REMARK Name = BDB048082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 1.813 -0.601 -2.598 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 1 0.602 0.183 -2.372 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 0.750 1.149 -2.095 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 -0.617 -0.406 -2.138 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 -0.808 -1.617 -2.245 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C UNK A 1 -1.735 0.561 -1.708 0.00 0.00 +0.156 C ATOM 7 C UNK A 1 -1.517 1.004 -0.266 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 N UNK A 1 -3.002 -0.139 -1.874 0.00 0.00 -0.303 N ATOM 9 H UNK A 1 -2.958 -1.156 -1.845 0.00 0.00 +0.149 HD ATOM 10 C UNK A 1 -4.216 0.501 -1.846 0.00 0.00 +0.234 C ATOM 11 O UNK A 1 -4.327 1.723 -1.734 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C UNK A 1 -5.431 -0.420 -2.054 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 N UNK A 1 -6.527 0.102 -1.241 0.00 0.00 -0.300 N ATOM 14 H UNK A 1 -6.819 1.047 -1.458 0.00 0.00 +0.150 HD ATOM 15 C UNK A 0 -6.638 -0.289 0.078 0.00 0.00 +0.245 C ATOM 16 O UNK A 0 -5.935 -1.157 0.584 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C UNK A 0 -7.644 0.439 0.899 0.00 0.00 +0.037 A ATOM 18 C UNK A 0 -8.774 1.035 0.333 0.00 0.00 +0.013 A ATOM 19 C UNK A 0 -9.701 1.705 1.143 0.00 0.00 +0.005 A ATOM 20 C UNK A 0 -9.530 1.790 2.536 0.00 0.00 -0.042 A ATOM 21 C UNK A 0 -8.393 1.165 3.085 0.00 0.00 +0.005 A ATOM 22 C UNK A 0 -7.465 0.496 2.281 0.00 0.00 +0.013 A BRANCH 20 23 ATOM 23 C UNK A 0 -10.536 2.506 3.454 0.00 0.00 -0.013 C ATOM 24 C UNK A 0 -9.812 3.579 4.297 0.00 0.00 +0.015 C ATOM 25 C UNK A 0 -11.190 1.475 4.398 0.00 0.00 +0.015 C ATOM 26 C UNK A 0 -11.674 3.223 2.694 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 -5.757 -0.419 -3.555 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C UNK A 1 -6.899 -1.331 -3.939 0.00 0.00 -0.045 A ATOM 29 C UNK A 1 -6.757 -2.724 -3.871 0.00 0.00 +0.004 A ATOM 30 C UNK A 1 -7.811 -3.561 -4.241 0.00 0.00 +0.000 A ATOM 31 C UNK A 1 -9.015 -3.015 -4.682 0.00 0.00 +0.000 A ATOM 32 C UNK A 1 -9.166 -1.632 -4.755 0.00 0.00 +0.000 A ATOM 33 C UNK A 1 -8.114 -0.793 -4.385 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 3.915 -0.904 -1.361 0.00 0.00 -0.302 N ATOM 35 H UNK A 1 3.924 -1.851 -1.735 0.00 0.00 +0.150 HD ATOM 36 C UNK A 1 2.882 -0.044 -1.639 0.00 0.00 +0.234 C ATOM 37 O UNK A 1 2.831 1.104 -1.195 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C UNK A 1 5.034 -0.527 -0.505 0.00 0.00 +0.159 C BRANCH 38 39 ATOM 39 C UNK A 1 6.149 -1.571 -0.721 0.00 0.00 +0.234 C ATOM 40 N UNK A 1 7.387 -1.208 -0.233 0.00 0.00 -0.301 N ATOM 41 H UNK A 1 7.403 -0.475 0.471 0.00 0.00 +0.150 HD ATOM 42 O UNK A 1 5.941 -2.644 -1.285 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C UNK A 1 8.454 -2.212 -0.060 0.00 0.00 +0.185 C BRANCH 43 44 ATOM 44 C UNK A 1 8.584 -2.485 1.450 0.00 0.00 +0.238 C ATOM 45 N UNK A 1 9.193 -3.667 1.866 0.00 0.00 -0.306 N ATOM 46 C UNK A 1 9.211 -3.933 3.296 0.00 0.00 +0.131 C ATOM 47 C UNK A 1 9.307 -4.834 1.005 0.00 0.00 +0.131 C ATOM 48 O UNK A 1 8.205 -1.621 2.252 0.00 0.00 -0.273 OA ENDBRANCH 43 44 BRANCH 43 49 ATOM 49 C UNK A 1 9.781 -1.664 -0.591 0.00 0.00 +0.187 C BRANCH 49 50 ATOM 50 O UNK A 1 9.706 -1.468 -2.004 0.00 0.00 -0.393 OA ATOM 51 H UNK A 1 8.850 -1.036 -2.179 0.00 0.00 +0.209 HD ENDBRANCH 49 50 ENDBRANCH 43 49 ENDBRANCH 40 43 ENDBRANCH 38 39 BRANCH 38 52 ATOM 52 C UNK A 1 4.628 -0.472 0.978 0.00 0.00 +0.032 C BRANCH 52 53 ATOM 53 C UNK A 1 4.967 0.887 1.606 0.00 0.00 +0.004 C BRANCH 53 54 ATOM 54 C UNK A 1 4.628 0.909 3.094 0.00 0.00 +0.015 C BRANCH 54 55 ATOM 55 C UNK A 1 4.695 2.295 3.761 0.00 0.00 +0.084 C BRANCH 55 56 ATOM 56 N UNK A 1 5.969 3.025 3.804 0.00 0.00 -0.303 NA BRANCH 56 58 ATOM 57 C UNK A 1 5.261 4.816 2.183 0.00 0.00 +0.020 C ATOM 58 C UNK A 1 6.313 3.793 2.602 0.00 0.00 +0.081 C ENDBRANCH 56 58 BRANCH 56 59 ATOM 59 C UNK A 1 7.114 2.231 4.270 0.00 0.00 +0.081 C ATOM 60 C UNK A 1 6.944 1.704 5.692 0.00 0.00 +0.020 C ENDBRANCH 56 59 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 38 52 ENDBRANCH 34 38 ENDBRANCH 1 36 BRANCH 1 61 ATOM 61 C UNK A 1 2.314 -0.473 -4.043 0.00 0.00 +0.034 C BRANCH 61 62 ATOM 62 C UNK A 1 1.382 -1.087 -5.105 0.00 0.00 -0.015 C ATOM 63 C UNK A 1 1.294 -2.609 -4.985 0.00 0.00 +0.007 C ATOM 64 C UNK A 1 1.873 -0.716 -6.507 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 1 61 TORSDOF 25