REMARK Name = BDB023330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.834 -1.244 0.122 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.507 -2.189 -0.038 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.970 -0.156 0.285 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -1.381 0.990 0.394 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.433 -0.522 0.242 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.354 0.495 0.195 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.592 -0.066 0.161 0.00 0.00 +0.140 A ATOM 8 C LIG 1 2.492 -1.446 0.183 0.00 0.00 +0.056 A ATOM 9 C LIG 1 3.681 -2.182 0.150 0.00 0.00 +0.136 A ATOM 10 C LIG 1 4.913 -1.520 0.098 0.00 0.00 +0.062 A ATOM 11 C LIG 1 4.989 -0.120 0.084 0.00 0.00 +0.036 A ATOM 12 F LIG 1 3.652 -3.522 0.166 0.00 0.00 -0.205 F ATOM 13 C LIG 1 3.799 0.631 0.110 0.00 0.00 +0.070 A ATOM 14 C LIG 1 1.103 -1.737 0.237 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 6.235 0.552 0.020 0.00 0.00 -0.327 N ATOM 16 C LIG 1 7.552 0.018 0.275 0.00 0.00 +0.072 C ATOM 17 C LIG 1 8.166 -0.646 -0.942 0.00 0.00 +0.028 C ATOM 18 C LIG 1 8.010 1.466 0.515 0.00 0.00 +0.041 C ATOM 19 C LIG 1 6.529 1.792 0.692 0.00 0.00 +0.107 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 20 ATOM 20 S LIG 1 -3.441 -1.216 0.569 0.00 0.00 +0.077 S ATOM 21 O LIG 1 -3.866 -2.584 0.346 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -3.478 -0.611 1.882 0.00 0.00 -0.150 OA BRANCH 20 32 ATOM 23 C LIG 1 -8.101 -0.126 2.331 0.00 0.00 +0.065 C ATOM 24 C LIG 1 -7.459 0.300 1.045 0.00 0.00 +0.039 A ATOM 25 N LIG 1 -6.205 -0.146 0.803 0.00 0.00 -0.250 NA ATOM 26 C LIG 1 -5.562 0.213 -0.330 0.00 0.00 +0.098 A ATOM 27 C LIG 1 -6.204 1.033 -1.285 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -5.560 1.388 -2.483 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -4.278 0.928 -2.760 0.00 0.00 +0.003 A ATOM 30 C LIG 1 -3.627 0.122 -1.834 0.00 0.00 +0.031 A ATOM 31 C LIG 1 -7.502 1.483 -1.019 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -4.264 -0.210 -0.626 0.00 0.00 +0.134 A ATOM 33 C LIG 1 -8.139 1.117 0.159 0.00 0.00 +0.023 A ENDBRANCH 20 32 ENDBRANCH 1 20 TORSDOF 4