REMARK Name = BDB041141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.321 -0.770 -1.290 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.007 -0.218 -2.080 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.692 -1.046 -1.475 0.00 0.00 +0.165 A ATOM 4 C LIG 1 -2.140 -1.384 -2.754 0.00 0.00 +0.178 A ATOM 5 C LIG 1 -3.483 -1.685 -2.851 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -4.336 -1.675 -1.808 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 -3.803 -1.370 -0.613 0.00 0.00 +0.169 A ATOM 8 N LIG 1 -2.512 -1.048 -0.406 0.00 0.00 -0.209 NA BRANCH 7 9 ATOM 9 C LIG 1 -4.693 -1.322 0.535 0.00 0.00 +0.102 A ATOM 10 C LIG 1 -4.908 -0.151 1.264 0.00 0.00 +0.062 A ATOM 11 N LIG 1 -5.738 -0.126 2.342 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -6.352 -1.266 2.674 0.00 0.00 +0.225 A ATOM 13 N LIG 1 -6.223 -2.435 2.046 0.00 0.00 -0.201 NA ATOM 14 C LIG 1 -5.389 -2.436 0.985 0.00 0.00 +0.229 A BRANCH 10 15 ATOM 15 C LIG 1 -4.230 1.162 0.905 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -4.617 1.893 -0.362 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -5.003 2.461 0.970 0.00 0.00 +0.010 C ENDBRANCH 10 15 BRANCH 14 18 ATOM 18 O LIG 1 -5.180 -3.634 0.324 0.00 0.00 -0.479 OA ATOM 19 C LIG 1 -5.970 -4.711 0.816 0.00 0.00 +0.279 C ENDBRANCH 14 18 ENDBRANCH 7 9 BRANCH 4 20 ATOM 20 O LIG 1 -1.236 -1.348 -3.779 0.00 0.00 -0.490 OA ATOM 21 C LIG 1 -1.663 -1.889 -5.023 0.00 0.00 +0.277 C ENDBRANCH 4 20 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 0.013 -0.153 -0.009 0.00 0.00 +0.142 C BRANCH 22 24 ATOM 23 C LIG 1 1.975 1.374 0.576 0.00 0.00 +0.127 A ATOM 24 C LIG 1 1.498 0.160 0.051 0.00 0.00 +0.011 A ATOM 25 C LIG 1 2.427 -0.805 -0.369 0.00 0.00 +0.011 A ATOM 26 C LIG 1 3.799 -0.560 -0.297 0.00 0.00 +0.028 A ATOM 27 C LIG 1 4.280 0.649 0.223 0.00 0.00 +0.069 A ATOM 28 C LIG 1 3.357 1.617 0.642 0.00 0.00 +0.073 A BRANCH 27 29 ATOM 29 N LIG 1 5.695 0.857 0.279 0.00 0.00 -0.236 N ATOM 30 C LIG 1 6.455 1.792 0.979 0.00 0.00 +0.042 A ATOM 31 C LIG 1 5.966 2.737 2.014 0.00 0.00 +0.066 C ATOM 32 C LIG 1 7.760 1.617 0.563 0.00 0.00 +0.057 A ATOM 33 C LIG 1 7.748 0.517 -0.318 0.00 0.00 +0.166 A ATOM 34 N LIG 1 6.502 0.035 -0.450 0.00 0.00 -0.162 NA BRANCH 33 35 ATOM 35 C LIG 1 8.934 -0.086 -1.022 0.00 0.00 +0.436 C ATOM 36 F LIG 1 8.914 0.152 -2.361 0.00 0.00 -0.164 F ATOM 37 F LIG 1 10.108 0.430 -0.560 0.00 0.00 -0.164 F ATOM 38 F LIG 1 9.018 -1.433 -0.857 0.00 0.00 -0.164 F ENDBRANCH 33 35 ENDBRANCH 27 29 BRANCH 23 40 ATOM 39 C LIG 1 1.444 3.438 1.669 0.00 0.00 +0.277 C ATOM 40 O LIG 1 1.017 2.268 0.982 0.00 0.00 -0.495 OA ENDBRANCH 23 40 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 10