REMARK Name = BDB041172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.635 -0.801 0.958 0.00 0.00 +0.169 A ATOM 2 N LIG 1 -2.289 -0.868 0.889 0.00 0.00 -0.209 NA ATOM 3 C LIG 1 -1.746 -2.026 0.487 0.00 0.00 +0.165 A ATOM 4 C LIG 1 -2.541 -3.098 0.092 0.00 0.00 +0.184 A ATOM 5 C LIG 1 -3.903 -2.939 0.204 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -4.478 -1.799 0.626 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -4.089 0.949 2.666 0.00 0.00 +0.229 A ATOM 8 C LIG 1 -4.219 0.460 1.373 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -4.946 1.268 0.498 0.00 0.00 +0.062 A ATOM 10 N LIG 1 -5.493 2.444 0.908 0.00 0.00 -0.239 NA ATOM 11 C LIG 1 -5.296 2.806 2.180 0.00 0.00 +0.225 A ATOM 12 N LIG 1 -4.615 2.115 3.095 0.00 0.00 -0.201 NA BRANCH 9 13 ATOM 13 C LIG 1 -5.173 0.884 -0.954 0.00 0.00 +0.039 C ATOM 14 C LIG 1 -4.014 0.877 -1.928 0.00 0.00 +0.010 C ATOM 15 C LIG 1 -5.073 1.931 -2.041 0.00 0.00 +0.010 C ENDBRANCH 9 13 BRANCH 7 17 ATOM 16 C LIG 1 -3.274 0.763 4.865 0.00 0.00 +0.279 C ATOM 17 O LIG 1 -3.400 0.167 3.579 0.00 0.00 -0.479 OA ENDBRANCH 7 17 ENDBRANCH 1 8 BRANCH 3 18 ATOM 18 N LIG 1 -0.340 -2.167 0.403 0.00 0.00 -0.326 N ATOM 19 H LIG 1 -0.090 -3.018 0.908 0.00 0.00 +0.148 HD BRANCH 18 20 ATOM 20 C LIG 1 0.408 -1.009 0.902 0.00 0.00 +0.106 C BRANCH 20 21 ATOM 21 C LIG 1 1.916 -1.255 0.725 0.00 0.00 +0.009 C ATOM 22 C LIG 1 2.718 -0.161 1.447 0.00 0.00 +0.024 C ATOM 23 C LIG 1 4.221 -0.315 1.207 0.00 0.00 +0.108 C ATOM 24 N LIG 1 4.543 -0.383 -0.228 0.00 0.00 -0.301 N ATOM 25 C LIG 1 3.822 -1.455 -0.929 0.00 0.00 +0.108 C ATOM 26 C LIG 1 2.310 -1.303 -0.761 0.00 0.00 +0.024 C BRANCH 24 27 ATOM 27 C LIG 1 4.656 0.815 -0.868 0.00 0.00 +0.198 A ATOM 28 N LIG 1 5.443 0.985 -1.984 0.00 0.00 -0.321 N ATOM 29 C LIG 1 6.321 0.014 -2.588 0.00 0.00 +0.151 C ATOM 30 C LIG 1 5.331 2.289 -2.389 0.00 0.00 +0.120 A ATOM 31 C LIG 1 4.503 2.898 -1.462 0.00 0.00 +0.163 A ATOM 32 N LIG 1 4.120 1.962 -0.513 0.00 0.00 -0.210 NA BRANCH 31 33 ATOM 33 C LIG 1 4.059 4.328 -1.415 0.00 0.00 +0.436 C ATOM 34 F LIG 1 3.381 4.680 -2.542 0.00 0.00 -0.164 F ATOM 35 F LIG 1 5.116 5.181 -1.323 0.00 0.00 -0.164 F ATOM 36 F LIG 1 3.241 4.607 -0.366 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 4 37 ATOM 37 O LIG 1 -2.017 -4.278 -0.348 0.00 0.00 -0.429 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.585 -4.128 -1.697 0.00 0.00 +0.541 C ATOM 39 F LIG 1 -0.885 -5.247 -2.016 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.684 -4.121 -2.494 0.00 0.00 -0.166 F ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 10