REMARK Name = BDB048054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -0.361 -1.196 -0.523 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -0.669 -2.120 -0.232 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 0.954 -0.824 -0.376 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 1.359 0.307 -0.640 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 1.874 -1.928 0.174 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 1.589 -2.152 1.655 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 3.255 -1.532 -0.052 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 3.418 -0.619 -0.474 0.00 0.00 +0.149 HD ATOM 9 C UNK A 0 4.305 -2.419 0.015 0.00 0.00 +0.234 C ATOM 10 O UNK A 0 4.141 -3.604 0.296 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 0 5.668 -1.835 -0.419 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N UNK A 0 5.801 -0.409 -0.025 0.00 0.00 -0.291 N ATOM 13 C UNK A 0 5.757 0.557 -1.025 0.00 0.00 +0.233 C ATOM 14 O UNK A 0 5.340 0.291 -2.155 0.00 0.00 -0.274 OA ATOM 15 C UNK A 0 5.993 -0.103 1.389 0.00 0.00 +0.133 C BRANCH 13 16 ATOM 16 C UNK A 0 6.216 1.977 -0.686 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 N UNK A 0 7.560 1.972 -0.133 0.00 0.00 -0.303 N ATOM 18 H UNK A 0 8.210 1.284 -0.495 0.00 0.00 +0.150 HD ATOM 19 C UNK A 0 8.046 3.070 0.539 0.00 0.00 +0.244 C ATOM 20 O UNK A 0 7.367 4.063 0.776 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C UNK A 0 9.475 3.014 0.953 0.00 0.00 +0.037 A ATOM 22 C UNK A 0 10.168 4.219 1.121 0.00 0.00 +0.013 A ATOM 23 C UNK A 0 11.507 4.211 1.516 0.00 0.00 +0.001 A ATOM 24 C UNK A 0 12.156 3.000 1.756 0.00 0.00 +0.000 A ATOM 25 C UNK A 0 11.467 1.796 1.605 0.00 0.00 +0.001 A ATOM 26 C UNK A 0 10.128 1.801 1.205 0.00 0.00 +0.013 A ENDBRANCH 19 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C UNK A 0 6.825 -2.727 0.084 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C UNK A 0 8.228 -2.251 -0.238 0.00 0.00 -0.045 A ATOM 29 C UNK A 0 8.558 -1.674 -1.473 0.00 0.00 +0.004 A ATOM 30 C UNK A 0 9.866 -1.262 -1.739 0.00 0.00 +0.000 A ATOM 31 C UNK A 0 10.865 -1.443 -0.786 0.00 0.00 +0.000 A ATOM 32 C UNK A 0 10.558 -2.041 0.433 0.00 0.00 +0.000 A ATOM 33 C UNK A 0 9.250 -2.444 0.705 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C UNK A 1 -1.393 -0.278 -0.988 0.00 0.00 +0.159 C BRANCH 34 37 ATOM 35 N UNK A 1 -3.842 -0.006 -0.755 0.00 0.00 -0.302 N ATOM 36 H UNK A 1 -3.749 0.771 -1.405 0.00 0.00 +0.150 HD ATOM 37 C UNK A 1 -2.754 -0.799 -0.479 0.00 0.00 +0.234 C ATOM 38 O UNK A 1 -2.854 -1.843 0.170 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C UNK A 1 -5.203 -0.465 -0.504 0.00 0.00 +0.159 C BRANCH 39 42 ATOM 40 N UNK A 1 -7.146 -0.954 -1.919 0.00 0.00 -0.299 N ATOM 41 H UNK A 1 -7.072 -1.916 -1.600 0.00 0.00 +0.150 HD ATOM 42 C UNK A 1 -6.027 -0.166 -1.767 0.00 0.00 +0.234 C ATOM 43 O UNK A 1 -5.742 0.756 -2.530 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C UNK A 1 -7.986 -0.792 -3.112 0.00 0.00 +0.207 C BRANCH 44 45 ATOM 45 C UNK A 1 -8.817 0.490 -3.016 0.00 0.00 +0.330 C ATOM 46 O UNK A 1 -9.161 1.026 -1.967 0.00 0.00 -0.249 OA BRANCH 45 48 ATOM 47 C UNK A 1 -9.941 2.114 -4.282 0.00 0.00 +0.280 C ATOM 48 O UNK A 1 -9.175 0.908 -4.263 0.00 0.00 -0.467 OA ENDBRANCH 45 48 ENDBRANCH 44 45 BRANCH 44 49 ATOM 49 C UNK A 1 -8.949 -1.973 -3.248 0.00 0.00 +0.189 C BRANCH 49 50 ATOM 50 O UNK A 1 -8.237 -3.197 -3.042 0.00 0.00 -0.393 OA ATOM 51 H UNK A 1 -8.829 -3.922 -3.318 0.00 0.00 +0.209 HD ENDBRANCH 49 50 ENDBRANCH 44 49 ENDBRANCH 40 44 ENDBRANCH 39 42 BRANCH 39 52 ATOM 52 C UNK A 1 -5.838 0.269 0.686 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 1 -5.210 -0.113 2.030 0.00 0.00 +0.000 C BRANCH 53 54 ATOM 54 C UNK A 1 -5.736 0.725 3.204 0.00 0.00 -0.018 C BRANCH 54 55 ATOM 55 C UNK A 1 -7.226 0.505 3.474 0.00 0.00 -0.076 C BRANCH 55 56 ATOM 56 N UNK A 1 -7.756 1.278 4.697 0.00 0.00 +0.374 N ATOM 57 C UNK A 1 -7.586 2.783 4.524 0.00 0.00 -0.093 C ATOM 58 C UNK A 1 -7.072 0.831 5.985 0.00 0.00 -0.093 C ATOM 59 C UNK A 1 -9.254 0.978 4.823 0.00 0.00 -0.093 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 39 52 ENDBRANCH 35 39 ENDBRANCH 34 37 BRANCH 34 60 ATOM 60 C UNK A 1 -1.327 -0.036 -2.507 0.00 0.00 +0.034 C BRANCH 60 61 ATOM 61 C UNK A 1 -1.270 -1.286 -3.415 0.00 0.00 -0.015 C ATOM 62 C UNK A 1 -2.546 -2.126 -3.368 0.00 0.00 +0.007 C ATOM 63 C UNK A 1 -1.006 -0.849 -4.861 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 34 60 ENDBRANCH 1 34 TORSDOF 25