REMARK Name = BDB019457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.849 -1.527 0.626 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -1.906 -0.849 -0.109 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -0.536 -1.359 -0.170 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.077 -0.673 -1.386 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.627 0.681 -1.402 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.049 0.325 -0.960 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.530 -2.586 1.188 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.262 -0.980 1.096 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.383 -1.759 1.300 0.00 0.00 -0.310 N ATOM 10 H LIG 1 1.630 -2.466 0.622 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.028 -0.022 1.810 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.339 -1.462 2.341 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.517 -0.713 1.773 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.677 -1.391 1.377 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.753 -0.690 0.825 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.688 0.699 0.654 0.00 0.00 -0.010 A ATOM 17 C LIG 1 4.524 1.375 1.040 0.00 0.00 +0.009 A ATOM 18 C LIG 1 3.448 0.675 1.592 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 6.815 1.420 0.065 0.00 0.00 +0.042 A ATOM 20 C LIG 1 7.410 1.290 -1.183 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.004 0.366 -2.276 0.00 0.00 +0.067 C ATOM 22 N LIG 1 8.494 2.128 -1.407 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 8.699 2.876 -0.347 0.00 0.00 +0.156 A ATOM 24 S LIG 1 7.634 2.632 0.969 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -0.577 1.236 -2.705 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.071 2.075 -2.685 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -4.273 -0.996 0.843 0.00 0.00 +0.146 C BRANCH 27 32 ATOM 28 C LIG 1 -6.585 -0.314 -3.668 0.00 0.00 +0.069 C ATOM 29 C LIG 1 -5.921 -0.183 -2.352 0.00 0.00 +0.081 A ATOM 30 N LIG 1 -5.689 1.027 -1.831 0.00 0.00 -0.083 NA ATOM 31 O LIG 1 -5.082 0.801 -0.612 0.00 0.00 -0.359 OA ATOM 32 C LIG 1 -4.925 -0.535 -0.416 0.00 0.00 +0.150 A ATOM 33 C LIG 1 -5.457 -1.205 -1.495 0.00 0.00 +0.071 A ENDBRANCH 27 32 BRANCH 27 34 ATOM 34 C LIG 1 -4.398 -0.103 2.102 0.00 0.00 +0.002 C ATOM 35 C LIG 1 -5.864 0.146 2.479 0.00 0.00 +0.008 C ATOM 36 C LIG 1 -3.637 1.222 2.073 0.00 0.00 +0.008 C ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 8