REMARK Name = BDB053826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.716 -1.068 0.761 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -2.171 -1.386 -0.470 0.00 0.00 +0.117 A ATOM 3 S LIG 1 -0.467 -1.545 -0.342 0.00 0.00 -0.062 S ATOM 4 C LIG 1 -0.464 -1.247 1.323 0.00 0.00 +0.090 A ATOM 5 C LIG 1 -1.737 -1.015 1.802 0.00 0.00 +0.080 A ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 0.734 -1.241 2.067 0.00 0.00 -0.292 N ATOM 7 C LIG 1 2.060 -1.506 1.701 0.00 0.00 +0.074 A ATOM 8 C LIG 1 2.802 -1.298 2.868 0.00 0.00 +0.089 A ATOM 9 C LIG 1 4.194 -1.466 2.860 0.00 0.00 +0.030 A ATOM 10 C LIG 1 4.833 -1.842 1.676 0.00 0.00 +0.007 A ATOM 11 C LIG 1 4.105 -2.055 0.500 0.00 0.00 -0.031 A ATOM 12 N LIG 1 2.005 -0.945 3.916 0.00 0.00 -0.235 NA ATOM 13 C LIG 1 2.703 -1.904 0.511 0.00 0.00 +0.033 A ATOM 14 C LIG 1 0.794 -0.928 3.418 0.00 0.00 +0.205 A BRANCH 11 15 ATOM 15 C LIG 1 4.815 -2.463 -0.780 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 N LIG 1 5.234 -1.385 -1.677 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 4.133 -0.681 -2.351 0.00 0.00 +0.100 C ATOM 18 C LIG 1 4.602 0.623 -3.037 0.00 0.00 +0.099 C ATOM 19 N LIG 1 5.201 1.611 -2.114 0.00 0.00 -0.303 NA ATOM 20 C LIG 1 4.258 2.670 -1.766 0.00 0.00 +0.105 C ATOM 21 C LIG 1 5.724 0.963 -0.891 0.00 0.00 +0.099 C ATOM 22 C LIG 1 6.250 -0.468 -1.142 0.00 0.00 +0.100 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 4 6 BRANCH 2 23 ATOM 23 C LIG 1 -2.786 -1.573 -1.774 0.00 0.00 +0.252 C ATOM 24 O LIG 1 -2.184 -1.833 -2.814 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -4.145 -1.444 -1.827 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -4.599 -1.546 -2.723 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -4.693 -1.215 -1.008 0.00 0.00 +0.145 HD ENDBRANCH 2 23 BRANCH 1 28 ATOM 28 O LIG 1 -4.055 -0.906 0.924 0.00 0.00 -0.483 OA BRANCH 28 30 ATOM 29 C LIG 1 -5.068 -0.054 2.943 0.00 0.00 +0.057 C ATOM 30 C LIG 1 -4.418 0.307 1.606 0.00 0.00 +0.201 C BRANCH 30 31 ATOM 31 C LIG 1 -5.368 1.060 0.678 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -5.011 2.292 0.073 0.00 0.00 +0.061 A ATOM 33 C LIG 1 -5.924 2.920 -0.797 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -7.163 2.348 -1.077 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.512 1.135 -0.496 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.623 0.496 0.368 0.00 0.00 +0.008 A BRANCH 32 37 ATOM 37 C LIG 1 -3.676 2.959 0.331 0.00 0.00 +0.418 C ATOM 38 F LIG 1 -3.496 3.261 1.647 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.504 4.131 -0.343 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.622 2.172 -0.020 0.00 0.00 -0.166 F ENDBRANCH 32 37 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 8