REMARK Name = BDB048045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.231 -0.064 -0.394 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 1.053 -0.678 -0.067 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 1.105 -1.681 -0.222 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 1.951 -0.096 0.793 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 1.818 1.042 1.244 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 1 3.162 -0.975 1.151 0.00 0.00 +0.156 C ATOM 7 C UNK A 1 2.767 -2.079 2.120 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 N UNK A 1 4.174 -0.103 1.734 0.00 0.00 -0.303 N ATOM 9 H UNK A 1 3.834 0.777 2.111 0.00 0.00 +0.149 HD ATOM 10 C UNK A 1 5.513 -0.284 1.487 0.00 0.00 +0.234 C ATOM 11 O UNK A 1 5.949 -1.290 0.922 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C UNK A 1 6.441 0.839 1.992 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 N UNK A 1 7.816 0.404 1.749 0.00 0.00 -0.300 N ATOM 14 H UNK A 1 7.907 -0.466 1.234 0.00 0.00 +0.150 HD ATOM 15 C UNK A 0 8.892 0.971 2.386 0.00 0.00 +0.245 C ATOM 16 O UNK A 0 8.776 1.898 3.180 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C UNK A 0 10.235 0.397 2.082 0.00 0.00 +0.037 A ATOM 18 C UNK A 0 10.491 -0.354 0.925 0.00 0.00 +0.016 A ATOM 19 C UNK A 0 11.772 -0.871 0.679 0.00 0.00 -0.050 A ATOM 20 C UNK A 0 12.024 -1.682 -0.557 0.00 0.00 +0.044 C ATOM 21 C UNK A 0 12.800 -0.615 1.593 0.00 0.00 +0.003 A ATOM 22 C UNK A 0 12.556 0.146 2.736 0.00 0.00 +0.001 A ATOM 23 C UNK A 0 11.279 0.652 2.979 0.00 0.00 +0.013 A ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C UNK A 1 6.116 2.210 1.364 0.00 0.00 +0.067 C BRANCH 24 25 ATOM 25 C UNK A 1 6.109 2.239 -0.150 0.00 0.00 -0.045 A ATOM 26 C UNK A 1 4.900 2.206 -0.859 0.00 0.00 +0.004 A ATOM 27 C UNK A 1 4.896 2.218 -2.255 0.00 0.00 +0.000 A ATOM 28 C UNK A 1 6.100 2.267 -2.955 0.00 0.00 +0.000 A ATOM 29 C UNK A 1 7.307 2.309 -2.262 0.00 0.00 +0.000 A ATOM 30 C UNK A 1 7.312 2.297 -0.867 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 10 12 ENDBRANCH 6 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 33 ATOM 31 N UNK A 1 -2.595 -0.585 0.079 0.00 0.00 -0.302 N ATOM 32 H UNK A 1 -2.763 0.279 -0.423 0.00 0.00 +0.150 HD ATOM 33 C UNK A 1 -1.315 -1.094 -0.007 0.00 0.00 +0.234 C ATOM 34 O UNK A 1 -1.046 -2.281 0.184 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C UNK A 1 -3.736 -1.495 0.134 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C UNK A 1 -4.191 -1.790 -1.312 0.00 0.00 +0.234 C ATOM 37 N UNK A 1 -4.989 -2.900 -1.452 0.00 0.00 -0.299 N ATOM 38 H UNK A 1 -5.439 -3.288 -0.628 0.00 0.00 +0.150 HD ATOM 39 O UNK A 1 -3.881 -1.068 -2.261 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C UNK A 1 -5.685 -3.173 -2.711 0.00 0.00 +0.207 C BRANCH 40 41 ATOM 41 C UNK A 1 -7.003 -2.392 -2.752 0.00 0.00 +0.330 C ATOM 42 O UNK A 1 -7.505 -1.804 -1.800 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 O UNK A 1 -7.537 -2.437 -4.009 0.00 0.00 -0.467 OA ATOM 44 C UNK A 1 -8.767 -1.724 -4.142 0.00 0.00 +0.280 C ENDBRANCH 41 43 ENDBRANCH 40 41 BRANCH 40 45 ATOM 45 C UNK A 1 -5.956 -4.672 -2.854 0.00 0.00 +0.189 C BRANCH 45 46 ATOM 46 O UNK A 1 -6.595 -5.181 -1.679 0.00 0.00 -0.393 OA ATOM 47 H UNK A 1 -6.701 -6.141 -1.806 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 40 45 ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 48 ATOM 48 C UNK A 1 -4.879 -0.931 0.991 0.00 0.00 +0.032 C BRANCH 48 49 ATOM 49 C UNK A 1 -5.502 0.364 0.451 0.00 0.00 +0.004 C BRANCH 49 50 ATOM 50 C UNK A 1 -6.536 0.983 1.402 0.00 0.00 +0.015 C BRANCH 50 51 ATOM 51 C UNK A 1 -7.755 0.084 1.643 0.00 0.00 +0.084 C BRANCH 51 52 ATOM 52 N UNK A 1 -8.884 0.688 2.359 0.00 0.00 -0.303 NA BRANCH 52 53 ATOM 53 C UNK A 1 -9.603 1.746 1.646 0.00 0.00 +0.081 C ATOM 54 C UNK A 1 -10.188 1.298 0.310 0.00 0.00 +0.020 C ENDBRANCH 52 53 BRANCH 52 56 ATOM 55 C UNK A 1 -8.108 2.387 4.108 0.00 0.00 +0.020 C ATOM 56 C UNK A 1 -8.622 0.989 3.771 0.00 0.00 +0.081 C ENDBRANCH 52 56 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 35 48 ENDBRANCH 31 35 ENDBRANCH 1 33 BRANCH 1 57 ATOM 57 C UNK A 1 -0.326 0.256 -1.893 0.00 0.00 +0.034 C BRANCH 57 58 ATOM 58 C UNK A 1 0.731 1.251 -2.411 0.00 0.00 -0.015 C ATOM 59 C UNK A 1 0.634 1.365 -3.935 0.00 0.00 +0.007 C ATOM 60 C UNK A 1 0.580 2.638 -1.785 0.00 0.00 +0.007 C ENDBRANCH 57 58 ENDBRANCH 1 57 TORSDOF 25