REMARK Name = BDB043140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.333 -0.288 0.918 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.767 -0.925 0.038 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.760 -1.595 0.701 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.829 -1.534 1.716 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.715 -0.862 -1.194 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.818 -2.364 0.041 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.627 -3.854 0.423 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.895 -4.875 -0.706 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -1.795 -4.837 -1.789 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.271 -5.315 -3.163 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.334 -6.397 -3.048 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.578 -5.897 -2.313 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.293 -4.763 -1.323 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.217 -1.838 0.470 0.00 0.00 +0.135 C BRANCH 14 15 ATOM 15 O LIG 1 -4.226 -1.575 1.880 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -4.908 -0.895 2.058 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.697 -0.614 -0.318 0.00 0.00 +0.044 C BRANCH 17 18 ATOM 18 C LIG 1 -3.874 0.653 -0.090 0.00 0.00 +0.080 C BRANCH 18 19 ATOM 19 S LIG 1 -4.827 2.137 -0.554 0.00 0.00 -0.088 S BRANCH 19 20 ATOM 20 C LIG 1 -5.867 2.290 0.828 0.00 0.00 +0.169 A ATOM 21 N LIG 1 -6.788 3.300 0.960 0.00 0.00 -0.324 N ATOM 22 C LIG 1 -7.062 4.348 0.002 0.00 0.00 +0.151 C ATOM 23 C LIG 1 -7.434 3.105 2.165 0.00 0.00 +0.064 A ATOM 24 C LIG 1 -6.848 1.970 2.692 0.00 0.00 +0.137 A ATOM 25 N LIG 1 -5.879 1.474 1.860 0.00 0.00 -0.230 NA BRANCH 23 26 ATOM 26 C LIG 1 -8.506 3.963 2.708 0.00 0.00 +0.210 C BRANCH 26 27 ATOM 27 O LIG 1 -9.618 3.814 1.846 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 -10.341 4.339 2.229 0.00 0.00 +0.210 HD ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 N LIG 1 1.121 0.561 0.017 0.00 0.00 -0.300 N ATOM 30 H LIG 1 0.812 0.571 -0.952 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 2.420 0.914 0.326 0.00 0.00 +0.255 C ATOM 32 O LIG 1 2.894 0.699 1.440 0.00 0.00 -0.272 OA BRANCH 31 33 ATOM 33 C LIG 1 3.167 1.665 -0.790 0.00 0.00 +0.267 C BRANCH 33 34 ATOM 34 O LIG 1 4.472 2.031 -0.315 0.00 0.00 -0.437 OA BRANCH 34 35 ATOM 35 C LIG 1 4.956 3.223 -0.745 0.00 0.00 +0.404 C ATOM 36 N LIG 1 6.192 3.510 -0.196 0.00 0.00 -0.267 N ATOM 37 C LIG 1 6.864 4.759 -0.536 0.00 0.00 +0.112 C ATOM 38 C LIG 1 8.369 4.558 -0.651 0.00 0.00 +0.037 C ATOM 39 C LIG 1 8.982 3.956 0.623 0.00 0.00 +0.054 C ATOM 40 C LIG 1 7.933 3.338 1.558 0.00 0.00 +0.037 C ATOM 41 C LIG 1 6.847 2.622 0.765 0.00 0.00 +0.112 C ATOM 42 O LIG 1 4.368 3.948 -1.538 0.00 0.00 -0.226 OA BRANCH 39 43 ATOM 43 N LIG 1 9.755 4.961 1.359 0.00 0.00 -0.327 NA ATOM 44 H LIG 1 10.498 5.327 0.764 0.00 0.00 +0.118 HD ATOM 45 H LIG 1 10.218 4.525 2.156 0.00 0.00 +0.118 HD ENDBRANCH 39 43 ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 3.280 0.867 -2.099 0.00 0.00 +0.089 C BRANCH 46 47 ATOM 47 C LIG 1 3.838 -0.530 -1.944 0.00 0.00 -0.043 A ATOM 48 C LIG 1 5.208 -0.731 -1.733 0.00 0.00 +0.004 A ATOM 49 C LIG 1 5.722 -2.021 -1.587 0.00 0.00 +0.000 A ATOM 50 C LIG 1 4.870 -3.123 -1.642 0.00 0.00 +0.000 A ATOM 51 C LIG 1 3.504 -2.935 -1.847 0.00 0.00 +0.000 A ATOM 52 C LIG 1 2.990 -1.647 -2.002 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 53 ATOM 53 C LIG 1 -0.222 0.528 2.095 0.00 0.00 +0.100 C BRANCH 53 55 ATOM 54 C LIG 1 1.070 -0.796 4.162 0.00 0.00 +0.084 C ATOM 55 S LIG 1 -0.616 -0.495 3.564 0.00 0.00 -0.162 S ENDBRANCH 53 55 ENDBRANCH 1 53 TORSDOF 21