REMARK Name = BDB033674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.591 0.367 0.850 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.500 -0.405 2.024 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.658 -0.575 2.966 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.715 -1.039 2.325 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.825 -0.913 1.487 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.757 -0.145 0.319 0.00 0.00 -0.038 A ATOM 7 C LIG 1 0.543 0.494 0.022 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.857 1.083 0.420 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -4.191 -0.978 -0.359 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -5.226 -0.385 -1.164 0.00 0.00 -0.485 OA ATOM 11 C LIG 1 -5.519 0.888 -0.765 0.00 0.00 +0.150 A ATOM 12 C LIG 1 -4.683 1.968 -1.000 0.00 0.00 +0.165 A ATOM 13 C LIG 1 -5.082 3.220 -0.572 0.00 0.00 +0.143 A ATOM 14 N LIG 1 -6.255 3.443 0.070 0.00 0.00 -0.261 NA ATOM 15 C LIG 1 -7.067 2.379 0.255 0.00 0.00 +0.114 A ATOM 16 S LIG 1 -3.163 1.792 -1.845 0.00 0.00 +0.066 S ATOM 17 O LIG 1 -2.441 3.042 -1.724 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -3.437 1.226 -3.147 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -2.325 0.645 -0.919 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -6.749 1.094 -0.147 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -2.811 -0.763 -1.008 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -5.810 -2.780 0.422 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.487 -2.486 -0.274 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.948 0.010 -0.631 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 4.242 0.335 0.122 0.00 0.00 -0.001 A ATOM 26 S LIG 1 4.521 1.968 0.601 0.00 0.00 -0.090 S ATOM 27 C LIG 1 6.032 1.603 1.314 0.00 0.00 +0.055 A ATOM 28 C LIG 1 6.321 0.258 1.196 0.00 0.00 +0.019 A ATOM 29 C LIG 1 5.296 -0.467 0.517 0.00 0.00 +0.012 A BRANCH 27 30 ATOM 30 C LIG 1 6.811 2.672 1.930 0.00 0.00 +0.167 C ATOM 31 O LIG 1 6.445 3.847 1.992 0.00 0.00 -0.292 OA ATOM 32 C LIG 1 8.146 2.283 2.521 0.00 0.00 +0.092 C ENDBRANCH 27 30 ENDBRANCH 24 25 BRANCH 24 33 ATOM 33 C LIG 1 3.045 -1.113 -1.724 0.00 0.00 +0.073 C ATOM 34 C LIG 1 1.883 -0.998 -2.742 0.00 0.00 +0.023 C ATOM 35 C LIG 1 2.963 -2.547 -1.147 0.00 0.00 +0.023 C BRANCH 33 36 ATOM 36 C LIG 1 4.356 -0.981 -2.510 0.00 0.00 +0.311 C ATOM 37 O LIG 1 5.237 -1.830 -2.517 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 4.492 0.161 -3.221 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 3.765 0.806 -3.158 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 24 33 ENDBRANCH 6 24 TORSDOF 9