REMARK Name = BDB060186 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.028 1.110 -0.543 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.007 0.151 -0.557 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.098 -1.198 -0.857 0.00 0.00 +0.023 A ATOM 4 C LIG 1 1.069 -1.970 -0.884 0.00 0.00 +0.004 A ATOM 5 C LIG 1 2.318 -1.387 -0.630 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.415 -0.023 -0.335 0.00 0.00 +0.057 A ATOM 7 C LIG 1 1.246 0.720 -0.282 0.00 0.00 -0.002 A ATOM 8 C LIG 1 1.074 2.185 -0.037 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -0.444 2.243 0.202 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.443 0.749 -0.380 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -4.259 3.169 -2.726 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -3.481 2.116 -2.242 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -3.314 1.917 -0.856 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -3.916 2.821 0.035 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -4.702 3.867 -0.448 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.878 4.032 -1.821 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -3.724 2.743 -5.004 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -4.492 3.457 -4.042 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -2.847 0.208 1.023 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -4.192 -0.219 1.097 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -4.793 -0.175 0.277 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -2.091 0.132 1.983 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -4.932 -0.709 2.502 0.00 0.00 +0.078 S ATOM 24 O LIG 1 -4.545 -2.072 2.795 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -4.801 0.361 3.468 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -6.646 -0.759 2.026 0.00 0.00 +0.150 A ATOM 27 C LIG 1 -7.048 -1.466 0.890 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -8.395 -1.469 0.513 0.00 0.00 +0.051 A ATOM 29 C LIG 1 -9.351 -0.798 1.290 0.00 0.00 -0.047 A ATOM 30 C LIG 1 -10.793 -0.799 0.877 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -8.938 -0.094 2.428 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -7.590 -0.064 2.792 0.00 0.00 +0.033 A BRANCH 27 33 ATOM 33 O LIG 1 -6.122 -2.089 0.096 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 -6.259 -3.513 0.185 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 3.681 0.604 -0.114 0.00 0.00 -0.194 N BRANCH 35 36 ATOM 36 S LIG 1 4.269 0.710 1.476 0.00 0.00 +0.075 S ATOM 37 O LIG 1 3.229 1.204 2.353 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 5.567 1.359 1.425 0.00 0.00 -0.150 OA BRANCH 36 39 ATOM 39 C LIG 1 4.567 -0.991 1.927 0.00 0.00 +0.109 A ATOM 40 C LIG 1 5.829 -1.556 1.714 0.00 0.00 +0.029 A ATOM 41 C LIG 1 6.058 -2.881 2.087 0.00 0.00 +0.002 A ATOM 42 C LIG 1 5.037 -3.629 2.678 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.790 -3.049 2.920 0.00 0.00 +0.002 A ATOM 44 C LIG 1 3.554 -1.724 2.553 0.00 0.00 +0.029 A ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 45 ATOM 45 C LIG 1 4.687 0.508 -1.196 0.00 0.00 +0.228 C BRANCH 45 46 ATOM 46 C LIG 1 5.350 1.865 -1.427 0.00 0.00 +0.251 C ATOM 47 N LIG 1 6.719 1.912 -1.761 0.00 0.00 -0.184 N ATOM 48 H LIG 1 7.070 2.859 -1.891 0.00 0.00 +0.177 HD ATOM 49 O LIG 1 4.754 2.930 -1.316 0.00 0.00 -0.272 OA BRANCH 47 50 ATOM 50 S LIG 1 7.523 0.801 -2.699 0.00 0.00 +0.074 S ATOM 51 O LIG 1 8.506 1.531 -3.466 0.00 0.00 -0.150 OA ATOM 52 O LIG 1 6.533 -0.043 -3.332 0.00 0.00 -0.150 OA BRANCH 50 53 ATOM 53 C LIG 1 8.397 -0.175 -1.504 0.00 0.00 +0.109 A ATOM 54 C LIG 1 8.306 -1.569 -1.551 0.00 0.00 +0.029 A ATOM 55 C LIG 1 8.998 -2.334 -0.612 0.00 0.00 +0.002 A ATOM 56 C LIG 1 9.772 -1.706 0.367 0.00 0.00 +0.000 A ATOM 57 C LIG 1 9.855 -0.314 0.412 0.00 0.00 +0.002 A ATOM 58 C LIG 1 9.169 0.460 -0.525 0.00 0.00 +0.029 A ENDBRANCH 50 53 ENDBRANCH 47 50 ENDBRANCH 45 46 ENDBRANCH 35 45 ENDBRANCH 6 35 TORSDOF 14