REMARK Name = BDB008712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.218 -1.060 1.067 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.870 -1.098 0.712 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.286 -2.299 0.358 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.023 -2.141 0.024 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.292 -0.851 0.160 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -0.922 -3.478 0.346 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.200 -3.373 0.727 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.167 -0.185 0.635 0.00 0.00 -0.314 N ATOM 9 N LIG 1 -2.857 -2.244 1.080 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.603 -0.260 -0.151 0.00 0.00 +0.107 A ATOM 11 N LIG 1 2.635 1.074 -0.364 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 3.828 1.611 -0.695 0.00 0.00 +0.112 A ATOM 13 C LIG 1 5.002 0.883 -0.819 0.00 0.00 +0.023 A ATOM 14 C LIG 1 4.974 -0.493 -0.587 0.00 0.00 -0.041 A ATOM 15 C LIG 1 3.735 -1.065 -0.265 0.00 0.00 +0.035 A BRANCH 14 16 ATOM 16 C LIG 1 6.195 -1.375 -0.733 0.00 0.00 +0.019 C ATOM 17 C LIG 1 6.412 -2.343 0.442 0.00 0.00 +0.008 C ATOM 18 C LIG 1 7.896 -2.712 0.418 0.00 0.00 +0.001 C ATOM 19 C LIG 1 8.547 -1.803 -0.617 0.00 0.00 +0.001 C ATOM 20 C LIG 1 7.553 -0.670 -0.818 0.00 0.00 +0.008 C ENDBRANCH 14 16 ENDBRANCH 5 10 BRANCH 1 21 ATOM 21 N LIG 1 -2.880 0.115 1.390 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -2.540 0.881 0.818 0.00 0.00 +0.148 HD BRANCH 21 24 ATOM 23 C LIG 1 -4.868 -0.639 2.693 0.00 0.00 +0.028 C ATOM 24 C LIG 1 -4.344 0.168 1.508 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 -5.068 -0.199 0.212 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -6.541 0.281 0.076 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -6.248 0.527 -1.418 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -4.767 0.697 -1.024 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 BRANCH 7 29 ATOM 29 C LIG 1 -2.985 -4.658 0.751 0.00 0.00 +0.375 C ATOM 30 O LIG 1 -2.573 -5.776 0.486 0.00 0.00 -0.242 OA BRANCH 29 31 ATOM 31 O LIG 1 -4.281 -4.493 1.109 0.00 0.00 -0.475 OA ATOM 32 H LIG 1 -4.646 -5.400 1.080 0.00 0.00 +0.296 HD ENDBRANCH 29 31 ENDBRANCH 7 29 BRANCH 8 33 ATOM 33 C LIG 1 0.120 1.184 1.139 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 -0.549 2.168 0.201 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -0.452 2.077 -1.194 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -1.093 3.007 -2.018 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -1.840 4.056 -1.467 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -1.911 4.171 -0.073 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -1.269 3.242 0.750 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -2.515 5.071 -2.357 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -2.863 4.570 -3.575 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.665 5.566 -1.818 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.724 6.150 -2.606 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 10