REMARK Name = BDB054514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 0.144 -2.511 -2.256 0.00 0.00 +0.162 C ATOM 2 N UNK A 1 0.967 -2.850 -1.084 0.00 0.00 -0.288 N ATOM 3 C UNK A 1 1.664 -1.989 -0.267 0.00 0.00 +0.239 C ATOM 4 O UNK A 1 2.384 -2.422 0.644 0.00 0.00 -0.273 OA ATOM 5 C UNK A 1 1.183 -4.288 -0.990 0.00 0.00 +0.109 C ATOM 6 C UNK A 1 0.186 -4.900 -1.958 0.00 0.00 +0.021 C ATOM 7 C UNK A 1 0.042 -3.826 -3.031 0.00 0.00 +0.033 C ENDROOT BRANCH 1 10 ATOM 8 N UNK A 1 -1.758 -2.535 -0.686 0.00 0.00 -0.302 N ATOM 9 H UNK A 1 -1.055 -2.922 -0.057 0.00 0.00 +0.150 HD ATOM 10 C UNK A 1 -1.256 -2.003 -1.855 0.00 0.00 +0.234 C ATOM 11 O UNK A 1 -1.914 -1.275 -2.591 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C UNK A 1 -2.895 -1.912 -0.005 0.00 0.00 +0.161 C BRANCH 12 13 ATOM 13 C UNK A 1 -2.233 -1.072 1.110 0.00 0.00 +0.234 C ATOM 14 N UNK A 1 -2.852 0.036 1.611 0.00 0.00 -0.301 N ATOM 15 H UNK A 1 -2.228 0.489 2.273 0.00 0.00 +0.150 HD ATOM 16 O UNK A 1 -1.165 -1.426 1.621 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C UNK A 1 -3.642 1.013 0.826 0.00 0.00 +0.186 C BRANCH 17 18 ATOM 18 C UNK A 1 -2.688 2.101 0.299 0.00 0.00 +0.326 C ATOM 19 O UNK A 1 -2.930 2.909 -0.580 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O UNK A 1 -1.493 2.078 0.926 0.00 0.00 -0.479 OA ATOM 21 H UNK A 1 -0.842 2.591 0.384 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 C UNK A 1 -4.717 1.620 1.735 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C UNK A 1 -5.770 2.440 1.033 0.00 0.00 -0.045 A ATOM 24 C UNK A 1 -6.627 1.853 0.090 0.00 0.00 +0.004 A ATOM 25 C UNK A 1 -7.631 2.607 -0.521 0.00 0.00 +0.000 A ATOM 26 C UNK A 1 -7.789 3.954 -0.196 0.00 0.00 +0.000 A ATOM 27 C UNK A 1 -6.941 4.548 0.738 0.00 0.00 +0.000 A ATOM 28 C UNK A 1 -5.933 3.797 1.344 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 30 ATOM 29 C UNK A 1 -4.371 -3.905 -0.528 0.00 0.00 +0.009 C ATOM 30 C UNK A 1 -3.843 -2.981 0.578 0.00 0.00 +0.012 C ATOM 31 C UNK A 1 -5.036 -2.361 1.312 0.00 0.00 +0.009 C ENDBRANCH 12 30 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 3 32 ATOM 32 C UNK A 1 1.605 -0.472 -0.537 0.00 0.00 +0.185 C BRANCH 32 33 ATOM 33 N UNK A 1 1.858 0.231 0.717 0.00 0.00 -0.302 N ATOM 34 H UNK A 1 2.367 -0.276 1.434 0.00 0.00 +0.150 HD ATOM 35 C UNK A 0 1.596 1.566 0.880 0.00 0.00 +0.214 C ATOM 36 O UNK A 0 0.951 2.238 0.076 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C UNK A 0 2.165 2.160 2.152 0.00 0.00 +0.096 C BRANCH 37 38 ATOM 38 C UNK A 0 3.695 2.106 2.183 0.00 0.00 +0.014 C BRANCH 38 39 ATOM 39 C UNK A 0 4.332 3.020 1.125 0.00 0.00 +0.035 C BRANCH 39 40 ATOM 40 C UNK A 0 5.812 2.784 0.928 0.00 0.00 -0.047 A ATOM 41 C UNK A 0 6.327 2.665 -0.372 0.00 0.00 +0.003 A ATOM 42 C UNK A 0 7.694 2.462 -0.581 0.00 0.00 +0.000 A ATOM 43 C UNK A 0 8.561 2.382 0.507 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 8.061 2.500 1.802 0.00 0.00 +0.000 A ATOM 45 C UNK A 0 6.696 2.710 2.011 0.00 0.00 +0.003 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 46 ATOM 46 C UNK A 1 2.636 -0.072 -1.610 0.00 0.00 +0.204 C BRANCH 46 47 ATOM 47 O UNK A 1 3.961 0.073 -1.097 0.00 0.00 -0.284 OA BRANCH 47 48 ATOM 48 P UNK A 1 4.858 -1.233 -0.875 0.00 0.00 +0.472 P ATOM 49 O UNK A 1 4.549 -2.402 -1.744 0.00 0.00 -0.228 OA BRANCH 48 50 ATOM 50 O UNK A 1 6.352 -0.687 -0.955 0.00 0.00 -0.303 OA ATOM 51 H UNK A 1 6.514 -0.028 -0.254 0.00 0.00 +0.222 HD ENDBRANCH 48 50 BRANCH 48 52 ATOM 52 O UNK A 1 4.741 -1.536 0.687 0.00 0.00 -0.303 OA ATOM 53 H UNK A 1 3.989 -2.151 0.857 0.00 0.00 +0.222 HD ENDBRANCH 48 52 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 32 46 ENDBRANCH 3 32 TORSDOF 20