REMARK Name = BDB043157 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.686 -1.606 -0.993 0.00 0.00 +0.160 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.677 -1.078 -0.495 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.756 -1.842 -0.881 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.628 -2.553 -1.594 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.790 -0.034 0.145 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.144 -1.388 -0.729 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.976 -2.554 -0.142 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 5.103 -2.103 0.816 0.00 0.00 -0.009 C ATOM 9 C LIG 1 5.709 -3.308 1.549 0.00 0.00 +0.003 C ATOM 10 C LIG 1 6.707 -2.883 2.630 0.00 0.00 +0.000 C ATOM 11 C LIG 1 7.376 -1.534 2.353 0.00 0.00 +0.000 C ATOM 12 C LIG 1 7.551 -1.294 0.862 0.00 0.00 +0.000 C ATOM 13 C LIG 1 6.215 -1.308 0.109 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.673 -0.920 -2.114 0.00 0.00 +0.135 C BRANCH 14 15 ATOM 15 O LIG 1 3.373 -1.927 -3.095 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 3.948 -1.742 -3.861 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.070 0.422 -2.548 0.00 0.00 +0.044 C BRANCH 17 18 ATOM 18 C LIG 1 3.489 0.934 -3.933 0.00 0.00 +0.078 C BRANCH 18 19 ATOM 19 S LIG 1 5.243 0.718 -4.408 0.00 0.00 -0.106 S BRANCH 19 20 ATOM 20 C LIG 1 6.068 1.850 -3.304 0.00 0.00 +0.097 A ATOM 21 N LIG 1 5.324 2.612 -2.475 0.00 0.00 -0.249 NA ATOM 22 C LIG 1 5.982 3.451 -1.643 0.00 0.00 +0.112 A ATOM 23 C LIG 1 7.361 3.568 -1.596 0.00 0.00 +0.020 A ATOM 24 C LIG 1 8.113 2.778 -2.456 0.00 0.00 +0.004 A ATOM 25 C LIG 1 7.457 1.911 -3.327 0.00 0.00 +0.035 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 N LIG 1 -1.719 -1.014 -0.158 0.00 0.00 -0.301 N ATOM 27 H LIG 1 -1.650 -0.008 0.008 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -2.387 -1.751 0.796 0.00 0.00 +0.255 C ATOM 29 O LIG 1 -2.238 -2.966 0.913 0.00 0.00 -0.272 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.311 -0.919 1.706 0.00 0.00 +0.267 C BRANCH 30 31 ATOM 31 C LIG 1 -4.022 -1.830 2.718 0.00 0.00 +0.089 C BRANCH 31 32 ATOM 32 C LIG 1 -4.729 -1.038 3.796 0.00 0.00 -0.043 A ATOM 33 C LIG 1 -6.061 -0.638 3.626 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.702 0.119 4.608 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.018 0.484 5.765 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.691 0.095 5.942 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.048 -0.663 4.962 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 38 ATOM 38 O LIG 1 -4.322 -0.258 0.922 0.00 0.00 -0.437 OA BRANCH 38 39 ATOM 39 C LIG 1 -4.005 0.974 0.450 0.00 0.00 +0.404 C ATOM 40 N LIG 1 -5.059 1.591 -0.198 0.00 0.00 -0.267 N ATOM 41 C LIG 1 -6.319 0.926 -0.503 0.00 0.00 +0.112 C ATOM 42 C LIG 1 -7.523 1.815 -0.186 0.00 0.00 +0.037 C ATOM 43 C LIG 1 -7.270 3.304 -0.474 0.00 0.00 +0.054 C ATOM 44 C LIG 1 -6.082 3.507 -1.416 0.00 0.00 +0.037 C ATOM 45 C LIG 1 -4.827 2.898 -0.795 0.00 0.00 +0.112 C ATOM 46 O LIG 1 -2.899 1.488 0.584 0.00 0.00 -0.226 OA BRANCH 43 47 ATOM 47 N LIG 1 -8.477 3.928 -1.025 0.00 0.00 -0.327 NA ATOM 48 H LIG 1 -9.244 3.842 -0.357 0.00 0.00 +0.118 HD ATOM 49 H LIG 1 -8.321 4.929 -1.151 0.00 0.00 +0.118 HD ENDBRANCH 43 47 ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 50 ATOM 50 C LIG 1 -0.863 -1.240 -2.475 0.00 0.00 +0.042 C BRANCH 50 51 ATOM 51 C LIG 1 -2.023 -1.962 -3.167 0.00 0.00 +0.071 C BRANCH 51 53 ATOM 52 C LIG 1 -3.567 0.328 -3.486 0.00 0.00 +0.084 C ATOM 53 S LIG 1 -3.699 -1.339 -2.805 0.00 0.00 -0.164 S ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 20