REMARK Name = BDB048069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -0.365 -0.526 -2.501 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -0.626 -1.505 -2.419 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 0.786 -0.128 -1.859 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 1.041 1.047 -1.595 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 1.748 -1.271 -1.492 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 1.235 -2.017 -0.265 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 3.059 -0.680 -1.252 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 3.071 0.315 -1.040 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 4.219 -1.412 -1.282 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 4.239 -2.624 -1.498 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 5.506 -0.591 -1.094 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 6.552 -1.520 -0.667 0.00 0.00 -0.302 N ATOM 13 H UNK A 1 6.525 -2.445 -1.088 0.00 0.00 +0.150 HD ATOM 14 C UNK A 0 7.235 -1.351 0.513 0.00 0.00 +0.231 C ATOM 15 O UNK A 0 7.088 -0.377 1.251 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C UNK A 0 8.189 -2.496 0.851 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 N UNK A 0 9.085 -2.082 1.912 0.00 0.00 -0.303 N ATOM 18 H UNK A 0 8.829 -1.232 2.406 0.00 0.00 +0.150 HD ATOM 19 C UNK A 0 10.044 -2.932 2.405 0.00 0.00 +0.244 C ATOM 20 O UNK A 0 10.216 -4.066 1.969 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C UNK A 0 10.869 -2.422 3.536 0.00 0.00 +0.037 A ATOM 22 C UNK A 0 11.466 -3.353 4.396 0.00 0.00 +0.013 A ATOM 23 C UNK A 0 12.253 -2.921 5.465 0.00 0.00 +0.001 A ATOM 24 C UNK A 0 12.455 -1.557 5.675 0.00 0.00 +0.000 A ATOM 25 C UNK A 0 11.877 -0.625 4.814 0.00 0.00 +0.001 A ATOM 26 C UNK A 0 11.088 -1.054 3.743 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 5.852 0.094 -2.425 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C UNK A 1 7.060 0.998 -2.342 0.00 0.00 -0.045 A ATOM 29 C UNK A 1 8.297 0.579 -2.852 0.00 0.00 +0.004 A ATOM 30 C UNK A 1 9.415 1.409 -2.766 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 9.309 2.663 -2.170 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 8.085 3.088 -1.657 0.00 0.00 +0.000 A ATOM 33 C UNK A 1 6.964 2.261 -1.742 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 -1.486 0.390 -2.680 0.00 0.00 +0.159 C BRANCH 34 37 ATOM 35 N UNK A 1 -3.553 0.858 -1.432 0.00 0.00 -0.302 N ATOM 36 H UNK A 1 -3.554 1.746 -1.927 0.00 0.00 +0.150 HD ATOM 37 C UNK A 1 -2.587 -0.078 -1.702 0.00 0.00 +0.234 C ATOM 38 O UNK A 1 -2.612 -1.222 -1.248 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C UNK A 1 -4.762 0.548 -0.679 0.00 0.00 +0.159 C BRANCH 39 40 ATOM 40 C UNK A 1 -5.929 1.322 -1.327 0.00 0.00 +0.234 C ATOM 41 N UNK A 1 -7.185 0.909 -0.934 0.00 0.00 -0.299 N ATOM 42 H UNK A 1 -7.248 0.415 -0.046 0.00 0.00 +0.150 HD ATOM 43 O UNK A 1 -5.744 2.228 -2.140 0.00 0.00 -0.274 OA BRANCH 41 44 ATOM 44 C UNK A 1 -8.380 1.659 -1.340 0.00 0.00 +0.207 C BRANCH 44 45 ATOM 45 C UNK A 1 -8.692 2.688 -0.252 0.00 0.00 +0.330 C ATOM 46 O UNK A 1 -8.483 2.505 0.944 0.00 0.00 -0.249 OA BRANCH 45 47 ATOM 47 O UNK A 1 -9.250 3.808 -0.788 0.00 0.00 -0.467 OA ATOM 48 C UNK A 1 -9.586 4.809 0.174 0.00 0.00 +0.280 C ENDBRANCH 45 47 ENDBRANCH 44 45 BRANCH 44 49 ATOM 49 C UNK A 1 -9.583 0.726 -1.503 0.00 0.00 +0.189 C BRANCH 49 50 ATOM 50 O UNK A 1 -10.571 1.276 -2.370 0.00 0.00 -0.393 OA ATOM 51 H UNK A 1 -10.174 1.372 -3.256 0.00 0.00 +0.209 HD ENDBRANCH 49 50 ENDBRANCH 44 49 ENDBRANCH 41 44 ENDBRANCH 39 40 BRANCH 39 52 ATOM 52 C UNK A 1 -4.621 0.912 0.805 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 1 -4.055 -0.255 1.621 0.00 0.00 +0.004 C BRANCH 53 54 ATOM 54 C UNK A 1 -4.183 -0.083 3.141 0.00 0.00 +0.015 C BRANCH 54 55 ATOM 55 C UNK A 1 -5.603 0.208 3.658 0.00 0.00 +0.084 C BRANCH 55 56 ATOM 56 N UNK A 1 -6.661 -0.643 3.080 0.00 0.00 -0.303 NA BRANCH 56 58 ATOM 57 C UNK A 1 -6.744 -2.430 4.907 0.00 0.00 +0.020 C ATOM 58 C UNK A 1 -6.524 -2.065 3.441 0.00 0.00 +0.081 C ENDBRANCH 56 58 BRANCH 56 59 ATOM 59 C UNK A 1 -7.985 -0.075 3.391 0.00 0.00 +0.081 C ATOM 60 C UNK A 1 -9.126 -0.749 2.636 0.00 0.00 +0.020 C ENDBRANCH 56 59 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 39 52 ENDBRANCH 35 39 ENDBRANCH 34 37 BRANCH 34 61 ATOM 61 C UNK A 1 -2.039 0.353 -4.113 0.00 0.00 +0.034 C BRANCH 61 62 ATOM 62 C UNK A 1 -1.189 1.033 -5.208 0.00 0.00 -0.015 C ATOM 63 C UNK A 1 -0.923 2.509 -4.912 0.00 0.00 +0.007 C ATOM 64 C UNK A 1 0.120 0.301 -5.501 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 34 61 ENDBRANCH 1 34 TORSDOF 27