REMARK Name = BDB050556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.224 -0.774 -0.692 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.745 -0.754 0.287 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.115 -1.648 0.588 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.509 0.214 -1.370 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.658 0.376 0.409 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 2.940 0.068 -0.390 0.00 0.00 +0.234 C ATOM 7 N LIG 1 3.719 1.172 -0.652 0.00 0.00 -0.303 N ATOM 8 H LIG 1 3.475 2.055 -0.227 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 3.252 -1.077 -0.717 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 5.094 1.040 -1.111 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 5.468 2.134 -2.114 0.00 0.00 -0.023 A ATOM 12 C LIG 1 6.815 2.451 -2.366 0.00 0.00 +0.006 A ATOM 13 C LIG 1 7.163 3.428 -3.302 0.00 0.00 +0.000 A ATOM 14 C LIG 1 6.172 4.087 -4.025 0.00 0.00 +0.000 A ATOM 15 C LIG 1 4.835 3.760 -3.822 0.00 0.00 +0.000 A ATOM 16 C LIG 1 4.486 2.787 -2.883 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 5.973 0.981 0.140 0.00 0.00 -0.023 A ATOM 18 C LIG 1 6.210 2.122 0.927 0.00 0.00 +0.006 A ATOM 19 C LIG 1 6.979 2.038 2.089 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.508 0.812 2.487 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.269 -0.331 1.726 0.00 0.00 +0.000 A ATOM 22 C LIG 1 6.504 -0.248 0.562 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 1.975 0.698 1.879 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 2.710 -0.423 2.626 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 3.102 -0.042 4.060 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 1.934 0.261 5.001 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 0.999 -0.853 5.080 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 1.480 -1.686 5.420 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 0.272 -0.643 5.762 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -0.944 -2.129 -0.866 0.00 0.00 +0.162 C BRANCH 30 32 ATOM 31 C LIG 1 -3.416 -2.028 -0.992 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -2.187 -1.888 -1.598 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -2.105 -1.238 -2.373 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -3.561 -2.573 0.102 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -4.611 -1.478 -1.798 0.00 0.00 +0.163 C BRANCH 35 37 ATOM 36 C LIG 1 -7.048 -1.973 -1.812 0.00 0.00 +0.213 C ATOM 37 N LIG 1 -5.835 -1.974 -1.175 0.00 0.00 -0.304 N ATOM 38 H LIG 1 -5.760 -2.251 -0.200 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -7.197 -1.585 -2.965 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 -9.526 -2.390 -1.617 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -8.171 -2.500 -0.942 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 -4.575 0.057 -1.934 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 -4.782 0.819 -0.642 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -3.699 1.107 0.200 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -3.879 1.799 1.410 0.00 0.00 -0.018 A ATOM 46 C LIG 1 -5.175 2.223 1.778 0.00 0.00 -0.018 A ATOM 47 C LIG 1 -5.351 2.920 2.984 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -4.264 3.192 3.817 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -2.987 2.771 3.455 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -6.255 1.940 0.928 0.00 0.00 +0.009 A ATOM 51 C LIG 1 -2.795 2.078 2.259 0.00 0.00 +0.008 A ATOM 52 C LIG 1 -6.061 1.245 -0.268 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 53 ATOM 53 C LIG 1 -0.058 -3.214 -1.524 0.00 0.00 +0.015 C ATOM 54 C LIG 1 -0.594 -4.605 -1.146 0.00 0.00 +0.010 C BRANCH 53 55 ATOM 55 C LIG 1 0.073 -3.143 -3.062 0.00 0.00 +0.002 C ATOM 56 C LIG 1 0.728 -1.879 -3.593 0.00 0.00 +0.004 C ENDBRANCH 53 55 ENDBRANCH 30 53 ENDBRANCH 1 30 TORSDOF 19