REMARK Name = BDB054513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -1.668 1.313 -2.028 0.00 0.00 +0.162 C ATOM 2 N UNK A 1 -0.276 0.979 -2.343 0.00 0.00 -0.288 N ATOM 3 C UNK A 1 0.690 0.870 -1.360 0.00 0.00 +0.239 C ATOM 4 O UNK A 1 0.424 1.061 -0.167 0.00 0.00 -0.273 OA ATOM 5 C UNK A 1 -0.050 0.978 -3.780 0.00 0.00 +0.109 C ATOM 6 C UNK A 1 -1.420 1.218 -4.405 0.00 0.00 +0.021 C ATOM 7 C UNK A 1 -2.188 1.958 -3.316 0.00 0.00 +0.033 C ENDROOT BRANCH 1 10 ATOM 8 N UNK A 1 -1.897 -0.653 -0.574 0.00 0.00 -0.302 N ATOM 9 H UNK A 1 -1.271 -0.083 -0.001 0.00 0.00 +0.150 HD ATOM 10 C UNK A 1 -2.450 0.032 -1.641 0.00 0.00 +0.234 C ATOM 11 O UNK A 1 -3.488 -0.322 -2.201 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C UNK A 1 -2.676 -1.642 0.160 0.00 0.00 +0.161 C BRANCH 12 13 ATOM 13 C UNK A 1 -3.377 -0.903 1.321 0.00 0.00 +0.234 C ATOM 14 N UNK A 1 -4.466 -1.562 1.849 0.00 0.00 -0.301 N ATOM 15 H UNK A 1 -4.778 -2.436 1.440 0.00 0.00 +0.150 HD ATOM 16 O UNK A 1 -2.972 0.174 1.754 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C UNK A 1 -5.358 -0.921 2.816 0.00 0.00 +0.186 C BRANCH 17 18 ATOM 18 C UNK A 1 -5.888 -2.014 3.733 0.00 0.00 +0.326 C ATOM 19 O UNK A 1 -6.068 -3.188 3.433 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O UNK A 1 -6.210 -1.562 4.966 0.00 0.00 -0.479 OA ATOM 21 H UNK A 1 -6.534 -2.364 5.438 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 C UNK A 1 -6.558 -0.243 2.138 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C UNK A 1 -6.207 0.990 1.341 0.00 0.00 -0.045 A ATOM 24 C UNK A 1 -6.031 2.224 1.985 0.00 0.00 +0.004 A ATOM 25 C UNK A 1 -5.679 3.358 1.255 0.00 0.00 +0.000 A ATOM 26 C UNK A 1 -5.498 3.270 -0.127 0.00 0.00 +0.000 A ATOM 27 C UNK A 1 -5.671 2.048 -0.777 0.00 0.00 +0.000 A ATOM 28 C UNK A 1 -6.024 0.914 -0.049 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 -0.627 -2.381 1.523 0.00 0.00 +0.009 C ATOM 30 C UNK A 1 -1.817 -2.819 0.671 0.00 0.00 +0.012 C ATOM 31 C UNK A 1 -1.329 -3.677 -0.501 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 2.097 0.429 -1.788 0.00 0.00 +0.185 C BRANCH 32 33 ATOM 33 N UNK A 1 3.039 0.757 -0.720 0.00 0.00 -0.302 N ATOM 34 H UNK A 1 2.639 1.121 0.141 0.00 0.00 +0.150 HD ATOM 35 C UNK A 0 4.402 0.638 -0.862 0.00 0.00 +0.214 C ATOM 36 O UNK A 0 4.943 0.203 -1.875 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C UNK A 0 5.142 1.083 0.383 0.00 0.00 +0.100 C BRANCH 37 38 ATOM 38 C UNK A 0 6.660 0.973 0.242 0.00 0.00 +0.044 C BRANCH 38 39 ATOM 39 C UNK A 0 7.340 1.351 1.537 0.00 0.00 -0.047 A ATOM 40 C UNK A 0 7.592 0.377 2.514 0.00 0.00 +0.003 A ATOM 41 C UNK A 0 8.167 0.730 3.739 0.00 0.00 +0.000 A ATOM 42 C UNK A 0 8.495 2.064 3.992 0.00 0.00 +0.000 A ATOM 43 C UNK A 0 8.255 3.042 3.021 0.00 0.00 +0.000 A ATOM 44 C UNK A 0 7.676 2.687 1.802 0.00 0.00 +0.003 A ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 45 ATOM 45 C UNK A 1 2.080 -1.071 -2.107 0.00 0.00 +0.204 C BRANCH 45 46 ATOM 46 O UNK A 1 2.623 -1.239 -3.411 0.00 0.00 -0.284 OA BRANCH 46 47 ATOM 47 P UNK A 1 3.562 -2.497 -3.721 0.00 0.00 +0.472 P ATOM 48 O UNK A 1 3.916 -2.691 -5.156 0.00 0.00 -0.228 OA BRANCH 47 49 ATOM 49 O UNK A 1 2.733 -3.733 -3.137 0.00 0.00 -0.303 OA ATOM 50 H UNK A 1 2.879 -4.510 -3.707 0.00 0.00 +0.222 HD ENDBRANCH 47 49 BRANCH 47 51 ATOM 51 O UNK A 1 4.808 -2.372 -2.720 0.00 0.00 -0.303 OA ATOM 52 H UNK A 1 5.287 -1.517 -2.873 0.00 0.00 +0.222 HD ENDBRANCH 47 51 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 32 45 ENDBRANCH 3 32 TORSDOF 19