REMARK Name = BDB052650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.804 3.929 0.006 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.571 3.047 -0.332 0.00 0.00 +0.249 C ATOM 3 C LIG 1 1.412 1.552 -0.174 0.00 0.00 +0.048 C ATOM 4 C LIG 1 0.415 0.819 0.349 0.00 0.00 +0.039 C ATOM 5 C LIG 1 2.640 0.952 -0.734 0.00 0.00 +0.010 A ATOM 6 C LIG 1 3.434 2.014 -1.176 0.00 0.00 +0.042 A ATOM 7 C LIG 1 4.676 1.830 -1.750 0.00 0.00 +0.026 A ATOM 8 C LIG 1 5.134 0.517 -1.876 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.346 -0.564 -1.440 0.00 0.00 +0.049 A ATOM 10 C LIG 1 3.088 -0.353 -0.864 0.00 0.00 +0.035 A ATOM 11 N LIG 1 2.800 3.226 -0.943 0.00 0.00 -0.281 N ATOM 12 H LIG 1 3.169 4.139 -1.165 0.00 0.00 +0.155 HD ENDROOT BRANCH 4 13 ATOM 13 C LIG 1 -0.821 1.236 0.922 0.00 0.00 +0.044 A ATOM 14 C LIG 1 -1.917 0.491 1.370 0.00 0.00 -0.011 A ATOM 15 C LIG 1 -2.846 1.411 1.947 0.00 0.00 +0.042 A ATOM 16 C LIG 1 -4.125 1.228 2.635 0.00 0.00 +0.165 C ATOM 17 C LIG 1 -4.880 2.505 3.011 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -4.519 3.715 2.137 0.00 0.00 +0.014 C ATOM 19 C LIG 1 -3.004 3.958 2.079 0.00 0.00 +0.054 C ATOM 20 O LIG 1 -4.535 0.129 3.005 0.00 0.00 -0.292 OA ATOM 21 C LIG 1 -2.341 2.675 1.731 0.00 0.00 +0.027 A ATOM 22 N LIG 1 -1.122 2.563 1.131 0.00 0.00 -0.358 N ATOM 23 H LIG 1 -0.537 3.351 0.866 0.00 0.00 +0.166 HD BRANCH 14 24 ATOM 24 C LIG 1 -2.104 -0.998 1.272 0.00 0.00 +0.047 C BRANCH 24 25 ATOM 25 C LIG 1 -2.284 -1.507 -0.159 0.00 0.00 +0.101 C BRANCH 25 26 ATOM 26 C LIG 1 -3.611 -1.130 -0.803 0.00 0.00 +0.216 C ATOM 27 N LIG 1 -3.808 -1.614 -2.082 0.00 0.00 -0.301 N ATOM 28 C LIG 1 -5.045 -1.355 -2.799 0.00 0.00 +0.108 C ATOM 29 C LIG 1 -5.006 -2.314 -3.979 0.00 0.00 +0.020 C ATOM 30 C LIG 1 -3.515 -2.443 -4.263 0.00 0.00 +0.020 C ATOM 31 C LIG 1 -2.900 -2.431 -2.870 0.00 0.00 +0.108 C ATOM 32 O LIG 1 -4.464 -0.448 -0.241 0.00 0.00 -0.276 OA ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 14 24 ENDBRANCH 4 13 BRANCH 9 33 ATOM 33 N LIG 1 4.854 -1.890 -1.521 0.00 0.00 -0.216 N ATOM 34 H LIG 1 4.191 -2.653 -1.648 0.00 0.00 +0.174 HD BRANCH 33 35 ATOM 35 S LIG 1 6.124 -2.340 -0.493 0.00 0.00 +0.072 S ATOM 36 O LIG 1 6.226 -3.781 -0.592 0.00 0.00 -0.150 OA ATOM 37 O LIG 1 7.264 -1.484 -0.739 0.00 0.00 -0.150 OA BRANCH 35 38 ATOM 38 C LIG 1 5.476 -1.958 1.120 0.00 0.00 +0.108 A ATOM 39 C LIG 1 4.663 -2.890 1.772 0.00 0.00 +0.029 A ATOM 40 C LIG 1 4.144 -2.584 3.029 0.00 0.00 +0.002 A ATOM 41 C LIG 1 4.445 -1.361 3.631 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.274 -0.443 2.984 0.00 0.00 +0.002 A ATOM 43 C LIG 1 5.799 -0.741 1.728 0.00 0.00 +0.029 A ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 9 33 TORSDOF 7