REMARK Name = BDB013273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.358 -2.289 0.529 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -1.719 -1.013 0.051 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.757 -0.908 -0.912 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -3.010 0.367 -1.467 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.330 1.508 -1.040 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.361 1.406 -0.056 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.440 -2.095 -1.313 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.018 -3.348 -0.861 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -1.063 0.158 0.487 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -1.994 -3.446 0.070 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -4.578 -2.084 -2.153 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.714 -2.869 -2.778 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -5.729 -1.336 -2.017 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -5.850 -0.653 -0.835 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -5.189 -0.895 -0.107 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -6.590 -1.422 -2.889 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -6.963 0.083 -0.380 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -7.116 0.249 1.005 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -8.162 1.016 1.543 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -9.094 1.575 0.664 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -8.971 1.435 -0.737 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -7.899 0.664 -1.234 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -9.972 2.071 -1.723 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -9.220 2.927 -2.764 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -10.744 0.948 -2.441 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -11.015 2.994 -1.054 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -6.228 -0.368 1.867 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -6.667 -1.705 2.140 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -8.280 1.032 2.971 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -7.418 0.796 3.473 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -9.311 1.986 3.860 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -9.574 3.240 3.188 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -8.799 1.965 5.214 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -10.793 0.998 3.852 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 -0.383 -2.392 1.507 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 2.735 -3.394 -0.112 0.00 0.00 +0.126 A ATOM 37 N LIG 1 2.957 -4.608 0.436 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 2.079 -5.041 1.371 0.00 0.00 +0.116 A ATOM 39 C LIG 1 0.965 -4.330 1.767 0.00 0.00 +0.066 A ATOM 40 C LIG 1 0.729 -3.116 1.141 0.00 0.00 +0.133 A ATOM 41 C LIG 1 1.631 -2.617 0.212 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 3.694 -2.931 -1.037 0.00 0.00 -0.299 N ATOM 43 H LIG 1 4.334 -3.724 -1.107 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 5.792 -0.332 0.677 0.00 0.00 +0.134 A ATOM 45 C LIG 1 6.392 0.281 -0.435 0.00 0.00 +0.078 A ATOM 46 C LIG 1 6.024 -0.127 -1.729 0.00 0.00 +0.018 A ATOM 47 C LIG 1 5.098 -1.159 -1.910 0.00 0.00 +0.024 A ATOM 48 C LIG 1 4.501 -1.781 -0.814 0.00 0.00 +0.036 A ATOM 49 C LIG 1 4.869 -1.370 0.477 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 C LIG 1 7.419 1.366 -0.343 0.00 0.00 +0.248 C ATOM 51 N LIG 1 8.195 1.377 0.794 0.00 0.00 -0.310 N ATOM 52 H LIG 1 8.009 0.674 1.502 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 7.546 2.166 -1.261 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 9.344 2.244 0.970 0.00 0.00 +0.120 C BRANCH 54 55 ATOM 55 C LIG 1 10.681 1.472 0.931 0.00 0.00 +0.103 C BRANCH 55 56 ATOM 56 N LIG 1 10.900 0.650 -0.276 0.00 0.00 -0.298 NA ATOM 57 C LIG 1 11.995 -0.319 -0.129 0.00 0.00 +0.107 C ATOM 58 C LIG 1 13.382 0.296 -0.072 0.00 0.00 +0.181 C ATOM 59 S LIG 1 13.700 1.220 -1.551 0.00 0.00 -0.029 S ATOM 60 O LIG 1 13.713 0.292 -2.665 0.00 0.00 -0.174 OA ATOM 61 O LIG 1 14.839 2.084 -1.300 0.00 0.00 -0.174 OA ATOM 62 C LIG 1 12.257 2.242 -1.686 0.00 0.00 +0.181 C ATOM 63 C LIG 1 10.998 1.411 -1.531 0.00 0.00 +0.107 C ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 65 ATOM 64 C LIG 1 5.251 -0.142 2.986 0.00 0.00 +0.277 C ATOM 65 O LIG 1 6.175 0.082 1.927 0.00 0.00 -0.494 OA ENDBRANCH 44 65 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 15