REMARK Name = BDB013259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.146 -2.168 0.746 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -2.671 -2.785 -0.413 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -3.019 -1.968 -1.523 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -3.549 -2.606 -2.673 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -3.730 -3.988 -2.736 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.404 -4.777 -1.646 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.877 -0.552 -1.413 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.373 0.018 -0.238 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -2.882 -4.181 -0.498 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -2.012 -0.784 0.837 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -3.229 0.265 -2.517 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.009 -0.126 -3.424 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -3.407 1.606 -2.585 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -4.035 2.301 -1.606 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -3.896 3.303 -1.700 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -2.998 2.211 -3.579 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -5.062 1.957 -0.695 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -5.447 2.942 0.228 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -6.485 2.702 1.133 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -7.132 1.466 1.133 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -6.773 0.451 0.225 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -5.747 0.735 -0.700 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -7.535 -0.889 0.235 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -7.521 -1.497 1.655 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -6.944 -1.957 -0.713 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -8.996 -0.641 -0.198 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -4.807 4.163 0.185 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -3.848 4.258 1.241 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -6.958 3.736 2.006 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -7.191 3.430 2.953 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -8.235 4.688 1.431 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -9.030 3.930 0.490 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -8.835 5.258 2.620 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -7.389 6.000 0.574 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 35 ATOM 35 O LIG 1 -1.835 -2.877 1.887 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 1.431 -4.439 1.124 0.00 0.00 +0.126 A ATOM 37 N LIG 1 1.493 -5.361 2.107 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 0.478 -5.400 2.996 0.00 0.00 +0.116 A ATOM 39 C LIG 1 -0.620 -4.567 2.937 0.00 0.00 +0.066 A ATOM 40 C LIG 1 -0.687 -3.641 1.901 0.00 0.00 +0.133 A ATOM 41 C LIG 1 0.362 -3.558 0.990 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 2.492 -4.455 0.204 0.00 0.00 -0.299 N ATOM 43 H LIG 1 3.091 -5.218 0.526 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 4.363 -1.194 0.248 0.00 0.00 +0.134 A ATOM 45 C LIG 1 5.144 -1.343 -0.916 0.00 0.00 +0.078 A ATOM 46 C LIG 1 4.981 -2.494 -1.705 0.00 0.00 +0.018 A ATOM 47 C LIG 1 4.081 -3.495 -1.335 0.00 0.00 +0.024 A ATOM 48 C LIG 1 3.307 -3.364 -0.179 0.00 0.00 +0.036 A ATOM 49 C LIG 1 3.469 -2.217 0.612 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 C LIG 1 6.172 -0.356 -1.391 0.00 0.00 +0.248 C ATOM 51 N LIG 1 6.590 0.601 -0.497 0.00 0.00 -0.310 N ATOM 52 H LIG 1 6.092 0.661 0.386 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 6.629 -0.440 -2.527 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 7.506 1.668 -0.851 0.00 0.00 +0.120 C BRANCH 54 55 ATOM 55 C LIG 1 8.939 1.167 -1.122 0.00 0.00 +0.103 C BRANCH 55 56 ATOM 56 N LIG 1 9.940 2.254 -1.143 0.00 0.00 -0.299 NA ATOM 57 C LIG 1 11.113 1.856 -1.950 0.00 0.00 +0.096 C ATOM 58 C LIG 1 12.344 2.716 -1.683 0.00 0.00 +0.105 C ATOM 59 S LIG 1 13.058 2.346 -0.046 0.00 0.00 -0.041 S ATOM 60 O LIG 1 13.665 3.764 0.564 0.00 0.00 -0.162 OA ATOM 61 C LIG 1 11.501 1.988 0.823 0.00 0.00 +0.105 C ATOM 62 C LIG 1 10.311 2.719 0.210 0.00 0.00 +0.096 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 64 ATOM 63 C LIG 1 3.484 0.296 1.894 0.00 0.00 +0.277 C ATOM 64 O LIG 1 4.544 -0.062 1.010 0.00 0.00 -0.494 OA ENDBRANCH 44 64 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 15