REMARK Name = BDB048064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -0.645 -1.608 -0.814 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -0.708 -1.116 0.073 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 0.127 -1.039 -1.802 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 0.051 -1.360 -2.987 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 1.098 0.052 -1.307 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 0.343 1.361 -1.137 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 2.185 0.171 -2.280 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 2.062 -0.413 -3.107 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 3.509 0.315 -1.957 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 4.360 -0.208 -2.680 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 3.889 1.196 -0.753 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 5.154 0.722 -0.204 0.00 0.00 -0.300 N ATOM 13 H UNK A 1 5.841 0.436 -0.895 0.00 0.00 +0.150 HD ATOM 14 C UNK A 0 5.556 1.077 1.063 0.00 0.00 +0.245 C ATOM 15 O UNK A 0 4.840 1.713 1.830 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C UNK A 0 6.941 0.697 1.459 0.00 0.00 +0.037 A ATOM 17 C UNK A 0 7.634 -0.354 0.854 0.00 0.00 +0.013 A ATOM 18 C UNK A 0 8.935 -0.672 1.266 0.00 0.00 +0.005 A ATOM 19 C UNK A 0 9.577 0.045 2.289 0.00 0.00 -0.042 A ATOM 20 C UNK A 0 8.854 1.091 2.894 0.00 0.00 +0.005 A ATOM 21 C UNK A 0 7.555 1.411 2.490 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C UNK A 0 11.007 -0.276 2.760 0.00 0.00 -0.013 C ATOM 23 C UNK A 0 11.668 -1.446 1.999 0.00 0.00 +0.015 C ATOM 24 C UNK A 0 11.908 0.963 2.565 0.00 0.00 +0.015 C ATOM 25 C UNK A 0 10.988 -0.657 4.256 0.00 0.00 +0.015 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C UNK A 1 3.912 2.688 -1.154 0.00 0.00 +0.067 C BRANCH 26 27 ATOM 27 C UNK A 1 5.141 3.131 -1.917 0.00 0.00 -0.045 A ATOM 28 C UNK A 1 6.204 3.745 -1.240 0.00 0.00 +0.004 A ATOM 29 C UNK A 1 7.353 4.138 -1.926 0.00 0.00 +0.000 A ATOM 30 C UNK A 1 7.452 3.921 -3.299 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 6.400 3.314 -3.984 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 5.250 2.922 -3.297 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C UNK A 1 -1.821 -2.409 -1.141 0.00 0.00 +0.159 C BRANCH 33 36 ATOM 34 N UNK A 1 -4.226 -1.886 -1.264 0.00 0.00 -0.302 N ATOM 35 H UNK A 1 -4.255 -2.488 -2.082 0.00 0.00 +0.150 HD ATOM 36 C UNK A 1 -3.026 -1.564 -0.682 0.00 0.00 +0.234 C ATOM 37 O UNK A 1 -2.921 -0.702 0.193 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C UNK A 1 -5.451 -1.156 -0.941 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 C UNK A 1 -6.607 -2.082 -1.359 0.00 0.00 +0.233 C ATOM 40 N UNK A 1 -7.653 -2.142 -0.462 0.00 0.00 -0.312 N ATOM 41 H UNK A 1 -7.469 -1.841 0.488 0.00 0.00 +0.149 HD ATOM 42 O UNK A 1 -6.583 -2.719 -2.411 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C UNK A 1 -8.768 -3.040 -0.695 0.00 0.00 +0.132 C BRANCH 43 44 ATOM 44 C UNK A 1 -9.935 -2.785 0.256 0.00 0.00 +0.174 C BRANCH 44 45 ATOM 45 O UNK A 1 -11.007 -3.685 0.010 0.00 0.00 -0.393 OA ATOM 46 H UNK A 1 -10.672 -4.592 0.124 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 47 ATOM 47 C UNK A 1 -5.502 0.188 -1.690 0.00 0.00 +0.032 C BRANCH 47 48 ATOM 48 C UNK A 1 -6.142 1.323 -0.879 0.00 0.00 +0.004 C BRANCH 48 49 ATOM 49 C UNK A 1 -7.671 1.333 -0.938 0.00 0.00 +0.015 C BRANCH 49 50 ATOM 50 C UNK A 1 -8.283 2.490 -0.132 0.00 0.00 +0.084 C BRANCH 50 51 ATOM 51 N UNK A 1 -7.963 2.478 1.308 0.00 0.00 -0.303 NA BRANCH 51 52 ATOM 52 C UNK A 1 -8.373 3.757 1.917 0.00 0.00 +0.081 C ATOM 53 C UNK A 1 -7.948 3.924 3.372 0.00 0.00 +0.020 C ENDBRANCH 51 52 BRANCH 51 55 ATOM 54 C UNK A 1 -9.963 1.090 2.055 0.00 0.00 +0.020 C ATOM 55 C UNK A 1 -8.451 1.291 2.023 0.00 0.00 +0.081 C ENDBRANCH 51 55 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 38 47 ENDBRANCH 34 38 ENDBRANCH 33 36 BRANCH 33 56 ATOM 56 C UNK A 1 -1.843 -3.750 -0.395 0.00 0.00 +0.034 C BRANCH 56 57 ATOM 57 C UNK A 1 -0.852 -4.834 -0.869 0.00 0.00 -0.015 C ATOM 58 C UNK A 1 -1.005 -5.162 -2.354 0.00 0.00 +0.007 C ATOM 59 C UNK A 1 0.604 -4.511 -0.537 0.00 0.00 +0.007 C ENDBRANCH 56 57 ENDBRANCH 33 56 ENDBRANCH 1 33 TORSDOF 24