REMARK Name = BDB052654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.047 -4.489 0.850 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.056 -3.827 0.698 0.00 0.00 +0.249 C ATOM 3 C LIG 1 1.169 -2.359 0.362 0.00 0.00 +0.048 C ATOM 4 C LIG 1 0.235 -1.398 0.276 0.00 0.00 +0.039 C ATOM 5 C LIG 1 2.609 -2.086 0.201 0.00 0.00 +0.010 A ATOM 6 C LIG 1 3.275 -3.276 0.502 0.00 0.00 +0.042 A ATOM 7 C LIG 1 4.651 -3.378 0.512 0.00 0.00 +0.026 A ATOM 8 C LIG 1 5.379 -2.225 0.204 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.721 -1.030 -0.139 0.00 0.00 +0.049 A ATOM 10 C LIG 1 3.325 -0.952 -0.148 0.00 0.00 +0.035 A ATOM 11 N LIG 1 2.361 -4.285 0.784 0.00 0.00 -0.281 N ATOM 12 H LIG 1 2.589 -5.240 1.013 0.00 0.00 +0.155 HD ENDROOT BRANCH 4 13 ATOM 13 C LIG 1 -1.172 -1.485 0.466 0.00 0.00 +0.044 A ATOM 14 C LIG 1 -2.133 -0.486 0.643 0.00 0.00 -0.012 A ATOM 15 C LIG 1 -3.401 -1.137 0.744 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -4.755 -0.624 0.939 0.00 0.00 +0.165 C ATOM 17 C LIG 1 -5.875 -1.664 0.916 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.425 -3.036 1.441 0.00 0.00 +0.014 C ATOM 19 C LIG 1 -4.191 -3.571 0.697 0.00 0.00 +0.054 C ATOM 20 O LIG 1 -5.000 0.576 1.055 0.00 0.00 -0.292 OA ATOM 21 C LIG 1 -3.171 -2.491 0.634 0.00 0.00 +0.027 A ATOM 22 N LIG 1 -1.831 -2.694 0.471 0.00 0.00 -0.358 N ATOM 23 H LIG 1 -1.387 -3.606 0.406 0.00 0.00 +0.166 HD BRANCH 14 24 ATOM 24 C LIG 1 -1.902 0.996 0.735 0.00 0.00 +0.039 C BRANCH 24 25 ATOM 25 C LIG 1 -2.195 1.755 -0.565 0.00 0.00 +0.020 C BRANCH 25 26 ATOM 26 C LIG 1 -1.139 1.490 -1.649 0.00 0.00 +0.085 C BRANCH 26 27 ATOM 27 N LIG 1 -1.253 2.233 -2.903 0.00 0.00 -0.302 NA ATOM 28 C LIG 1 -2.482 1.993 -3.653 0.00 0.00 +0.084 C ATOM 29 C LIG 1 -2.396 3.034 -4.760 0.00 0.00 +0.017 C ATOM 30 C LIG 1 -1.532 4.154 -4.185 0.00 0.00 +0.017 C ATOM 31 C LIG 1 -1.139 3.682 -2.791 0.00 0.00 +0.084 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 14 24 ENDBRANCH 4 13 BRANCH 9 32 ATOM 32 N LIG 1 5.491 0.140 -0.395 0.00 0.00 -0.216 N ATOM 33 H LIG 1 5.167 0.760 -1.136 0.00 0.00 +0.174 HD BRANCH 32 34 ATOM 34 S LIG 1 6.045 1.031 0.941 0.00 0.00 +0.072 S ATOM 35 O LIG 1 6.615 2.249 0.407 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 6.802 0.159 1.813 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 4.530 1.472 1.765 0.00 0.00 +0.108 A ATOM 38 C LIG 1 3.773 2.542 1.274 0.00 0.00 +0.029 A ATOM 39 C LIG 1 2.560 2.861 1.886 0.00 0.00 +0.002 A ATOM 40 C LIG 1 2.117 2.123 2.986 0.00 0.00 +0.000 A ATOM 41 C LIG 1 2.888 1.071 3.486 0.00 0.00 +0.002 A ATOM 42 C LIG 1 4.103 0.744 2.880 0.00 0.00 +0.029 A ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 9 32 TORSDOF 8