REMARK Name = BDB044417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.136 0.990 -1.512 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.108 0.798 -2.476 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.857 1.404 -0.650 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.602 1.810 0.483 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.271 1.408 -1.260 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -2.478 2.693 -2.050 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 -3.280 1.279 -0.219 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.397 2.070 0.406 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -3.599 0.031 0.275 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.087 -1.001 -0.162 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.637 0.018 1.420 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -5.184 -1.336 1.482 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -4.521 -2.096 1.583 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.248 -1.686 0.705 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -6.997 -0.900 0.148 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.308 -3.034 0.641 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -7.305 -3.695 -0.179 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -8.725 -3.385 0.305 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.118 -3.351 -1.660 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -7.037 -5.194 0.013 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -3.995 0.393 2.763 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -3.849 1.883 2.970 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -4.982 2.698 3.105 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -4.846 4.078 3.271 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.578 4.655 3.309 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.445 3.853 3.186 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.579 2.473 3.023 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 1.552 0.909 -1.122 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 2.217 2.315 -1.262 0.00 0.00 +0.136 C BRANCH 29 30 ATOM 30 O LIG 1 1.523 3.322 -0.514 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 0.864 2.878 0.063 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 3.705 2.421 -0.887 0.00 0.00 +0.056 C BRANCH 32 33 ATOM 33 C LIG 1 4.004 2.443 0.614 0.00 0.00 +0.168 C BRANCH 33 34 ATOM 34 S LIG 1 4.728 0.947 1.258 0.00 0.00 -0.031 S ATOM 35 O LIG 1 3.915 -0.171 0.823 0.00 0.00 -0.174 OA ATOM 36 O LIG 1 4.981 1.168 2.669 0.00 0.00 -0.174 OA BRANCH 34 37 ATOM 37 C LIG 1 6.311 0.829 0.444 0.00 0.00 +0.170 C BRANCH 37 38 ATOM 38 C LIG 1 7.097 -0.360 0.975 0.00 0.00 +0.058 C BRANCH 38 39 ATOM 39 C LIG 1 8.364 -0.563 0.184 0.00 0.00 -0.046 A ATOM 40 C LIG 1 9.545 0.099 0.546 0.00 0.00 +0.004 A ATOM 41 C LIG 1 10.708 -0.073 -0.206 0.00 0.00 +0.000 A ATOM 42 C LIG 1 10.701 -0.905 -1.325 0.00 0.00 +0.000 A ATOM 43 C LIG 1 9.530 -1.564 -1.695 0.00 0.00 +0.000 A ATOM 44 C LIG 1 8.366 -1.393 -0.946 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 45 ATOM 45 C LIG 1 2.256 -0.151 -1.996 0.00 0.00 +0.028 C BRANCH 45 47 ATOM 46 C LIG 1 1.504 -2.176 -0.617 0.00 0.00 +0.007 C ATOM 47 C LIG 1 1.594 -1.549 -2.007 0.00 0.00 -0.015 C ATOM 48 C LIG 1 2.369 -2.480 -2.943 0.00 0.00 +0.007 C ENDBRANCH 45 47 ENDBRANCH 28 45 ENDBRANCH 1 28 TORSDOF 19