REMARK Name = BDB030545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.685 -0.997 1.200 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -0.373 -1.461 1.109 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.062 -2.765 1.199 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.658 -0.536 0.945 0.00 0.00 +0.159 A ATOM 5 N LIG 1 0.411 0.781 0.858 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.872 1.147 0.942 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.921 0.334 1.124 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.979 -1.014 0.804 0.00 0.00 -0.326 N ATOM 9 H LIG 1 2.143 -1.749 1.488 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 3.043 -0.011 0.769 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 3.249 0.542 -0.657 0.00 0.00 +0.037 C ATOM 12 C LIG 1 4.075 1.833 -0.618 0.00 0.00 +0.133 C ATOM 13 C LIG 1 5.538 1.573 -0.175 0.00 0.00 +0.116 C ATOM 14 N LIG 1 6.047 0.218 -0.506 0.00 0.00 -0.292 NA ATOM 15 C LIG 1 5.440 -0.272 -1.749 0.00 0.00 +0.085 C ATOM 16 C LIG 1 3.932 -0.497 -1.574 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 4.059 2.418 -1.928 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 4.501 3.282 -1.872 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 7.527 0.229 -0.627 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 8.178 0.458 0.738 0.00 0.00 +0.225 C ATOM 21 O LIG 1 9.100 1.241 0.936 0.00 0.00 -0.275 OA ATOM 22 N LIG 1 7.673 -0.321 1.744 0.00 0.00 -0.328 N ATOM 23 H LIG 1 7.984 -0.117 2.683 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 6.746 -0.707 1.607 0.00 0.00 +0.145 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 25 ATOM 25 N LIG 1 -2.793 -1.874 1.354 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -2.616 -3.237 1.888 0.00 0.00 +0.075 C ATOM 27 C LIG 1 -3.624 -4.333 1.646 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -2.292 -4.387 0.969 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -4.078 -1.214 1.626 0.00 0.00 +0.142 C BRANCH 29 34 ATOM 30 C LIG 1 -5.933 1.129 -0.769 0.00 0.00 +0.132 A ATOM 31 C LIG 1 -6.019 0.345 -1.930 0.00 0.00 +0.096 A ATOM 32 C LIG 1 -5.460 -0.945 -1.929 0.00 0.00 +0.016 A ATOM 33 C LIG 1 -4.828 -1.448 -0.793 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -4.734 -0.672 0.368 0.00 0.00 -0.027 A ATOM 35 C LIG 1 -5.299 0.615 0.369 0.00 0.00 +0.051 A BRANCH 31 36 ATOM 36 C LIG 1 -6.697 0.876 -3.167 0.00 0.00 +0.421 C ATOM 37 F LIG 1 -6.116 2.005 -3.663 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -8.014 1.175 -2.974 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -6.686 -0.014 -4.205 0.00 0.00 -0.166 F ENDBRANCH 31 36 BRANCH 30 41 ATOM 40 C LIG 1 -6.368 3.233 0.276 0.00 0.00 +0.277 C ATOM 41 O LIG 1 -6.502 2.372 -0.848 0.00 0.00 -0.495 OA ENDBRANCH 30 41 ENDBRANCH 29 34 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 12