REMARK Name = BDB048052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 0.489 1.420 2.310 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 0.684 2.409 2.362 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 0.988 0.726 1.226 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 0.536 -0.371 0.879 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 2.168 1.382 0.473 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 1.881 2.819 0.057 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 2.386 0.552 -0.710 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 1.663 -0.133 -0.900 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 3.605 0.449 -1.338 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 4.587 1.104 -0.991 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 3.619 -0.522 -2.537 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 4.885 -0.389 -3.239 0.00 0.00 -0.302 N ATOM 13 H UNK A 1 5.722 -0.273 -2.676 0.00 0.00 +0.150 HD ATOM 14 C UNK A 0 5.034 -0.653 -4.578 0.00 0.00 +0.231 C ATOM 15 O UNK A 0 4.080 -0.917 -5.308 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C UNK A 0 6.463 -0.482 -5.109 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 N UNK A 0 7.453 -0.380 -4.043 0.00 0.00 -0.303 N ATOM 18 H UNK A 0 7.756 0.543 -3.761 0.00 0.00 +0.150 HD ATOM 19 C UNK A 0 8.094 -1.498 -3.555 0.00 0.00 +0.244 C ATOM 20 O UNK A 0 7.886 -2.627 -3.982 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C UNK A 0 9.075 -1.276 -2.463 0.00 0.00 +0.037 A ATOM 22 C UNK A 0 8.899 -0.269 -1.506 0.00 0.00 +0.013 A ATOM 23 C UNK A 0 9.838 -0.110 -0.484 0.00 0.00 +0.001 A ATOM 24 C UNK A 0 10.948 -0.954 -0.415 0.00 0.00 +0.000 A ATOM 25 C UNK A 0 11.118 -1.966 -1.361 0.00 0.00 +0.001 A ATOM 26 C UNK A 0 10.180 -2.133 -2.379 0.00 0.00 +0.013 A ENDBRANCH 19 21 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C UNK A 1 3.307 -1.979 -2.146 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C UNK A 1 4.270 -2.583 -1.149 0.00 0.00 -0.045 A ATOM 29 C UNK A 1 4.003 -2.540 0.228 0.00 0.00 +0.004 A ATOM 30 C UNK A 1 4.911 -3.081 1.141 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 6.091 -3.670 0.690 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 6.363 -3.721 -0.675 0.00 0.00 +0.000 A ATOM 33 C UNK A 1 5.455 -3.187 -1.589 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 -0.711 0.928 2.979 0.00 0.00 +0.159 C BRANCH 34 37 ATOM 35 N UNK A 1 -2.997 0.249 2.373 0.00 0.00 -0.302 N ATOM 36 H UNK A 1 -3.071 -0.069 3.335 0.00 0.00 +0.150 HD ATOM 37 C UNK A 1 -1.937 1.070 2.048 0.00 0.00 +0.234 C ATOM 38 O UNK A 1 -1.962 1.819 1.072 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C UNK A 1 -4.241 0.305 1.623 0.00 0.00 +0.159 C BRANCH 39 42 ATOM 40 N UNK A 1 -6.432 1.376 1.875 0.00 0.00 -0.299 N ATOM 41 H UNK A 1 -6.462 1.413 0.861 0.00 0.00 +0.150 HD ATOM 42 C UNK A 1 -5.308 0.947 2.533 0.00 0.00 +0.234 C ATOM 43 O UNK A 1 -5.178 1.017 3.752 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C UNK A 1 -7.584 1.972 2.572 0.00 0.00 +0.207 C BRANCH 44 45 ATOM 45 C UNK A 1 -8.734 1.946 1.565 0.00 0.00 +0.330 C ATOM 46 O UNK A 1 -8.555 1.851 0.351 0.00 0.00 -0.249 OA BRANCH 45 48 ATOM 47 C UNK A 1 -11.066 2.036 1.294 0.00 0.00 +0.280 C ATOM 48 O UNK A 1 -9.942 2.023 2.177 0.00 0.00 -0.467 OA ENDBRANCH 45 48 ENDBRANCH 44 45 BRANCH 44 49 ATOM 49 C UNK A 1 -7.310 3.412 3.014 0.00 0.00 +0.189 C BRANCH 49 50 ATOM 50 O UNK A 1 -8.265 3.836 3.981 0.00 0.00 -0.393 OA ATOM 51 H UNK A 1 -7.977 4.705 4.316 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 -4.698 -1.091 1.170 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 1 -3.607 -2.008 0.596 0.00 0.00 +0.000 C BRANCH 53 54 ATOM 54 C UNK A 1 -2.750 -1.457 -0.547 0.00 0.00 -0.018 C BRANCH 54 55 ATOM 55 C UNK A 1 -3.446 -0.894 -1.788 0.00 0.00 -0.076 C BRANCH 55 56 ATOM 56 N UNK A 1 -4.028 -1.919 -2.779 0.00 0.00 +0.374 N ATOM 57 C UNK A 1 -3.037 -3.027 -3.112 0.00 0.00 -0.093 C ATOM 58 C UNK A 1 -4.337 -1.161 -4.083 0.00 0.00 -0.093 C ATOM 59 C UNK A 1 -5.332 -2.529 -2.288 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 -0.932 1.565 4.360 0.00 0.00 +0.034 C BRANCH 60 61 ATOM 61 C UNK A 1 -1.633 2.942 4.412 0.00 0.00 -0.015 C ATOM 62 C UNK A 1 -1.865 3.336 5.875 0.00 0.00 +0.007 C ATOM 63 C UNK A 1 -0.859 4.052 3.705 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 34 60 ENDBRANCH 1 34 TORSDOF 25