REMARK Name = BDB060168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.512 -0.368 -1.723 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.024 -0.173 -0.429 0.00 0.00 +0.036 A ATOM 3 C LIG 1 0.581 0.476 0.635 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.081 0.534 1.864 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -1.344 -0.053 2.020 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.977 -0.673 0.940 0.00 0.00 +0.057 A ATOM 7 C LIG 1 -1.296 -0.735 -0.268 0.00 0.00 -0.002 A ATOM 8 C LIG 1 -1.676 -1.458 -1.512 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -0.629 -0.918 -2.493 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.826 -1.094 -1.838 0.00 0.00 +0.192 C BRANCH 10 11 ATOM 11 C LIG 1 1.891 -2.386 -1.030 0.00 0.00 -0.015 A ATOM 12 C LIG 1 2.338 -2.419 0.302 0.00 0.00 +0.051 A ATOM 13 C LIG 1 2.345 -3.605 1.044 0.00 0.00 +0.120 A ATOM 14 C LIG 1 1.898 -4.785 0.454 0.00 0.00 +0.045 A ATOM 15 C LIG 1 1.458 -4.778 -0.871 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.456 -3.591 -1.606 0.00 0.00 +0.006 A BRANCH 13 17 ATOM 17 O LIG 1 2.796 -3.470 2.328 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 2.958 -4.666 3.081 0.00 0.00 +0.277 C ENDBRANCH 13 17 ENDBRANCH 10 11 BRANCH 10 21 ATOM 19 N LIG 1 2.678 1.214 -2.019 0.00 0.00 -0.184 N ATOM 20 H LIG 1 1.693 1.398 -2.220 0.00 0.00 +0.177 HD ATOM 21 C LIG 1 3.011 -0.106 -1.658 0.00 0.00 +0.257 C ATOM 22 O LIG 1 4.133 -0.427 -1.294 0.00 0.00 -0.272 OA BRANCH 19 23 ATOM 23 S LIG 1 3.682 2.520 -2.076 0.00 0.00 +0.075 S ATOM 24 O LIG 1 4.852 2.187 -2.854 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 2.845 3.631 -2.487 0.00 0.00 -0.150 OA BRANCH 23 27 ATOM 26 C LIG 1 5.311 2.419 0.242 0.00 0.00 -0.021 A ATOM 27 C LIG 1 4.090 2.784 -0.356 0.00 0.00 +0.112 A ATOM 28 C LIG 1 3.097 3.435 0.407 0.00 0.00 +0.029 A ATOM 29 C LIG 1 3.295 3.705 1.760 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.490 3.338 2.363 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.486 2.709 1.613 0.00 0.00 +0.005 A BRANCH 26 33 ATOM 32 C LIG 1 7.445 2.803 -1.029 0.00 0.00 +0.009 C ATOM 33 C LIG 1 6.476 1.771 -0.469 0.00 0.00 +0.034 C ENDBRANCH 26 33 ENDBRANCH 23 27 ENDBRANCH 19 23 ENDBRANCH 10 21 ENDBRANCH 1 10 BRANCH 6 34 ATOM 34 N LIG 1 -3.219 -1.392 1.076 0.00 0.00 -0.192 N BRANCH 34 35 ATOM 35 S LIG 1 -4.591 -0.476 1.568 0.00 0.00 +0.076 S ATOM 36 O LIG 1 -5.767 -1.309 1.412 0.00 0.00 -0.150 OA ATOM 37 O LIG 1 -4.301 0.069 2.879 0.00 0.00 -0.150 OA BRANCH 35 38 ATOM 38 C LIG 1 -4.681 0.845 0.337 0.00 0.00 +0.115 A ATOM 39 C LIG 1 -4.360 2.185 0.669 0.00 0.00 -0.023 A ATOM 40 C LIG 1 -3.982 2.661 2.046 0.00 0.00 +0.046 C ATOM 41 C LIG 1 -4.411 3.167 -0.341 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -4.805 2.862 -1.644 0.00 0.00 -0.050 A ATOM 43 C LIG 1 -4.819 3.924 -2.705 0.00 0.00 +0.044 C ATOM 44 C LIG 1 -5.146 1.545 -1.954 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -5.096 0.526 -0.984 0.00 0.00 -0.023 A ATOM 46 C LIG 1 -5.551 -0.843 -1.417 0.00 0.00 +0.046 C ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 47 ATOM 47 C LIG 1 -3.079 -2.669 1.843 0.00 0.00 +0.251 C BRANCH 47 48 ATOM 48 C LIG 1 -4.096 -3.721 1.482 0.00 0.00 +0.324 C ATOM 49 O LIG 1 -4.620 -4.504 2.261 0.00 0.00 -0.249 OA BRANCH 48 50 ATOM 50 O LIG 1 -4.340 -3.827 0.158 0.00 0.00 -0.479 OA ATOM 51 H LIG 1 -5.041 -4.510 0.113 0.00 0.00 +0.295 HD ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 6 34 TORSDOF 13