USER Name = USER x y z vdW Elec q Type USER _______ _______ _______ _____ _____ ______ ____ ROOT HETATM 1 C LIG 1 6.641 6.217 -5.178 0.00 0.00 +0.151 C ENDROOT BRANCH 1 2 HETATM 2 O LIG 1 7.147 5.487 -4.042 0.00 0.00 -0.389 OA HETATM 3 H LIG 1 8.118 5.499 -4.086 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 HETATM 4 C LIG 1 5.138 6.517 -4.974 0.00 0.00 +0.142 C BRANCH 4 5 HETATM 5 N LIG 1 4.836 7.378 -3.785 0.00 0.00 -0.174 NA BRANCH 5 6 HETATM 6 S LIG 1 3.424 6.922 -2.887 0.00 0.00 +0.061 S HETATM 7 O LIG 1 3.322 5.469 -2.860 0.00 0.00 -0.153 OA HETATM 8 O LIG 1 3.424 7.694 -1.659 0.00 0.00 -0.153 OA BRANCH 6 9 HETATM 9 C LIG 1 2.009 7.506 -3.822 0.00 0.00 +0.106 A HETATM 10 C LIG 1 0.750 7.446 -3.208 0.00 0.00 +0.029 A HETATM 11 C LIG 1 -0.367 8.008 -3.840 0.00 0.00 +0.017 A HETATM 12 C LIG 1 -0.228 8.639 -5.082 0.00 0.00 +0.059 A HETATM 13 C LIG 1 1.020 8.658 -5.711 0.00 0.00 +0.017 A HETATM 14 C LIG 1 2.132 8.094 -5.083 0.00 0.00 +0.029 A BRANCH 12 15 HETATM 15 C LIG 1 -1.343 9.341 -5.758 0.00 0.00 +0.337 C HETATM 16 O LIG 1 -1.328 9.765 -6.899 0.00 0.00 -0.245 OA BRANCH 15 17 HETATM 17 O LIG 1 -2.389 9.555 -4.942 0.00 0.00 -0.477 OA HETATM 18 H LIG 1 -3.002 10.094 -5.486 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 19 HETATM 19 C LIG 1 5.080 8.857 -3.741 0.00 0.00 +0.112 C BRANCH 19 21 HETATM 20 C LIG 1 5.797 9.504 -6.122 0.00 0.00 +0.008 C HETATM 21 C LIG 1 6.147 9.501 -4.634 0.00 0.00 -0.001 C HETATM 22 C LIG 1 6.317 10.971 -4.212 0.00 0.00 +0.008 C ENDBRANCH 19 21 ENDBRANCH 5 19 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 23 HETATM 23 C LIG 1 6.977 5.405 -6.474 0.00 0.00 +0.110 C BRANCH 23 24 HETATM 24 N LIG 1 6.659 3.998 -6.260 0.00 0.00 -0.275 N HETATM 25 C LIG 1 5.452 3.435 -6.505 0.00 0.00 +0.401 C HETATM 26 O LIG 1 4.574 3.876 -7.218 0.00 0.00 -0.226 OA HETATM 27 H LIG 1 7.133 3.550 -5.483 0.00 0.00 +0.152 HD BRANCH 25 28 HETATM 28 O LIG 1 5.375 2.305 -5.771 0.00 0.00 -0.444 OA BRANCH 28 29 HETATM 29 C LIG 1 4.219 1.507 -5.993 0.00 0.00 +0.212 C HETATM 30 C LIG 1 4.518 0.419 -7.007 0.00 0.00 +0.208 C HETATM 31 O LIG 1 3.667 -0.681 -6.688 0.00 0.00 -0.347 OA HETATM 32 C LIG 1 3.306 -0.582 -5.308 0.00 0.00 +0.257 C HETATM 33 C LIG 1 3.840 0.727 -4.757 0.00 0.00 +0.090 C HETATM 34 C LIG 1 4.970 0.312 -3.838 0.00 0.00 +0.040 C HETATM 35 C LIG 1 4.533 -1.065 -3.406 0.00 0.00 +0.163 C HETATM 36 O LIG 1 3.889 -1.642 -4.545 0.00 0.00 -0.351 OA ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 23 24 BRANCH 23 37 HETATM 37 C LIG 1 6.423 6.039 -7.777 0.00 0.00 +0.060 C BRANCH 37 38 HETATM 38 C LIG 1 6.729 5.393 -9.113 0.00 0.00 -0.046 A HETATM 39 C LIG 1 5.962 5.784 -10.227 0.00 0.00 +0.004 A HETATM 40 C LIG 1 6.195 5.239 -11.491 0.00 0.00 +0.000 A HETATM 41 C LIG 1 7.202 4.296 -11.663 0.00 0.00 +0.000 A HETATM 42 C LIG 1 7.977 3.905 -10.572 0.00 0.00 +0.000 A HETATM 43 C LIG 1 7.747 4.454 -9.308 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 23 37 ENDBRANCH 1 23 TORSDOF 15 TER