REMARK Name = BDB048061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.211 0.325 0.580 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 0.977 -0.129 1.307 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 0.951 -1.093 1.633 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 2.009 0.691 1.679 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 2.051 1.891 1.413 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 1 3.121 0.002 2.490 0.00 0.00 +0.156 C ATOM 7 C UNK A 1 2.651 -0.250 3.918 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 N UNK A 1 4.288 0.876 2.452 0.00 0.00 -0.303 N ATOM 9 H UNK A 1 4.109 1.843 2.196 0.00 0.00 +0.149 HD ATOM 10 C UNK A 1 5.561 0.422 2.710 0.00 0.00 +0.234 C ATOM 11 O UNK A 1 5.765 -0.734 3.073 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C UNK A 1 6.675 1.484 2.554 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 N UNK A 1 7.968 1.030 3.090 0.00 0.00 -0.300 N ATOM 14 H UNK A 1 8.136 1.249 4.064 0.00 0.00 +0.150 HD ATOM 15 C UNK A 0 8.978 0.249 2.597 0.00 0.00 +0.245 C ATOM 16 O UNK A 0 9.976 0.046 3.284 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C UNK A 0 8.937 -0.314 1.238 0.00 0.00 +0.037 A ATOM 18 C UNK A 0 8.011 -1.288 0.874 0.00 0.00 +0.013 A ATOM 19 C UNK A 0 8.022 -1.817 -0.423 0.00 0.00 +0.005 A ATOM 20 C UNK A 0 8.973 -1.405 -1.373 0.00 0.00 -0.042 A ATOM 21 C UNK A 0 9.929 -0.454 -0.964 0.00 0.00 +0.005 A ATOM 22 C UNK A 0 9.921 0.077 0.330 0.00 0.00 +0.013 A BRANCH 20 23 ATOM 23 C UNK A 0 9.014 -1.971 -2.805 0.00 0.00 -0.013 C ATOM 24 C UNK A 0 8.861 -0.820 -3.822 0.00 0.00 +0.015 C ATOM 25 C UNK A 0 7.895 -2.995 -3.103 0.00 0.00 +0.015 C ATOM 26 C UNK A 0 10.362 -2.686 -3.041 0.00 0.00 +0.015 C ENDBRANCH 20 23 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C UNK A 1 6.708 2.124 1.151 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C UNK A 1 7.370 3.485 1.128 0.00 0.00 -0.045 A ATOM 29 C UNK A 1 8.617 3.664 0.516 0.00 0.00 +0.004 A ATOM 30 C UNK A 1 9.227 4.920 0.501 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 8.595 6.010 1.094 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 7.349 5.849 1.694 0.00 0.00 +0.000 A ATOM 33 C UNK A 1 6.737 4.594 1.710 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 10 12 ENDBRANCH 6 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 36 ATOM 34 N UNK A 1 -2.618 -0.229 0.738 0.00 0.00 -0.302 N ATOM 35 H UNK A 1 -2.719 0.499 0.043 0.00 0.00 +0.150 HD ATOM 36 C UNK A 1 -1.338 -0.639 1.027 0.00 0.00 +0.234 C ATOM 37 O UNK A 1 -1.090 -1.702 1.601 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C UNK A 1 -3.749 -1.155 0.828 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 C UNK A 1 -4.143 -1.565 -0.615 0.00 0.00 +0.234 C ATOM 40 N UNK A 1 -5.316 -2.285 -0.751 0.00 0.00 -0.299 N ATOM 41 H UNK A 1 -6.070 -2.031 -0.116 0.00 0.00 +0.150 HD ATOM 42 O UNK A 1 -3.424 -1.312 -1.584 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C UNK A 1 -5.738 -2.692 -2.104 0.00 0.00 +0.207 C BRANCH 43 44 ATOM 44 C UNK A 1 -6.362 -1.523 -2.865 0.00 0.00 +0.330 C ATOM 45 O UNK A 1 -6.913 -0.563 -2.340 0.00 0.00 -0.249 OA BRANCH 44 46 ATOM 46 O UNK A 1 -6.257 -1.722 -4.210 0.00 0.00 -0.467 OA ATOM 47 C UNK A 1 -6.799 -0.663 -5.001 0.00 0.00 +0.280 C ENDBRANCH 44 46 ENDBRANCH 43 44 BRANCH 43 48 ATOM 48 C UNK A 1 -6.762 -3.823 -2.022 0.00 0.00 +0.189 C BRANCH 48 49 ATOM 49 O UNK A 1 -6.205 -4.971 -1.378 0.00 0.00 -0.393 OA ATOM 50 H UNK A 1 -5.664 -4.647 -0.634 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 -4.877 -0.552 1.671 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C UNK A 1 -5.567 0.654 1.028 0.00 0.00 +0.004 C BRANCH 52 53 ATOM 53 C UNK A 1 -6.719 1.221 1.868 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C UNK A 1 -7.775 0.197 2.327 0.00 0.00 +0.084 C BRANCH 54 55 ATOM 55 N UNK A 1 -8.324 -0.686 1.271 0.00 0.00 -0.300 NA BRANCH 55 56 ATOM 56 C UNK A 1 -9.194 -1.747 1.855 0.00 0.00 +0.050 C ATOM 57 C UNK A 1 -9.986 -2.558 0.812 0.00 0.00 +0.024 C ATOM 58 C UNK A 1 -8.356 -2.761 2.658 0.00 0.00 +0.024 C ENDBRANCH 55 56 BRANCH 55 59 ATOM 59 C UNK A 1 -8.976 0.094 0.193 0.00 0.00 +0.084 C BRANCH 59 61 ATOM 60 C UNK A 1 -10.828 1.599 -0.620 0.00 0.00 +0.005 C ATOM 61 C UNK A 1 -10.206 0.922 0.594 0.00 0.00 +0.012 C ENDBRANCH 59 61 ENDBRANCH 55 59 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 38 51 ENDBRANCH 34 38 ENDBRANCH 1 36 BRANCH 1 62 ATOM 62 C UNK A 1 0.009 0.247 -0.944 0.00 0.00 +0.034 C BRANCH 62 63 ATOM 63 C UNK A 1 -0.187 1.549 -1.751 0.00 0.00 -0.015 C ATOM 64 C UNK A 1 0.801 2.647 -1.362 0.00 0.00 +0.007 C ATOM 65 C UNK A 1 -1.617 2.084 -1.699 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 1 62 TORSDOF 27