REMARK Name = BDB048077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 0.617 -0.249 -0.507 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 0.582 0.508 0.172 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 1.751 -0.477 -1.244 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 1.819 -1.336 -2.123 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 2.941 0.435 -0.900 0.00 0.00 +0.156 C ATOM 6 C UNK A 1 2.684 1.853 -1.397 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N UNK A 1 4.129 -0.141 -1.518 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 3.969 -0.825 -2.253 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 5.400 0.165 -1.097 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 5.621 0.991 -0.210 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C UNK A 1 6.528 -0.601 -1.812 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N UNK A 1 7.792 0.034 -1.448 0.00 0.00 -0.300 N ATOM 13 H UNK A 1 7.800 0.494 -0.543 0.00 0.00 +0.150 HD ATOM 14 C UNK A 0 8.950 -0.163 -2.157 0.00 0.00 +0.245 C ATOM 15 O UNK A 0 9.015 -0.878 -3.151 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C UNK A 0 10.167 0.517 -1.634 0.00 0.00 +0.037 A ATOM 17 C UNK A 0 10.094 1.710 -0.901 0.00 0.00 +0.014 A ATOM 18 C UNK A 0 11.263 2.318 -0.431 0.00 0.00 +0.016 A ATOM 19 C UNK A 0 12.515 1.742 -0.691 0.00 0.00 +0.059 A ATOM 20 C UNK A 0 12.585 0.555 -1.432 0.00 0.00 +0.016 A ATOM 21 C UNK A 0 11.418 -0.049 -1.908 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 C UNK A 0 13.786 2.345 -0.202 0.00 0.00 +0.339 C ATOM 23 O UNK A 0 14.872 1.796 -0.292 0.00 0.00 -0.245 OA BRANCH 22 24 ATOM 24 O UNK A 0 13.556 3.567 0.339 0.00 0.00 -0.464 OA ATOM 25 C UNK A 0 14.725 4.212 0.846 0.00 0.00 +0.280 C ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C UNK A 1 6.489 -2.111 -1.509 0.00 0.00 +0.067 C BRANCH 26 27 ATOM 27 C UNK A 1 6.731 -2.475 -0.059 0.00 0.00 -0.045 A ATOM 28 C UNK A 1 8.030 -2.733 0.399 0.00 0.00 +0.004 A ATOM 29 C UNK A 1 8.260 -3.052 1.738 0.00 0.00 +0.000 A ATOM 30 C UNK A 1 7.193 -3.117 2.632 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 5.895 -2.868 2.187 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 5.664 -2.551 0.847 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 -0.641 -0.946 -0.752 0.00 0.00 +0.159 C BRANCH 33 36 ATOM 34 N UNK A 1 -3.044 -0.561 -0.380 0.00 0.00 -0.302 N ATOM 35 H UNK A 1 -3.202 -1.317 -1.042 0.00 0.00 +0.150 HD ATOM 36 C UNK A 1 -1.773 -0.138 -0.088 0.00 0.00 +0.234 C ATOM 37 O UNK A 1 -1.545 0.826 0.645 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C UNK A 1 -4.237 0.085 0.163 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 C UNK A 1 -5.357 -0.968 0.084 0.00 0.00 +0.234 C ATOM 40 N UNK A 1 -6.356 -0.834 1.019 0.00 0.00 -0.299 N ATOM 41 H UNK A 1 -6.172 -0.281 1.852 0.00 0.00 +0.150 HD ATOM 42 O UNK A 1 -5.366 -1.852 -0.773 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C UNK A 1 -7.404 -1.849 1.143 0.00 0.00 +0.207 C BRANCH 43 44 ATOM 44 C UNK A 1 -8.582 -1.264 1.910 0.00 0.00 +0.330 C ATOM 45 O UNK A 1 -8.472 -0.428 2.801 0.00 0.00 -0.249 OA BRANCH 44 46 ATOM 46 O UNK A 1 -9.753 -1.828 1.506 0.00 0.00 -0.467 OA ATOM 47 C UNK A 1 -10.907 -1.344 2.196 0.00 0.00 +0.280 C ENDBRANCH 44 46 ENDBRANCH 43 44 BRANCH 43 48 ATOM 48 C UNK A 1 -6.905 -3.099 1.881 0.00 0.00 +0.189 C BRANCH 48 49 ATOM 49 O UNK A 1 -6.229 -2.768 3.101 0.00 0.00 -0.393 OA ATOM 50 H UNK A 1 -6.874 -2.373 3.716 0.00 0.00 +0.209 HD ENDBRANCH 48 49 ENDBRANCH 43 48 ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 51 ATOM 51 C UNK A 1 -4.570 1.356 -0.633 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C UNK A 1 -5.698 2.207 -0.037 0.00 0.00 +0.004 C BRANCH 52 53 ATOM 53 C UNK A 1 -7.029 2.017 -0.774 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C UNK A 1 -8.144 2.849 -0.123 0.00 0.00 +0.084 C BRANCH 54 55 ATOM 55 N UNK A 1 -9.409 2.752 -0.881 0.00 0.00 -0.303 NA BRANCH 55 57 ATOM 56 C UNK A 1 -9.837 5.161 -1.348 0.00 0.00 +0.020 C ATOM 57 C UNK A 1 -10.279 3.910 -0.593 0.00 0.00 +0.081 C ENDBRANCH 55 57 BRANCH 55 58 ATOM 58 C UNK A 1 -10.107 1.490 -0.574 0.00 0.00 +0.081 C ATOM 59 C UNK A 1 -11.086 1.097 -1.676 0.00 0.00 +0.020 C ENDBRANCH 55 58 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 38 51 ENDBRANCH 34 38 ENDBRANCH 33 36 BRANCH 33 60 ATOM 60 C UNK A 1 -0.610 -2.428 -0.333 0.00 0.00 +0.034 C BRANCH 60 61 ATOM 61 C UNK A 1 -0.002 -2.753 1.049 0.00 0.00 -0.015 C ATOM 62 C UNK A 1 0.100 -4.274 1.212 0.00 0.00 +0.007 C ATOM 63 C UNK A 1 -0.806 -2.175 2.212 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 33 60 ENDBRANCH 1 33 TORSDOF 27