REMARK Name = BDB042941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.003 -0.043 -2.096 0.00 0.00 +0.280 A ATOM 2 C LIG 1 1.348 0.818 -1.200 0.00 0.00 +0.187 A ATOM 3 N LIG 1 1.481 2.156 -1.330 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 2.214 2.576 -2.375 0.00 0.00 +0.247 A ATOM 5 N LIG 1 2.806 1.788 -3.288 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 2.692 0.448 -3.150 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 0.496 0.333 -0.192 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.819 -0.085 -0.723 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -1.809 0.208 0.407 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -2.965 1.176 0.048 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -3.855 0.352 0.925 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -2.955 -0.806 0.638 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.958 0.607 1.614 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.261 1.232 0.944 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -5.200 0.170 0.321 0.00 0.00 +0.061 C BRANCH 15 16 ATOM 16 C LIG 1 -6.142 -0.781 1.152 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -5.472 -1.701 2.179 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -6.972 -1.671 0.211 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -5.862 1.579 0.206 0.00 0.00 +0.047 C BRANCH 19 20 ATOM 20 C LIG 1 -7.219 1.602 -0.487 0.00 0.00 +0.157 C BRANCH 20 21 ATOM 21 O LIG 1 -7.634 2.949 -0.686 0.00 0.00 -0.395 OA ATOM 22 H LIG 1 -7.691 3.371 0.189 0.00 0.00 +0.209 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 23 ATOM 23 O LIG 1 1.927 -1.418 -2.049 0.00 0.00 -0.434 OA BRANCH 23 25 ATOM 24 C LIG 1 3.512 -1.862 -0.201 0.00 0.00 +0.082 A ATOM 25 C LIG 1 2.295 -2.043 -0.877 0.00 0.00 +0.143 A ATOM 26 C LIG 1 1.383 -2.996 -0.399 0.00 0.00 +0.050 A ATOM 27 C LIG 1 1.652 -3.717 0.765 0.00 0.00 +0.042 A ATOM 28 C LIG 1 2.853 -3.514 1.431 0.00 0.00 +0.124 A ATOM 29 F LIG 1 3.120 -4.219 2.538 0.00 0.00 -0.205 F ATOM 30 C LIG 1 3.793 -2.612 0.952 0.00 0.00 +0.055 A BRANCH 24 32 ATOM 31 N LIG 1 5.134 0.010 0.017 0.00 0.00 -0.295 N ATOM 32 C LIG 1 4.611 -1.043 -0.748 0.00 0.00 +0.250 C ATOM 33 O LIG 1 5.062 -1.404 -1.832 0.00 0.00 -0.270 OA BRANCH 31 34 ATOM 34 C LIG 1 6.409 0.629 -0.403 0.00 0.00 +0.070 C ATOM 35 C LIG 1 7.559 -0.380 -0.482 0.00 0.00 +0.028 C ATOM 36 C LIG 1 6.269 1.429 -1.698 0.00 0.00 +0.028 C ENDBRANCH 31 34 BRANCH 31 38 ATOM 37 C LIG 1 4.228 2.022 1.219 0.00 0.00 +0.024 C ATOM 38 C LIG 1 4.502 0.523 1.243 0.00 0.00 +0.105 C ENDBRANCH 31 38 ENDBRANCH 24 32 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 11