REMARK Name = BDB060179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.636 -0.973 0.429 0.00 0.00 -0.314 N ATOM 2 C LIG 1 0.469 -0.729 1.153 0.00 0.00 +0.036 A ATOM 3 C LIG 1 0.270 -0.809 2.520 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.975 -0.455 3.046 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -2.012 -0.021 2.209 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.821 0.052 0.827 0.00 0.00 +0.057 A ATOM 7 C LIG 1 -0.572 -0.282 0.323 0.00 0.00 -0.002 A ATOM 8 C LIG 1 -0.069 -0.183 -1.083 0.00 0.00 +0.058 C ATOM 9 C LIG 1 1.204 -1.038 -0.983 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.774 -1.792 0.932 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 1.799 -5.374 0.018 0.00 0.00 +0.120 A ATOM 12 C LIG 1 1.850 -4.124 0.640 0.00 0.00 +0.051 A ATOM 13 C LIG 1 2.819 -3.166 0.272 0.00 0.00 -0.015 A ATOM 14 C LIG 1 3.745 -3.500 -0.727 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.704 -4.751 -1.341 0.00 0.00 +0.004 A ATOM 16 C LIG 1 2.729 -5.678 -0.977 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -0.077 -6.102 1.284 0.00 0.00 +0.277 C ATOM 18 O LIG 1 0.893 -6.364 0.278 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 4.077 -0.950 0.822 0.00 0.00 +0.257 C ATOM 20 N LIG 1 3.848 0.414 0.498 0.00 0.00 -0.184 N ATOM 21 H LIG 1 2.846 0.641 0.500 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 5.205 -1.366 1.050 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 4.481 1.023 -0.931 0.00 0.00 +0.078 S ATOM 24 O LIG 1 3.430 1.895 -1.419 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 4.959 -0.091 -1.724 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 5.851 2.028 -0.444 0.00 0.00 +0.150 A ATOM 27 C LIG 1 6.549 2.736 -1.427 0.00 0.00 +0.147 A ATOM 28 C LIG 1 7.619 3.557 -1.047 0.00 0.00 +0.051 A ATOM 29 C LIG 1 8.019 3.641 0.294 0.00 0.00 -0.047 A ATOM 30 C LIG 1 9.151 4.545 0.688 0.00 0.00 +0.044 C ATOM 31 C LIG 1 7.320 2.914 1.262 0.00 0.00 +0.005 A ATOM 32 C LIG 1 6.241 2.106 0.898 0.00 0.00 +0.033 A BRANCH 27 33 ATOM 33 O LIG 1 6.119 2.644 -2.724 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 7.152 2.625 -3.706 0.00 0.00 +0.277 C ENDBRANCH 27 33 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 35 ATOM 35 N LIG 1 -2.836 0.547 -0.065 0.00 0.00 -0.194 N BRANCH 35 36 ATOM 36 S LIG 1 -4.232 -0.425 -0.252 0.00 0.00 +0.076 S ATOM 37 O LIG 1 -5.081 0.260 -1.212 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 -4.766 -0.704 1.062 0.00 0.00 -0.150 OA BRANCH 36 39 ATOM 39 C LIG 1 -3.587 -1.924 -1.019 0.00 0.00 +0.115 A ATOM 40 C LIG 1 -3.207 -1.887 -2.387 0.00 0.00 -0.023 A ATOM 41 C LIG 1 -3.353 -0.675 -3.273 0.00 0.00 +0.046 C ATOM 42 C LIG 1 -2.683 -3.048 -2.985 0.00 0.00 +0.008 A ATOM 43 C LIG 1 -2.537 -4.234 -2.266 0.00 0.00 -0.050 A ATOM 44 C LIG 1 -1.939 -5.445 -2.920 0.00 0.00 +0.044 C ATOM 45 C LIG 1 -2.926 -4.263 -0.927 0.00 0.00 +0.008 A ATOM 46 C LIG 1 -3.454 -3.127 -0.282 0.00 0.00 -0.023 A ATOM 47 C LIG 1 -3.850 -3.297 1.160 0.00 0.00 +0.046 C ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 48 ATOM 48 C LIG 1 -3.091 2.007 0.012 0.00 0.00 +0.228 C BRANCH 48 49 ATOM 49 C LIG 1 -4.160 2.472 0.987 0.00 0.00 +0.251 C ATOM 50 N LIG 1 -5.475 2.446 0.494 0.00 0.00 -0.184 N ATOM 51 H LIG 1 -5.694 2.019 -0.411 0.00 0.00 +0.177 HD ATOM 52 O LIG 1 -3.876 2.879 2.107 0.00 0.00 -0.272 OA BRANCH 50 53 ATOM 53 S LIG 1 -6.827 2.891 1.345 0.00 0.00 +0.074 S ATOM 54 O LIG 1 -6.813 2.274 2.652 0.00 0.00 -0.150 OA ATOM 55 O LIG 1 -7.945 2.695 0.444 0.00 0.00 -0.150 OA BRANCH 53 56 ATOM 56 C LIG 1 -6.603 4.643 1.527 0.00 0.00 +0.109 A ATOM 57 C LIG 1 -6.949 5.498 0.474 0.00 0.00 +0.029 A ATOM 58 C LIG 1 -6.775 6.875 0.620 0.00 0.00 +0.002 A ATOM 59 C LIG 1 -6.268 7.393 1.813 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -5.942 6.537 2.868 0.00 0.00 +0.002 A ATOM 61 C LIG 1 -6.108 5.159 2.728 0.00 0.00 +0.029 A ENDBRANCH 53 56 ENDBRANCH 50 53 ENDBRANCH 48 49 ENDBRANCH 35 48 ENDBRANCH 6 35 TORSDOF 14