REMARK Name = BDB050549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.624 0.725 1.609 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.353 -0.370 1.104 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.670 0.029 1.043 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.968 0.905 1.464 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.002 -1.490 0.748 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.739 -0.873 0.626 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 4.074 -0.292 1.139 0.00 0.00 +0.234 C ATOM 8 N LIG 1 5.177 -1.089 0.906 0.00 0.00 -0.302 N ATOM 9 H LIG 1 4.981 -2.082 0.840 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 4.131 0.803 1.698 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 6.495 -0.772 1.469 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 6.445 -1.154 2.969 0.00 0.00 +0.231 C ATOM 13 O LIG 1 5.746 -2.078 3.386 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 7.290 -0.519 3.831 0.00 0.00 -0.328 N ATOM 15 H LIG 1 7.580 0.434 3.659 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 7.149 -0.760 4.805 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 6.968 0.652 1.128 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 8.498 0.781 0.963 0.00 0.00 -0.015 C ATOM 19 C LIG 1 8.989 0.139 -0.339 0.00 0.00 +0.007 C ATOM 20 C LIG 1 8.900 2.259 0.982 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 2.751 -1.096 -0.896 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 2.963 0.190 -1.706 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 2.930 -0.092 -3.211 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 3.164 1.187 -4.014 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 3.116 0.925 -5.449 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 2.211 0.523 -5.691 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 3.807 0.215 -5.691 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 -1.848 0.643 0.799 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -1.724 0.911 -0.171 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -2.829 -0.309 1.006 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -2.898 -1.033 1.997 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.920 -0.336 -0.082 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N LIG 1 -4.288 -1.735 -0.267 0.00 0.00 -0.303 N ATOM 34 H LIG 1 -4.534 -2.233 0.579 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -3.695 -2.473 -1.264 0.00 0.00 +0.217 C ATOM 36 O LIG 1 -3.047 -1.984 -2.181 0.00 0.00 -0.275 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.859 -3.952 -1.187 0.00 0.00 +0.075 C ATOM 38 C LIG 1 -3.582 -4.703 0.096 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -4.984 -4.627 -0.437 0.00 0.00 +0.013 C ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -5.093 0.524 0.409 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 -6.230 0.625 -0.582 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -6.061 1.297 -1.802 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -7.111 1.397 -2.732 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -8.362 0.815 -2.428 0.00 0.00 -0.018 A ATOM 45 C LIG 1 -9.412 0.917 -3.355 0.00 0.00 +0.008 A ATOM 46 C LIG 1 -9.230 1.583 -4.568 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -7.997 2.154 -4.869 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -8.527 0.147 -1.205 0.00 0.00 +0.009 A ATOM 49 C LIG 1 -6.944 2.062 -3.958 0.00 0.00 +0.008 A ATOM 50 C LIG 1 -7.473 0.053 -0.293 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 51 ATOM 51 C LIG 1 -0.822 0.728 3.151 0.00 0.00 +0.015 C ATOM 52 C LIG 1 0.511 0.939 3.887 0.00 0.00 +0.010 C BRANCH 51 54 ATOM 53 C LIG 1 -2.236 1.762 5.039 0.00 0.00 +0.004 C ATOM 54 C LIG 1 -1.844 1.814 3.568 0.00 0.00 +0.002 C ENDBRANCH 51 54 ENDBRANCH 1 51 TORSDOF 20