REMARK Name = BDB054204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.010 0.906 0.305 0.00 0.00 -0.337 N ATOM 2 C LIG 1 -1.726 0.405 0.225 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.793 -0.943 0.583 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.600 -1.690 0.595 0.00 0.00 +0.012 A ATOM 5 C LIG 1 0.609 -1.073 0.242 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.663 0.274 -0.135 0.00 0.00 +0.035 A ATOM 7 C LIG 1 -3.162 -1.250 0.875 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -0.511 1.031 -0.124 0.00 0.00 +0.049 A ATOM 9 C LIG 1 -3.877 -0.081 0.689 0.00 0.00 +0.092 A ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 1.944 0.785 -0.451 0.00 0.00 -0.297 N ATOM 11 H LIG 1 2.691 0.136 -0.259 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 2.352 1.925 -1.097 0.00 0.00 +0.135 C ATOM 13 S LIG 1 1.458 3.022 -1.984 0.00 0.00 -0.019 S BRANCH 12 14 ATOM 14 N LIG 1 3.696 2.185 -1.026 0.00 0.00 -0.326 N ATOM 15 H LIG 1 3.974 3.018 -1.533 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 C LIG 1 4.752 1.458 -0.330 0.00 0.00 +0.108 C BRANCH 16 17 ATOM 17 C LIG 1 5.329 0.329 -1.188 0.00 0.00 +0.056 C BRANCH 17 18 ATOM 18 C LIG 1 6.343 -0.480 -0.446 0.00 0.00 -0.021 A ATOM 19 C LIG 1 7.727 -0.161 -0.261 0.00 0.00 +0.003 A ATOM 20 C LIG 1 8.295 -1.186 0.495 0.00 0.00 +0.047 A ATOM 21 C LIG 1 9.645 -1.195 0.869 0.00 0.00 +0.026 A ATOM 22 C LIG 1 10.438 -0.122 0.455 0.00 0.00 +0.002 A ATOM 23 C LIG 1 9.902 0.917 -0.302 0.00 0.00 +0.001 A ATOM 24 N LIG 1 7.299 -2.098 0.755 0.00 0.00 -0.360 N ATOM 25 H LIG 1 7.428 -2.950 1.282 0.00 0.00 +0.165 HD ATOM 26 C LIG 1 8.551 0.910 -0.667 0.00 0.00 +0.010 A ATOM 27 C LIG 1 6.120 -1.683 0.197 0.00 0.00 +0.087 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 6 10 BRANCH 1 28 ATOM 28 C LIG 1 -3.410 2.260 -0.059 0.00 0.00 +0.217 C BRANCH 28 30 ATOM 29 N LIG 1 -2.376 4.457 0.599 0.00 0.00 -0.301 N ATOM 30 C LIG 1 -3.016 3.280 0.999 0.00 0.00 +0.235 C ATOM 31 O LIG 1 -3.287 3.075 2.187 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 32 C LIG 1 -3.120 6.377 1.998 0.00 0.00 +0.024 C ATOM 33 C LIG 1 -1.999 5.411 1.646 0.00 0.00 +0.104 C ENDBRANCH 29 33 BRANCH 29 34 ATOM 34 C LIG 1 -2.184 4.879 -0.792 0.00 0.00 +0.104 C ATOM 35 C LIG 1 -3.466 5.371 -1.447 0.00 0.00 +0.024 C ENDBRANCH 29 34 ENDBRANCH 28 30 ENDBRANCH 1 28 BRANCH 7 36 ATOM 36 C LIG 1 -3.720 -2.569 1.319 0.00 0.00 +0.121 C BRANCH 36 37 ATOM 37 N LIG 1 -4.565 -3.156 0.268 0.00 0.00 -0.296 NA ATOM 38 C LIG 1 -3.769 -3.518 -0.928 0.00 0.00 +0.100 C ATOM 39 C LIG 1 -4.423 -4.641 -1.761 0.00 0.00 +0.099 C ATOM 40 N LIG 1 -4.496 -5.919 -1.021 0.00 0.00 -0.303 NA ATOM 41 C LIG 1 -5.516 -6.786 -1.602 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -4.717 -5.693 0.421 0.00 0.00 +0.099 C ATOM 43 C LIG 1 -5.326 -4.316 0.772 0.00 0.00 +0.100 C ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 12