REMARK Name = BDB048055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 0.034 -0.438 -0.087 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -0.056 -0.095 -1.041 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 1.084 -1.260 0.246 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 1.344 -1.560 1.410 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 1.855 -1.832 -0.957 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 1.243 -3.166 -1.359 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 3.252 -1.991 -0.578 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 3.433 -2.654 0.169 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 4.124 -0.929 -0.716 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 3.817 0.076 -1.359 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 5.530 -1.131 -0.093 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 6.394 -0.025 -0.527 0.00 0.00 -0.302 N ATOM 13 H UNK A 1 6.624 -0.008 -1.517 0.00 0.00 +0.150 HD ATOM 14 C UNK A 0 6.334 1.237 0.033 0.00 0.00 +0.231 C ATOM 15 O UNK A 0 5.775 1.484 1.098 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C UNK A 0 7.119 2.311 -0.735 0.00 0.00 +0.203 C BRANCH 16 17 ATOM 17 N UNK A 0 7.421 1.925 -2.125 0.00 0.00 -0.292 N ATOM 18 C UNK A 0 8.689 1.585 -2.593 0.00 0.00 +0.247 C ATOM 19 O UNK A 0 8.951 1.409 -3.780 0.00 0.00 -0.270 OA ATOM 20 C UNK A 0 6.374 2.166 -3.109 0.00 0.00 +0.133 C BRANCH 18 21 ATOM 21 C UNK A 0 9.787 1.431 -1.620 0.00 0.00 +0.037 A ATOM 22 C UNK A 0 9.867 0.288 -0.821 0.00 0.00 +0.013 A ATOM 23 C UNK A 0 10.905 0.168 0.101 0.00 0.00 +0.001 A ATOM 24 C UNK A 0 11.865 1.177 0.208 0.00 0.00 +0.000 A ATOM 25 C UNK A 0 11.792 2.307 -0.608 0.00 0.00 +0.001 A ATOM 26 C UNK A 0 10.756 2.435 -1.533 0.00 0.00 +0.013 A ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C UNK A 1 5.508 -1.337 1.434 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C UNK A 1 5.292 -2.771 1.871 0.00 0.00 -0.045 A ATOM 29 C UNK A 1 6.227 -3.765 1.552 0.00 0.00 +0.004 A ATOM 30 C UNK A 1 6.020 -5.086 1.952 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 4.882 -5.425 2.680 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 3.954 -4.443 3.017 0.00 0.00 +0.000 A ATOM 33 C UNK A 1 4.160 -3.121 2.621 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 -0.746 0.266 0.929 0.00 0.00 +0.159 C BRANCH 34 37 ATOM 35 N UNK A 1 -3.163 0.750 1.083 0.00 0.00 -0.302 N ATOM 36 H UNK A 1 -3.059 0.499 2.060 0.00 0.00 +0.150 HD ATOM 37 C UNK A 1 -2.071 0.652 0.246 0.00 0.00 +0.234 C ATOM 38 O UNK A 1 -2.147 0.864 -0.965 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C UNK A 1 -4.497 1.081 0.576 0.00 0.00 +0.159 C BRANCH 39 42 ATOM 40 N UNK A 1 -4.926 -1.325 0.327 0.00 0.00 -0.299 N ATOM 41 H UNK A 1 -4.699 -1.377 1.314 0.00 0.00 +0.150 HD ATOM 42 C UNK A 1 -5.021 -0.096 -0.287 0.00 0.00 +0.234 C ATOM 43 O UNK A 1 -5.583 0.046 -1.371 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C UNK A 1 -5.502 -2.540 -0.255 0.00 0.00 +0.207 C BRANCH 44 45 ATOM 45 C UNK A 1 -7.031 -2.563 -0.067 0.00 0.00 +0.330 C ATOM 46 O UNK A 1 -7.719 -1.599 0.259 0.00 0.00 -0.249 OA BRANCH 45 48 ATOM 47 C UNK A 1 -8.952 -3.907 -0.241 0.00 0.00 +0.280 C ATOM 48 O UNK A 1 -7.539 -3.782 -0.410 0.00 0.00 -0.467 OA ENDBRANCH 45 48 ENDBRANCH 44 45 BRANCH 44 49 ATOM 49 C UNK A 1 -4.837 -3.763 0.391 0.00 0.00 +0.189 C BRANCH 49 50 ATOM 50 O UNK A 1 -4.844 -3.619 1.817 0.00 0.00 -0.393 OA ATOM 51 H UNK A 1 -4.449 -4.433 2.184 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 -4.542 2.444 -0.141 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 1 -5.840 3.234 0.092 0.00 0.00 +0.000 C BRANCH 53 54 ATOM 54 C UNK A 1 -7.126 2.626 -0.481 0.00 0.00 -0.018 C BRANCH 54 55 ATOM 55 C UNK A 1 -7.161 2.648 -2.013 0.00 0.00 -0.076 C BRANCH 55 56 ATOM 56 N UNK A 1 -8.452 2.052 -2.614 0.00 0.00 +0.374 N ATOM 57 C UNK A 1 -8.600 0.576 -2.248 0.00 0.00 -0.093 C ATOM 58 C UNK A 1 -9.687 2.814 -2.171 0.00 0.00 -0.093 C ATOM 59 C UNK A 1 -8.335 2.147 -4.137 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 0.014 1.506 1.429 0.00 0.00 +0.034 C BRANCH 60 61 ATOM 61 C UNK A 1 -0.605 2.237 2.637 0.00 0.00 -0.015 C ATOM 62 C UNK A 1 0.226 3.484 2.964 0.00 0.00 +0.007 C ATOM 63 C UNK A 1 -0.695 1.347 3.878 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 34 60 ENDBRANCH 1 34 TORSDOF 25