REMARK Name = BDB005737 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.112 1.396 -0.459 0.00 0.00 +0.199 A ATOM 2 N LIG 1 -0.255 0.378 -0.838 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.008 -0.773 -0.996 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.278 -0.392 -0.559 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.320 -1.314 -0.502 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.998 -2.594 -0.905 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.777 -2.987 -1.351 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.762 -2.085 -1.422 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.315 0.934 -0.228 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.022 -3.651 -0.877 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -3.700 -4.884 -1.289 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -2.807 -5.193 -1.634 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.801 -5.635 -1.160 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.901 -6.819 -1.437 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.809 -4.845 -0.660 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.248 -3.536 -0.488 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.487 -2.586 -1.965 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.298 -3.470 -1.241 0.00 0.00 +0.033 A ATOM 19 C LIG 1 2.497 -3.916 -1.789 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 3.520 -4.971 -0.904 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 2.849 -3.477 -3.055 0.00 0.00 +0.130 A ATOM 22 N LIG 1 2.088 -2.638 -3.797 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.922 -2.228 -3.241 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 N LIG 1 -0.675 2.675 -0.290 0.00 0.00 -0.296 N ATOM 25 C LIG 1 -0.645 3.472 -1.524 0.00 0.00 +0.132 C BRANCH 24 27 ATOM 26 C LIG 1 -2.650 3.889 0.789 0.00 0.00 +0.166 C ATOM 27 C LIG 1 -1.225 3.351 0.928 0.00 0.00 +0.132 C ATOM 28 C LIG 1 -0.441 4.603 1.313 0.00 0.00 +0.185 C ATOM 29 O LIG 1 -1.073 5.719 0.672 0.00 0.00 -0.375 OA ATOM 30 C LIG 1 -2.449 5.367 0.447 0.00 0.00 +0.193 C BRANCH 26 32 ATOM 31 C LIG 1 -3.919 2.521 2.265 0.00 0.00 +0.194 C ATOM 32 O LIG 1 -3.360 3.812 2.040 0.00 0.00 -0.376 OA ENDBRANCH 26 32 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 1.189 0.522 -0.926 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 1.906 0.691 0.432 0.00 0.00 +0.009 C ATOM 35 C LIG 1 3.424 0.875 0.218 0.00 0.00 +0.005 C ATOM 36 C LIG 1 4.184 -0.444 0.325 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.018 -1.101 1.708 0.00 0.00 -0.014 C ATOM 38 C LIG 1 5.217 -0.809 2.613 0.00 0.00 +0.007 C ATOM 39 C LIG 1 2.714 -0.680 2.408 0.00 0.00 +0.003 C ATOM 40 C LIG 1 1.593 -0.468 1.398 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7