REMARK Name = BDB010195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.272 -0.858 0.512 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -1.246 -0.110 -0.037 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.110 -0.355 0.706 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.581 -1.085 1.787 0.00 0.00 +0.185 A ATOM 5 N LIG 1 0.176 -1.465 2.827 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 1.436 -1.045 2.713 0.00 0.00 +0.203 A ATOM 7 N LIG 1 1.999 -0.358 1.689 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 1.237 -0.015 0.630 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.902 -1.388 1.654 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 2.363 -1.379 3.818 0.00 0.00 +0.220 A ATOM 11 N LIG 1 3.635 -0.951 3.750 0.00 0.00 -0.269 N ATOM 12 H LIG 1 4.050 -0.404 3.014 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 4.252 -1.381 4.856 0.00 0.00 +0.440 A ATOM 14 O LIG 1 5.422 -1.185 5.145 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 3.347 -2.083 5.613 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 2.110 -2.057 4.890 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 N LIG 1 -3.507 -0.937 -0.064 0.00 0.00 -0.304 N ATOM 18 C LIG 1 -4.611 -1.070 0.894 0.00 0.00 +0.132 C BRANCH 17 19 ATOM 19 C LIG 1 -3.617 -1.812 -1.254 0.00 0.00 +0.110 C BRANCH 19 21 ATOM 20 C LIG 1 -2.614 -4.013 -1.982 0.00 0.00 +0.009 C ATOM 21 C LIG 1 -3.493 -3.321 -0.936 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.865 -3.999 -0.901 0.00 0.00 +0.009 C ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 8 23 ATOM 23 N LIG 1 1.803 0.618 -0.469 0.00 0.00 -0.324 N ATOM 24 H LIG 1 1.385 0.315 -1.341 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 3.265 0.727 -0.541 0.00 0.00 +0.072 C ATOM 26 C LIG 1 3.587 1.895 -1.476 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 3.896 -0.602 -0.996 0.00 0.00 +0.009 C ATOM 28 C LIG 1 3.677 -1.113 -2.445 0.00 0.00 +0.005 C ATOM 29 C LIG 1 5.111 -0.671 -2.783 0.00 0.00 +0.001 C ATOM 30 C LIG 1 5.421 -0.652 -1.277 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 -1.405 0.886 -1.084 0.00 0.00 +0.160 C BRANCH 31 32 ATOM 32 C LIG 1 -1.538 2.282 -0.520 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -2.727 2.681 0.110 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -2.856 3.967 0.641 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.798 4.881 0.559 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.614 4.487 -0.081 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.485 3.201 -0.612 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -1.942 6.277 1.113 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -2.815 6.356 2.155 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.395 7.158 0.178 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.767 6.793 1.572 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10