REMARK Name = BDB044121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.194 -0.777 0.344 0.00 0.00 +0.156 C ATOM 2 C LIG 1 -0.364 -1.617 1.484 0.00 0.00 +0.038 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 -1.960 -0.004 -0.581 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.166 -0.993 -0.664 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -0.755 0.379 -0.026 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -0.454 1.561 0.146 0.00 0.00 -0.274 OA BRANCH 3 7 ATOM 7 C LIG 1 -2.991 0.976 -0.913 0.00 0.00 +0.103 C BRANCH 7 8 ATOM 8 C LIG 1 -3.890 0.486 -2.072 0.00 0.00 +0.028 C BRANCH 8 9 ATOM 9 C LIG 1 -4.779 -0.753 -1.819 0.00 0.00 -0.009 C ATOM 10 C LIG 1 -4.758 -1.672 -3.062 0.00 0.00 +0.003 C ATOM 11 C LIG 1 -5.920 -2.657 -3.050 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.266 -1.937 -3.114 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -7.213 -0.508 -2.575 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -6.222 -0.370 -1.424 0.00 0.00 +0.003 C ENDBRANCH 8 9 ENDBRANCH 7 8 BRANCH 7 15 ATOM 15 C LIG 1 -3.681 1.557 0.353 0.00 0.00 +0.156 C BRANCH 15 16 ATOM 16 O LIG 1 -4.652 2.544 -0.015 0.00 0.00 -0.388 OA ATOM 17 H LIG 1 -4.188 3.236 -0.523 0.00 0.00 +0.210 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 -4.358 0.519 1.242 0.00 0.00 +0.199 C BRANCH 18 19 ATOM 19 S LIG 1 -4.014 0.782 2.973 0.00 0.00 -0.026 S ATOM 20 O LIG 1 -4.812 -0.180 3.712 0.00 0.00 -0.174 OA ATOM 21 O LIG 1 -2.570 0.774 3.119 0.00 0.00 -0.174 OA BRANCH 19 23 ATOM 22 C LIG 1 -6.125 2.556 3.165 0.00 0.00 +0.031 C ATOM 23 C LIG 1 -4.619 2.439 3.366 0.00 0.00 +0.124 C ATOM 24 C LIG 1 -4.245 2.793 4.804 0.00 0.00 +0.031 C ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 7 15 ENDBRANCH 3 7 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 N LIG 1 1.477 -0.194 0.712 0.00 0.00 -0.303 N ATOM 26 H LIG 1 1.453 0.761 1.057 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 2.670 -0.820 0.444 0.00 0.00 +0.234 C ATOM 28 O LIG 1 2.725 -1.955 -0.032 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.932 -0.013 0.809 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 5.092 -0.866 0.602 0.00 0.00 -0.269 N ATOM 31 H LIG 1 4.986 -1.690 0.021 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 6.296 -0.646 1.184 0.00 0.00 +0.401 C ATOM 33 O LIG 1 6.543 0.288 1.929 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 7.155 -1.613 0.794 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 8.528 -1.616 1.260 0.00 0.00 +0.107 C ATOM 36 C LIG 1 8.599 -1.785 2.781 0.00 0.00 +0.055 C ATOM 37 C LIG 1 9.280 -0.367 0.786 0.00 0.00 +0.055 C ATOM 38 C LIG 1 9.162 -2.849 0.598 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 4.027 1.327 0.052 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 4.003 1.213 -1.456 0.00 0.00 -0.045 A ATOM 41 C LIG 1 5.168 0.891 -2.165 0.00 0.00 +0.004 A ATOM 42 C LIG 1 5.143 0.772 -3.555 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.953 0.978 -4.252 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.790 1.306 -3.558 0.00 0.00 +0.000 A ATOM 45 C LIG 1 2.814 1.425 -2.168 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 TORSDOF 16