REMARK Name = BDB042878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.198 -0.699 -2.400 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -0.841 -1.051 -2.407 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -0.486 -2.224 -2.985 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -1.475 -2.981 -3.487 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -2.786 -2.679 -3.471 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.158 -1.515 -2.909 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.187 -0.282 -1.902 0.00 0.00 -0.310 N ATOM 8 C LIG 1 1.512 -0.891 -1.721 0.00 0.00 +0.116 C ATOM 9 C LIG 1 2.227 0.047 -0.742 0.00 0.00 +0.013 C ATOM 10 C LIG 1 3.777 0.084 -0.802 0.00 0.00 +0.094 C ATOM 11 N LIG 1 3.785 -0.967 0.236 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.444 -0.534 0.685 0.00 0.00 +0.094 C ATOM 13 C LIG 1 1.468 1.363 -0.818 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.031 0.907 -1.071 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.815 -0.856 1.289 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 6.040 -1.758 0.927 0.00 0.00 -0.000 C ATOM 17 C LIG 1 6.851 -1.271 -0.277 0.00 0.00 +0.009 C ATOM 18 C LIG 1 5.628 -3.222 0.704 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.228 0.578 1.726 0.00 0.00 +0.021 C BRANCH 19 20 ATOM 20 C LIG 1 6.107 0.608 2.985 0.00 0.00 +0.029 C BRANCH 20 21 ATOM 21 C LIG 1 6.344 2.032 3.479 0.00 0.00 +0.156 C BRANCH 21 22 ATOM 22 O LIG 1 7.020 2.802 2.493 0.00 0.00 -0.395 OA ATOM 23 H LIG 1 7.889 2.395 2.348 0.00 0.00 +0.209 HD ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 24 ATOM 24 O LIG 1 -2.598 0.469 -1.779 0.00 0.00 -0.434 OA BRANCH 24 26 ATOM 25 C LIG 1 -4.593 1.629 -1.212 0.00 0.00 +0.082 A ATOM 26 C LIG 1 -3.757 1.081 -2.194 0.00 0.00 +0.143 A ATOM 27 C LIG 1 -4.074 1.267 -3.544 0.00 0.00 +0.050 A ATOM 28 C LIG 1 -5.232 1.967 -3.897 0.00 0.00 +0.042 A ATOM 29 C LIG 1 -6.051 2.499 -2.904 0.00 0.00 +0.124 A ATOM 30 F LIG 1 -7.147 3.185 -3.255 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -5.741 2.346 -1.560 0.00 0.00 +0.055 A BRANCH 25 33 ATOM 32 N LIG 1 -4.890 0.587 1.016 0.00 0.00 -0.295 N ATOM 33 C LIG 1 -4.230 1.522 0.211 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -3.368 2.295 0.623 0.00 0.00 -0.270 OA BRANCH 32 35 ATOM 35 C LIG 1 -5.796 -0.466 0.497 0.00 0.00 +0.070 C ATOM 36 C LIG 1 -7.081 -0.593 1.314 0.00 0.00 +0.028 C ATOM 37 C LIG 1 -5.071 -1.810 0.386 0.00 0.00 +0.028 C ENDBRANCH 32 35 BRANCH 32 39 ATOM 38 C LIG 1 -5.178 1.604 3.260 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -4.483 0.536 2.424 0.00 0.00 +0.105 C ENDBRANCH 32 39 ENDBRANCH 25 33 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 12