REMARK Name = BDB052691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.445 0.946 -1.535 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.978 1.137 -1.248 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.207 1.880 -0.602 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.863 0.086 -1.371 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.558 -0.982 -1.898 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.265 0.342 -0.779 0.00 0.00 +0.162 C BRANCH 6 7 ATOM 7 N LIG 1 -4.153 -0.728 -1.191 0.00 0.00 -0.270 N ATOM 8 H LIG 1 -3.751 -1.547 -1.633 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 -5.504 -0.611 -1.208 0.00 0.00 +0.401 C ATOM 10 O LIG 1 -6.121 0.362 -0.806 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 -6.034 -1.729 -1.750 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 -7.469 -1.876 -1.891 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -7.657 -3.254 -2.544 0.00 0.00 +0.055 C ATOM 14 C LIG 1 -8.162 -1.881 -0.524 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -8.054 -0.811 -2.825 0.00 0.00 +0.055 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -3.251 0.551 0.745 0.00 0.00 +0.033 C BRANCH 16 17 ATOM 17 C LIG 1 -3.119 -0.698 1.628 0.00 0.00 +0.026 C BRANCH 17 18 ATOM 18 C LIG 1 -1.878 -1.549 1.366 0.00 0.00 +0.145 C BRANCH 18 19 ATOM 19 N LIG 1 -1.475 -2.242 2.588 0.00 0.00 -0.253 NA ATOM 20 C LIG 1 -0.682 -1.654 3.400 0.00 0.00 +0.188 C BRANCH 20 21 ATOM 21 N LIG 1 -0.108 -0.432 3.356 0.00 0.00 -0.370 N ATOM 22 H LIG 1 0.814 -0.417 3.772 0.00 0.00 +0.159 HD ATOM 23 H LIG 1 -0.070 0.010 2.435 0.00 0.00 +0.159 HD ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 N LIG 1 -0.328 -2.283 4.544 0.00 0.00 -0.370 N ATOM 25 H LIG 1 -0.896 -3.121 4.638 0.00 0.00 +0.159 HD ATOM 26 H LIG 1 -0.463 -1.685 5.350 0.00 0.00 +0.159 HD ENDBRANCH 20 24 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 27 N LIG 1 2.178 -0.389 -0.416 0.00 0.00 -0.302 N ATOM 28 H LIG 1 2.639 -0.364 -1.320 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 1.109 0.461 -0.234 0.00 0.00 +0.234 C ATOM 30 O LIG 1 0.720 0.817 0.881 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 3.030 -0.781 0.709 0.00 0.00 +0.163 C BRANCH 31 34 ATOM 32 N LIG 1 4.904 0.278 1.905 0.00 0.00 -0.309 N ATOM 33 H LIG 1 4.621 -0.356 2.646 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 4.249 0.168 0.696 0.00 0.00 +0.234 C ATOM 35 O LIG 1 4.600 0.748 -0.331 0.00 0.00 -0.274 OA BRANCH 32 37 ATOM 36 C LIG 1 7.289 0.555 1.299 0.00 0.00 +0.031 C ATOM 37 C LIG 1 6.116 1.075 2.143 0.00 0.00 +0.026 C ATOM 38 C LIG 1 6.492 0.936 3.629 0.00 0.00 +0.031 C ATOM 39 C LIG 1 5.866 2.562 1.845 0.00 0.00 +0.031 C ENDBRANCH 32 37 ENDBRANCH 31 34 BRANCH 31 40 ATOM 40 C LIG 1 3.467 -2.246 0.566 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 4.004 -2.829 1.851 0.00 0.00 -0.045 A ATOM 42 C LIG 1 3.134 -3.121 2.910 0.00 0.00 +0.004 A ATOM 43 C LIG 1 3.630 -3.616 4.116 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.998 -3.826 4.273 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.870 -3.549 3.222 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.376 -3.056 2.015 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 27 31 ENDBRANCH 1 29 BRANCH 1 47 ATOM 47 C LIG 1 1.139 2.240 -1.979 0.00 0.00 +0.069 C BRANCH 47 48 ATOM 48 C LIG 1 0.652 2.730 -3.309 0.00 0.00 -0.020 A ATOM 49 C LIG 1 -0.374 3.701 -3.547 0.00 0.00 +0.003 A ATOM 50 C LIG 1 -0.514 3.832 -4.929 0.00 0.00 +0.047 A ATOM 51 C LIG 1 -1.443 4.696 -5.520 0.00 0.00 +0.026 A ATOM 52 C LIG 1 -2.256 5.452 -4.671 0.00 0.00 +0.002 A ATOM 53 C LIG 1 -2.139 5.349 -3.288 0.00 0.00 +0.001 A ATOM 54 N LIG 1 0.400 2.984 -5.510 0.00 0.00 -0.360 N ATOM 55 H LIG 1 0.527 2.876 -6.505 0.00 0.00 +0.165 HD ATOM 56 C LIG 1 -1.203 4.481 -2.714 0.00 0.00 +0.010 A ATOM 57 C LIG 1 1.109 2.319 -4.547 0.00 0.00 +0.087 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 19