REMARK Name = BDB033484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.720 -3.582 -2.108 0.00 0.00 +0.096 S ATOM 2 O LIG 1 -1.444 -4.975 -1.817 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -2.163 -3.184 -3.429 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.227 -2.669 -1.758 0.00 0.00 +0.236 A ATOM 5 S LIG 1 0.655 -3.102 -0.358 0.00 0.00 -0.042 S ATOM 6 C LIG 1 1.688 -1.752 -0.608 0.00 0.00 +0.095 A ATOM 7 C LIG 1 1.340 -1.127 -1.789 0.00 0.00 +0.133 A ATOM 8 N LIG 1 0.226 -1.628 -2.433 0.00 0.00 -0.228 NA BRANCH 6 9 ATOM 9 C LIG 1 2.752 -1.467 0.334 0.00 0.00 +0.255 C ATOM 10 N LIG 1 3.014 -0.126 0.648 0.00 0.00 -0.297 N ATOM 11 C LIG 1 4.186 0.158 1.475 0.00 0.00 +0.108 C ATOM 12 C LIG 1 4.630 1.609 1.349 0.00 0.00 +0.019 C ATOM 13 C LIG 1 3.522 2.584 1.747 0.00 0.00 +0.003 C ATOM 14 C LIG 1 2.121 2.001 1.565 0.00 0.00 +0.019 C ATOM 15 C LIG 1 2.066 0.976 0.438 0.00 0.00 +0.108 C ATOM 16 O LIG 1 3.416 -2.367 0.848 0.00 0.00 -0.269 OA ENDBRANCH 6 9 ENDBRANCH 1 4 BRANCH 1 17 ATOM 17 N LIG 1 -2.950 -3.100 -1.002 0.00 0.00 -0.212 N ATOM 18 H LIG 1 -3.805 -3.541 -1.348 0.00 0.00 +0.174 HD BRANCH 17 26 ATOM 19 C LIG 1 -3.296 2.650 -0.545 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -3.214 1.147 -0.606 0.00 0.00 -0.040 A ATOM 21 C LIG 1 -2.627 0.356 0.419 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -2.596 -1.033 0.262 0.00 0.00 +0.071 A ATOM 23 N LIG 1 -2.013 -1.566 1.392 0.00 0.00 -0.358 N ATOM 24 H LIG 1 -1.890 -2.559 1.549 0.00 0.00 +0.165 HD ATOM 25 C LIG 1 -1.624 -0.567 2.240 0.00 0.00 +0.102 A ATOM 26 C LIG 1 -3.105 -1.683 -0.868 0.00 0.00 +0.072 A ATOM 27 C LIG 1 -3.680 -0.903 -1.868 0.00 0.00 +0.027 A ATOM 28 C LIG 1 -1.995 0.633 1.672 0.00 0.00 +0.077 A ATOM 29 C LIG 1 -3.735 0.483 -1.738 0.00 0.00 +0.006 A BRANCH 28 30 ATOM 30 C LIG 1 -1.754 1.911 2.267 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -1.537 2.948 2.740 0.00 0.00 -0.191 NA ENDBRANCH 28 30 ENDBRANCH 17 26 ENDBRANCH 1 17 TORSDOF 5