.00 +0.030 A ATOM 6 C LIG 1 0.082 -1.203 -0.993 0.00 0.00 +0.027 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 2.156 -0.663 0.128 0.00 0.00 -0.192 N BRANCH 7 8 ATOM 8 S LIG 1 3.539 0.264 -0.267 0.00 0.00 +0.076 S ATOM 9 O LIG 1 3.533 0.547 -1.687 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 3.572 1.364 0.676 0.00 0.00 -0.150 OA BRANCH 8 16 ATOM 11 C LIG 1 8.079 -3.721 0.778 0.00 0.00 +0.044 C ATOM 12 C LIG 1 6.959 -2.751 0.543 0.00 0.00 -0.050 A ATOM 13 C LIG 1 6.822 -1.618 1.346 0.00 0.00 +0.008 A ATOM 14 C LIG 1 5.804 -0.669 1.123 0.00 0.00 -0.023 A ATOM 15 C LIG 1 5.779 0.519 2.047 0.00 0.00 +0.046 C ATOM 16 C LIG 1 4.896 -0.882 0.058 0.00 0.00 +0.115 A ATOM 17 C LIG 1 5.043 -2.016 -0.784 0.00 0.00 -0.023 A ATOM 18 C LIG 1 4.173 -2.296 -1.983 0.00 0.00 +0.046 C ATOM 19 C LIG 1 6.082 -2.929 -0.526 0.00 0.00 +0.008 A ENDBRANCH 8 16 ENDBRANCH 7 8 BRANCH 7 20 ATOM 20 C LIG 1 2.066 -1.117 1.545 0.00 0.00 +0.251 C BRANCH 20 21 ATOM 21 C LIG 1 2.554 -2.542 1.668 0.00 0.00 +0.324 C ATOM 22 O LIG 1 2.397 -3.447 0.864 0.00 0.00 -0.249 OA BRANCH 21 23 ATOM 23 O LIG 1 3.197 -2.773 2.831 0.00 0.00 -0.479 OA ATOM 24 H LIG 1 3.492 -3.707 2.758 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 7 20 ENDBRANCH 1 7 BRANCH 3 25 ATOM 25 O LIG 1 -1.318 2.721 -0.785 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 -0.547 3.749 -0.168 0.00 0.00 +0.264 C BRANCH 26 27 ATOM 27 C LIG 1 -1.333 5.036 -0.264 0.00 0.00 -0.010 A ATOM 28 C LIG 1 -0.833 6.131 -0.986 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -1.568 7.315 -1.069 0.00 0.00 +0.039 A ATOM 30 C LIG 1 -2.800 7.405 -0.431 0.00 0.00 +0.123 A ATOM 31 F LIG 1 -3.503 8.543 -0.512 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -3.313 6.333 0.287 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -2.580 5.149 0.371 0.00 0.00 +0.010 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 3 25 BRANCH 4 34 ATOM 34 N LIG 1 -2.999 0.710 -1.804 0.00 0.00 -0.189 N BRANCH 34 35 ATOM 35 S LIG 1 -4.152 0.749 -0.534 0.00 0.00 +0.076 S ATOM 36 O LIG 1 -3.767 1.758 0.427 0.00 0.00 -0.150 OA ATOM 37 O LIG 1 -5.448 0.874 -1.180 0.00 0.00 -0.150 OA BRANCH 35 38 ATOM 38 C LIG 1 -4.048 -0.897 0.200 0.00 0.00 +0.115 A ATOM 39 C LIG 1 -4.551 -2.009 -0.527 0.00 0.00 -0.023 A ATOM 40 C LIG 1 -5.167 -1.917 -1.899 0.00 0.00 +0.046 C ATOM 41 C LIG 1 -4.491 -3.290 0.054 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -3.951 -3.490 1.324 0.00 0.00 -0.050 A ATOM 43 C LIG 1 -3.868 -4.870 1.907 0.00 0.00 +0.044 C ATOM 44 C LIG 1 -3.441 -2.394 2.020 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -3.483 -1.091 1.485 0.00 0.00 -0.023 A ATOM 46 C LIG 1 -2.918 0.006 2.346 0.00 0.00 +0.046 C ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 47 ATOM 47 C LIG 1 -3.169 1.821 -2.790 0.00 0.00 +0.251 C BRANCH 47 48 ATOM 48 C LIG 1 -3.991 1.386 -3.988 0.00 0.00 +0.324 C ATOM 49 O LIG 1 -3.540 1.330 -5.126 0.00 0.00 -0.249 OA BRANCH 48 50 ATOM 50 O LIG 1 -5.281 1.071 -3.731 0.00 0.00 -0.479 OA ATOM 51 H LIG 1 -5.535 1.118 -2.776 0.00 0.00 +0.295 HD ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 4 34 TORSDOF 15