REMARK Name = BDB010369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.103 0.698 -0.221 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.936 1.460 -0.195 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.976 2.759 0.299 0.00 0.00 +0.185 A ATOM 4 N LIG 1 0.250 3.352 0.274 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.050 2.471 -0.270 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -2.084 3.365 0.748 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -3.161 2.587 0.652 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.384 1.293 -0.558 0.00 0.00 -0.307 N ATOM 9 N LIG 1 -3.229 1.313 0.199 0.00 0.00 -0.208 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.381 2.629 -0.521 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.695 3.090 -1.896 0.00 0.00 +0.130 C ATOM 12 C LIG 1 3.138 4.535 -1.940 0.00 0.00 +0.185 C ATOM 13 S LIG 1 4.696 4.676 -1.097 0.00 0.00 -0.028 S ATOM 14 O LIG 1 5.728 4.200 -2.001 0.00 0.00 -0.174 OA ATOM 15 O LIG 1 4.774 6.005 -0.522 0.00 0.00 -0.174 OA ATOM 16 C LIG 1 4.565 3.505 0.233 0.00 0.00 +0.185 C ATOM 17 C LIG 1 3.106 3.315 0.577 0.00 0.00 +0.130 C ENDBRANCH 5 10 BRANCH 7 18 ATOM 18 C LIG 1 -4.452 3.159 1.094 0.00 0.00 +0.220 A ATOM 19 N LIG 1 -5.564 2.412 0.989 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -5.633 1.477 0.626 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 -6.578 3.155 1.450 0.00 0.00 +0.440 A ATOM 22 O LIG 1 -7.747 2.810 1.510 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 -6.081 4.371 1.845 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 -4.670 4.333 1.592 0.00 0.00 -0.051 NA ENDBRANCH 7 18 BRANCH 1 25 ATOM 25 N LIG 1 -2.158 -0.617 -0.655 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -1.300 -1.127 -0.501 0.00 0.00 +0.148 HD BRANCH 25 28 ATOM 27 C LIG 1 -3.346 -1.884 1.075 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -3.357 -1.416 -0.381 0.00 0.00 +0.072 C BRANCH 28 29 ATOM 29 C LIG 1 -3.394 -2.583 -1.388 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -4.510 -3.653 -1.261 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -3.465 -4.627 -0.688 0.00 0.00 +0.001 C ATOM 32 C LIG 1 -2.362 -3.739 -1.289 0.00 0.00 +0.005 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 8 33 ATOM 33 C LIG 1 1.007 0.130 -1.164 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 1.899 -0.683 -0.204 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.672 -1.752 -0.993 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.574 -2.586 -0.085 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.787 -3.227 1.064 0.00 0.00 -0.014 C ATOM 38 C LIG 1 3.719 -4.007 1.988 0.00 0.00 +0.007 C ATOM 39 C LIG 1 2.010 -2.164 1.850 0.00 0.00 +0.003 C ATOM 40 C LIG 1 1.105 -1.339 0.935 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 7