REMARK Name = BDB043229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.777 -0.914 0.355 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.289 -1.766 0.145 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.108 -1.624 0.736 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.647 -0.744 -0.500 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.523 -2.524 -1.088 0.00 0.00 +0.103 C BRANCH 5 6 ATOM 6 C LIG 1 -0.604 -3.552 -1.364 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -0.538 -4.885 -0.583 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -0.554 -4.717 0.941 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -0.578 -6.070 1.652 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.587 -6.951 1.216 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.635 -7.113 -0.301 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.649 -5.762 -1.016 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 0.794 -1.641 -2.349 0.00 0.00 +0.156 C BRANCH 13 14 ATOM 14 O LIG 1 -0.285 -0.809 -2.763 0.00 0.00 -0.388 OA ATOM 15 H LIG 1 -0.910 -0.699 -2.010 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 2.108 -0.864 -2.379 0.00 0.00 +0.199 C BRANCH 16 17 ATOM 17 S LIG 1 2.430 0.191 -0.978 0.00 0.00 -0.020 S ATOM 18 O LIG 1 1.324 1.121 -0.830 0.00 0.00 -0.174 OA ATOM 19 O LIG 1 2.806 -0.633 0.160 0.00 0.00 -0.174 OA BRANCH 17 20 ATOM 20 C LIG 1 3.815 1.191 -1.455 0.00 0.00 +0.261 C BRANCH 20 21 ATOM 21 C LIG 1 4.982 0.400 -1.955 0.00 0.00 +0.234 C ATOM 22 N LIG 1 6.002 1.092 -2.551 0.00 0.00 -0.313 N ATOM 23 H LIG 1 6.738 0.498 -2.918 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 5.083 -0.820 -1.873 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 6.049 2.514 -2.861 0.00 0.00 +0.119 C BRANCH 25 26 ATOM 26 C LIG 1 7.435 2.973 -3.359 0.00 0.00 +0.103 C BRANCH 26 27 ATOM 27 N LIG 1 8.441 3.272 -2.340 0.00 0.00 -0.297 NA ATOM 28 C LIG 1 8.230 4.535 -1.617 0.00 0.00 +0.112 C ATOM 29 C LIG 1 8.358 4.410 -0.090 0.00 0.00 +0.175 C ATOM 30 O LIG 1 9.576 3.781 0.308 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 9.889 2.606 -0.456 0.00 0.00 +0.175 C ATOM 32 C LIG 1 8.790 2.168 -1.442 0.00 0.00 +0.112 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 33 ATOM 33 C LIG 1 -0.778 -0.169 1.708 0.00 0.00 +0.165 C BRANCH 33 35 ATOM 34 C LIG 1 -1.816 1.915 2.580 0.00 0.00 +0.234 C ATOM 35 N LIG 1 -1.811 0.862 1.709 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -2.487 0.842 0.945 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -1.086 1.930 3.576 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 -2.832 3.061 2.335 0.00 0.00 +0.166 C BRANCH 38 40 ATOM 39 C LIG 1 -3.896 2.574 0.112 0.00 0.00 +0.401 C ATOM 40 N LIG 1 -3.228 3.393 0.966 0.00 0.00 -0.269 N ATOM 41 H LIG 1 -3.342 4.368 0.734 0.00 0.00 +0.153 HD ATOM 42 O LIG 1 -3.997 1.366 0.234 0.00 0.00 -0.226 OA BRANCH 39 43 ATOM 43 O LIG 1 -4.380 3.320 -0.904 0.00 0.00 -0.445 OA BRANCH 43 45 ATOM 44 C LIG 1 -5.454 3.849 -2.941 0.00 0.00 +0.055 C ATOM 45 C LIG 1 -5.067 2.685 -2.014 0.00 0.00 +0.107 C ATOM 46 C LIG 1 -6.349 1.979 -1.557 0.00 0.00 +0.055 C ATOM 47 C LIG 1 -4.130 1.740 -2.777 0.00 0.00 +0.055 C ENDBRANCH 43 45 ENDBRANCH 39 43 ENDBRANCH 38 40 BRANCH 38 48 ATOM 48 C LIG 1 -3.976 3.062 3.370 0.00 0.00 +0.067 C BRANCH 48 49 ATOM 49 C LIG 1 -5.182 2.209 3.073 0.00 0.00 -0.045 A ATOM 50 C LIG 1 -6.352 2.785 2.557 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -7.468 1.994 2.276 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -7.422 0.620 2.501 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -6.267 0.040 3.017 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -5.154 0.831 3.309 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 38 48 ENDBRANCH 34 38 ENDBRANCH 33 35 BRANCH 33 55 ATOM 55 C LIG 1 -0.855 -1.133 2.906 0.00 0.00 +0.086 C BRANCH 55 56 ATOM 56 C LIG 1 -2.135 -1.886 3.086 0.00 0.00 +0.038 A ATOM 57 N LIG 1 -2.404 -2.571 4.249 0.00 0.00 -0.348 N ATOM 58 H LIG 1 -1.812 -2.617 5.065 0.00 0.00 +0.166 HD ATOM 59 C LIG 1 -3.619 -3.172 4.112 0.00 0.00 +0.196 A ATOM 60 N LIG 1 -4.150 -2.919 2.939 0.00 0.00 -0.244 NA ATOM 61 C LIG 1 -3.244 -2.112 2.296 0.00 0.00 +0.133 A ENDBRANCH 55 56 ENDBRANCH 33 55 ENDBRANCH 1 33 TORSDOF 22