REMARK Name = BDB060181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.006 -0.534 -0.444 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.905 -0.349 0.472 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.900 0.504 1.566 0.00 0.00 +0.023 A ATOM 4 C LIG 1 0.258 0.613 2.334 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.400 -0.127 2.003 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.396 -1.018 0.923 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.229 -1.126 0.172 0.00 0.00 -0.002 A ATOM 8 C LIG 1 -0.066 -1.935 -1.040 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -1.593 -1.825 -1.074 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.110 0.620 -1.416 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -5.210 -0.649 -3.335 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -4.293 -0.421 -2.307 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -3.123 0.335 -2.532 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -2.913 0.886 -3.807 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -3.834 0.670 -4.832 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.975 -0.095 -4.594 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -6.572 -2.094 -2.024 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -6.365 -1.375 -3.234 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -2.510 1.954 -0.731 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -3.589 1.856 0.169 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -4.014 0.943 0.310 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -1.949 3.012 -0.993 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -4.279 3.154 0.924 0.00 0.00 +0.078 S ATOM 24 O LIG 1 -3.333 3.622 1.917 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -4.862 4.040 -0.060 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.635 2.426 1.813 0.00 0.00 +0.150 A ATOM 27 C LIG 1 -6.529 1.564 1.177 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -7.578 0.991 1.903 0.00 0.00 +0.051 A ATOM 29 C LIG 1 -7.768 1.313 3.254 0.00 0.00 -0.047 A ATOM 30 C LIG 1 -8.886 0.684 4.033 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -6.867 2.182 3.882 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -5.804 2.738 3.167 0.00 0.00 +0.033 A BRANCH 27 33 ATOM 33 O LIG 1 -6.336 1.192 -0.124 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 -7.322 1.784 -0.977 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 2.660 -1.596 0.557 0.00 0.00 -0.194 N BRANCH 35 36 ATOM 36 S LIG 1 2.749 -3.265 0.292 0.00 0.00 +0.075 S ATOM 37 O LIG 1 2.680 -3.471 -1.143 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 1.850 -3.960 1.189 0.00 0.00 -0.150 OA BRANCH 36 39 ATOM 39 C LIG 1 4.404 -3.655 0.802 0.00 0.00 +0.109 A ATOM 40 C LIG 1 5.324 -4.155 -0.123 0.00 0.00 +0.029 A ATOM 41 C LIG 1 6.628 -4.436 0.288 0.00 0.00 +0.005 A ATOM 42 C LIG 1 7.017 -4.210 1.615 0.00 0.00 -0.050 A ATOM 43 C LIG 1 8.413 -4.533 2.064 0.00 0.00 +0.044 C ATOM 44 C LIG 1 6.075 -3.732 2.537 0.00 0.00 +0.005 A ATOM 45 C LIG 1 4.768 -3.455 2.135 0.00 0.00 +0.029 A ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 46 ATOM 46 C LIG 1 3.553 -0.740 -0.262 0.00 0.00 +0.228 C BRANCH 46 47 ATOM 47 C LIG 1 4.644 -0.075 0.567 0.00 0.00 +0.251 C ATOM 48 N LIG 1 5.470 0.799 -0.166 0.00 0.00 -0.184 N ATOM 49 H LIG 1 5.318 0.970 -1.155 0.00 0.00 +0.177 HD ATOM 50 O LIG 1 4.800 -0.274 1.764 0.00 0.00 -0.272 OA BRANCH 48 51 ATOM 51 S LIG 1 6.732 1.631 0.539 0.00 0.00 +0.074 S ATOM 52 O LIG 1 7.783 0.690 0.854 0.00 0.00 -0.150 OA ATOM 53 O LIG 1 6.196 2.560 1.508 0.00 0.00 -0.150 OA BRANCH 51 54 ATOM 54 C LIG 1 7.288 2.590 -0.855 0.00 0.00 +0.109 A ATOM 55 C LIG 1 6.729 3.849 -1.093 0.00 0.00 +0.029 A ATOM 56 C LIG 1 7.161 4.594 -2.189 0.00 0.00 +0.002 A ATOM 57 C LIG 1 8.149 4.084 -3.035 0.00 0.00 +0.000 A ATOM 58 C LIG 1 8.714 2.832 -2.784 0.00 0.00 +0.002 A ATOM 59 C LIG 1 8.287 2.080 -1.690 0.00 0.00 +0.029 A ENDBRANCH 51 54 ENDBRANCH 48 51 ENDBRANCH 46 47 ENDBRANCH 35 46 ENDBRANCH 6 35 TORSDOF 14