REMARK Name = BDB054453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.715 -1.018 -0.320 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.540 -1.337 -1.007 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.599 -1.791 -0.325 0.00 0.00 -0.040 A ATOM 4 C LIG 1 -0.545 -1.920 1.068 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.624 -1.603 1.759 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.753 -1.154 1.068 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.742 -0.588 -1.115 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.962 -0.229 -0.463 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 4.958 0.213 -1.532 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 6.301 3.314 -1.437 0.00 0.00 +0.088 C ATOM 11 C LIG 1 6.734 2.002 -0.926 0.00 0.00 +0.126 A ATOM 12 C LIG 1 6.221 0.723 -0.945 0.00 0.00 +0.086 A ATOM 13 N LIG 1 7.085 -0.126 -0.290 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 8.082 0.650 0.093 0.00 0.00 +0.228 A ATOM 15 O LIG 1 7.928 1.965 -0.263 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 9.294 0.301 0.830 0.00 0.00 +0.037 A ATOM 17 C LIG 1 10.264 1.259 1.163 0.00 0.00 +0.013 A ATOM 18 C LIG 1 11.414 0.896 1.870 0.00 0.00 +0.001 A ATOM 19 C LIG 1 11.608 -0.429 2.254 0.00 0.00 +0.000 A ATOM 20 C LIG 1 10.656 -1.393 1.931 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.507 -1.029 1.223 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -1.865 -2.124 -1.080 0.00 0.00 +0.068 C BRANCH 22 23 ATOM 23 C LIG 1 -2.971 -1.110 -0.877 0.00 0.00 -0.037 C ATOM 24 C LIG 1 -2.748 0.288 -1.414 0.00 0.00 +0.126 C ATOM 25 C LIG 1 -3.687 1.300 -0.750 0.00 0.00 +0.038 C ATOM 26 C LIG 1 -5.108 0.762 -0.624 0.00 0.00 +0.117 C ATOM 27 N LIG 1 -5.161 -0.576 -0.033 0.00 0.00 -0.244 N ATOM 28 C LIG 1 -6.332 -1.037 0.581 0.00 0.00 +0.407 C ATOM 29 O LIG 1 -6.469 -2.159 1.061 0.00 0.00 -0.226 OA ATOM 30 C LIG 1 -4.103 -1.447 -0.234 0.00 0.00 +0.081 C BRANCH 24 31 ATOM 31 C LIG 1 -2.927 0.307 -2.925 0.00 0.00 +0.312 C ATOM 32 O LIG 1 -3.954 0.523 -3.546 0.00 0.00 -0.250 OA BRANCH 31 33 ATOM 33 O LIG 1 -1.784 0.035 -3.590 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 -2.046 0.065 -4.534 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 24 31 BRANCH 28 35 ATOM 35 O LIG 1 -7.324 -0.101 0.586 0.00 0.00 -0.450 OA BRANCH 35 36 ATOM 36 C LIG 1 -8.554 -0.533 1.182 0.00 0.00 +0.236 C BRANCH 36 37 ATOM 37 C LIG 1 -9.581 0.602 1.084 0.00 0.00 +0.021 C ATOM 38 C LIG 1 -10.864 0.227 1.820 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -9.886 0.952 -0.375 0.00 0.00 +0.010 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 12