REMARK Name = BDB055267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.800 -0.564 1.238 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.413 -1.388 0.081 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.774 -1.225 -0.087 0.00 0.00 -0.308 N ATOM 4 H LIG 1 3.157 -0.345 0.249 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.736 -2.155 -0.604 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.473 -1.807 -1.244 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 3.420 -0.853 -2.465 0.00 0.00 +0.060 C BRANCH 7 8 ATOM 8 C LIG 1 3.909 0.558 -2.229 0.00 0.00 -0.045 A ATOM 9 C LIG 1 3.015 1.557 -1.812 0.00 0.00 +0.012 A ATOM 10 C LIG 1 3.451 2.867 -1.552 0.00 0.00 -0.018 A ATOM 11 C LIG 1 4.814 3.190 -1.729 0.00 0.00 -0.018 A ATOM 12 C LIG 1 5.248 4.501 -1.468 0.00 0.00 +0.008 A ATOM 13 C LIG 1 4.350 5.478 -1.035 0.00 0.00 +0.001 A ATOM 14 C LIG 1 3.007 5.157 -0.859 0.00 0.00 +0.001 A ATOM 15 C LIG 1 5.702 2.193 -2.159 0.00 0.00 +0.009 A ATOM 16 C LIG 1 2.561 3.861 -1.116 0.00 0.00 +0.008 A ATOM 17 C LIG 1 5.255 0.892 -2.406 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 4.918 -2.240 -0.866 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 5.568 -1.224 -0.098 0.00 0.00 -0.387 OA ATOM 20 H LIG 1 5.084 -1.149 0.744 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 4.933 -3.588 -0.098 0.00 0.00 +0.145 C BRANCH 21 22 ATOM 22 O LIG 1 4.477 -4.638 -0.953 0.00 0.00 -0.389 OA ATOM 23 H LIG 1 5.197 -4.863 -1.568 0.00 0.00 +0.210 HD ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 6.332 -3.934 0.447 0.00 0.00 +0.037 C BRANCH 24 25 ATOM 25 C LIG 1 6.433 -5.312 1.135 0.00 0.00 -0.015 C ATOM 26 C LIG 1 5.507 -5.428 2.347 0.00 0.00 +0.007 C ATOM 27 C LIG 1 7.880 -5.569 1.565 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 21 ENDBRANCH 6 18 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 -0.587 -0.321 0.846 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -1.144 -1.153 0.682 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -0.928 0.809 0.140 0.00 0.00 +0.232 C ATOM 31 O LIG 1 -0.138 1.722 -0.103 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.381 0.848 -0.365 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N LIG 1 -2.770 2.290 -0.450 0.00 0.00 -0.168 NA ATOM 34 H LIG 1 -1.965 2.829 -0.792 0.00 0.00 +0.150 HD BRANCH 33 35 ATOM 35 S LIG 1 -3.220 2.987 1.013 0.00 0.00 +0.098 S ATOM 36 O LIG 1 -3.171 4.418 0.844 0.00 0.00 -0.141 OA ATOM 37 O LIG 1 -2.521 2.313 2.080 0.00 0.00 -0.141 OA BRANCH 35 38 ATOM 38 N LIG 1 -4.835 2.506 1.054 0.00 0.00 -0.164 NA ATOM 39 C LIG 1 -5.419 2.528 2.435 0.00 0.00 +0.126 C ATOM 40 C LIG 1 -6.957 2.545 2.388 0.00 0.00 +0.101 C ATOM 41 N LIG 1 -7.503 3.763 1.750 0.00 0.00 -0.303 NA ATOM 42 C LIG 1 -8.851 3.514 1.246 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -6.603 4.263 0.687 0.00 0.00 +0.101 C ATOM 44 C LIG 1 -5.721 3.177 0.044 0.00 0.00 +0.126 C ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 45 ATOM 45 C LIG 1 -2.432 0.209 -1.765 0.00 0.00 +0.033 C BRANCH 45 46 ATOM 46 C LIG 1 -3.700 -0.631 -2.017 0.00 0.00 -0.009 C ATOM 47 C LIG 1 -4.989 0.199 -1.897 0.00 0.00 +0.003 C ATOM 48 C LIG 1 -6.178 -0.380 -2.667 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -6.067 -1.888 -2.836 0.00 0.00 +0.000 C ATOM 50 C LIG 1 -4.810 -2.273 -3.614 0.00 0.00 +0.000 C ATOM 51 C LIG 1 -3.630 -1.323 -3.384 0.00 0.00 +0.003 C ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 52 ATOM 52 C LIG 1 0.874 -1.327 2.582 0.00 0.00 +0.015 C ATOM 53 C LIG 1 2.321 -1.525 3.052 0.00 0.00 +0.010 C BRANCH 52 55 ATOM 54 C LIG 1 0.440 0.768 4.043 0.00 0.00 +0.004 C ATOM 55 C LIG 1 0.035 -0.659 3.698 0.00 0.00 +0.002 C ENDBRANCH 52 55 ENDBRANCH 1 52 TORSDOF 19