REMARK Name = BDB034074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.700 -0.416 -1.747 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.150 -0.728 -0.107 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.685 -0.201 -1.300 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.058 0.708 -1.549 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.463 -1.459 0.601 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.594 -0.302 0.252 0.00 0.00 +0.165 C BRANCH 6 8 ATOM 7 C LIG 1 3.297 -1.944 2.108 0.00 0.00 +0.213 C ATOM 8 N LIG 1 3.009 -0.714 1.601 0.00 0.00 -0.304 N ATOM 9 H LIG 1 3.426 0.006 2.179 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 3.900 -1.991 3.182 0.00 0.00 -0.276 OA BRANCH 7 12 ATOM 11 C LIG 1 3.621 -4.417 1.794 0.00 0.00 +0.013 C ATOM 12 C LIG 1 2.805 -3.194 1.408 0.00 0.00 +0.092 C ENDBRANCH 7 12 ENDBRANCH 6 8 BRANCH 6 13 ATOM 13 C LIG 1 3.583 -0.660 -0.872 0.00 0.00 +0.094 C BRANCH 13 14 ATOM 14 C LIG 1 4.970 -0.162 -0.603 0.00 0.00 +0.082 A ATOM 15 S LIG 1 5.363 1.496 -0.812 0.00 0.00 -0.072 S ATOM 16 C LIG 1 6.978 1.178 -0.307 0.00 0.00 +0.039 A ATOM 17 C LIG 1 7.107 -0.183 -0.032 0.00 0.00 +0.078 A ATOM 18 C LIG 1 8.354 -0.670 0.401 0.00 0.00 +0.029 A ATOM 19 C LIG 1 9.433 0.210 0.550 0.00 0.00 +0.006 A ATOM 20 C LIG 1 9.297 1.577 0.275 0.00 0.00 -0.044 A ATOM 21 C LIG 1 8.055 2.071 -0.164 0.00 0.00 +0.021 A ATOM 22 N LIG 1 5.960 -0.936 -0.218 0.00 0.00 -0.244 NA BRANCH 20 23 ATOM 23 C LIG 1 10.492 2.500 0.460 0.00 0.00 +0.013 C ATOM 24 C LIG 1 10.915 3.143 -0.864 0.00 0.00 +0.012 C ATOM 25 C LIG 1 10.219 3.567 1.522 0.00 0.00 +0.012 C ENDBRANCH 20 23 ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 -1.605 0.515 -0.904 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -2.935 0.187 -0.817 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -3.237 -0.769 -0.983 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -1.164 1.569 -0.435 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.864 0.972 -0.006 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -4.963 0.020 0.507 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -5.758 0.533 1.508 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -5.776 1.542 1.613 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -5.095 -1.118 0.054 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 -6.966 -0.154 1.950 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 -8.196 0.589 1.394 0.00 0.00 +0.231 C ATOM 37 O LIG 1 -8.133 1.689 0.848 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 -9.400 -0.034 1.554 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -9.459 -1.030 1.721 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -10.192 0.407 1.102 0.00 0.00 +0.145 HD ENDBRANCH 35 36 BRANCH 35 41 ATOM 41 C LIG 1 -6.996 -0.354 3.474 0.00 0.00 +0.034 C BRANCH 41 42 ATOM 42 C LIG 1 -6.647 0.862 4.360 0.00 0.00 -0.015 C ATOM 43 C LIG 1 -6.584 0.418 5.827 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -7.637 2.017 4.226 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 32 35 ENDBRANCH 30 31 BRANCH 30 45 ATOM 45 C LIG 1 -4.426 2.190 -0.756 0.00 0.00 +0.032 C BRANCH 45 46 ATOM 46 C LIG 1 -5.476 1.907 -1.842 0.00 0.00 +0.003 C BRANCH 46 47 ATOM 47 C LIG 1 -5.005 1.114 -3.066 0.00 0.00 +0.015 C BRANCH 47 48 ATOM 48 C LIG 1 -3.868 1.754 -3.864 0.00 0.00 +0.077 C BRANCH 48 49 ATOM 49 N LIG 1 -4.239 3.062 -4.387 0.00 0.00 -0.330 NA ATOM 50 H LIG 1 -3.493 3.418 -4.983 0.00 0.00 +0.118 HD ATOM 51 H LIG 1 -5.065 2.978 -4.977 0.00 0.00 +0.118 HD ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 30 45 ENDBRANCH 27 30 ENDBRANCH 1 26 BRANCH 1 52 ATOM 52 C LIG 1 -1.136 -1.890 -1.833 0.00 0.00 +0.067 C BRANCH 52 53 ATOM 53 C LIG 1 -0.176 -2.762 -2.615 0.00 0.00 -0.045 A ATOM 54 C LIG 1 0.599 -3.724 -1.953 0.00 0.00 +0.004 A ATOM 55 C LIG 1 1.506 -4.514 -2.661 0.00 0.00 +0.000 A ATOM 56 C LIG 1 1.641 -4.354 -4.039 0.00 0.00 +0.000 A ATOM 57 C LIG 1 0.867 -3.408 -4.709 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -0.038 -2.615 -4.002 0.00 0.00 +0.004 A ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 21