REMARK Name = BDB056827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.497 1.392 -0.670 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.545 1.213 0.896 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.431 0.028 1.345 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.853 0.367 1.363 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.894 -0.410 0.860 0.00 0.00 +0.220 C ATOM 6 O LIG 1 5.059 -0.011 0.921 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 3.224 1.571 2.110 0.00 0.00 +0.108 C ATOM 8 C LIG 1 2.022 2.294 2.708 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.953 2.517 1.642 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 3.563 -1.765 0.233 0.00 0.00 +0.089 C ATOM 11 C LIG 1 3.240 -2.798 1.328 0.00 0.00 +0.093 C ATOM 12 N LIG 1 3.334 -4.200 0.898 0.00 0.00 -0.315 NA ATOM 13 H LIG 1 2.637 -4.765 1.381 0.00 0.00 +0.122 HD ATOM 14 C LIG 1 3.217 -4.356 -0.546 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.363 -3.638 -1.263 0.00 0.00 +0.016 C ATOM 16 C LIG 1 4.717 -2.287 -0.631 0.00 0.00 +0.015 C ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 18 ATOM 17 C LIG 1 -0.802 -0.835 -1.267 0.00 0.00 +0.023 A ATOM 18 C LIG 1 0.260 0.088 -1.482 0.00 0.00 -0.005 A ATOM 19 C LIG 1 1.169 -0.204 -2.537 0.00 0.00 +0.007 A ATOM 20 C LIG 1 1.073 -1.354 -3.322 0.00 0.00 +0.003 A ATOM 21 C LIG 1 0.052 -2.256 -3.088 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -0.867 -1.991 -2.080 0.00 0.00 +0.131 A ATOM 23 F LIG 1 -1.850 -2.887 -1.890 0.00 0.00 -0.205 F BRANCH 17 26 ATOM 24 C LIG 1 -2.810 -1.296 1.921 0.00 0.00 -0.047 A ATOM 25 C LIG 1 -1.798 -1.404 0.956 0.00 0.00 +0.012 A ATOM 26 C LIG 1 -1.860 -0.689 -0.254 0.00 0.00 -0.015 A ATOM 27 C LIG 1 -2.998 0.089 -0.506 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -4.014 0.200 0.444 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.918 -0.485 1.654 0.00 0.00 +0.003 A BRANCH 24 31 ATOM 30 C LIG 1 -3.304 -3.477 3.056 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -2.724 -2.079 3.207 0.00 0.00 +0.032 C ENDBRANCH 24 31 ENDBRANCH 17 26 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 O LIG 1 1.774 1.945 -1.062 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 2.465 1.502 -0.536 0.00 0.00 +0.211 HD ENDBRANCH 1 32 BRANCH 1 34 ATOM 34 C LIG 1 -0.539 2.488 -1.053 0.00 0.00 +0.041 C BRANCH 34 35 ATOM 35 C LIG 1 -0.679 2.752 -2.562 0.00 0.00 +0.022 C BRANCH 35 36 ATOM 36 C LIG 1 -1.606 3.928 -2.869 0.00 0.00 +0.107 C BRANCH 36 37 ATOM 37 N LIG 1 -2.986 3.635 -2.554 0.00 0.00 -0.281 N ATOM 38 H LIG 1 -3.546 3.079 -3.184 0.00 0.00 +0.152 HD ATOM 39 C LIG 1 -3.600 4.050 -1.413 0.00 0.00 +0.400 C ATOM 40 O LIG 1 -3.090 4.724 -0.532 0.00 0.00 -0.226 OA BRANCH 39 41 ATOM 41 O LIG 1 -4.873 3.584 -1.405 0.00 0.00 -0.454 OA ATOM 42 C LIG 1 -5.620 3.971 -0.251 0.00 0.00 +0.282 C ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11