REMARK Name = LIG000080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.904 -0.324 1.343 0.00 0.00 +0.191 A ATOM 2 N LIG 1 2.599 0.718 0.867 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 1.879 1.511 0.049 0.00 0.00 +0.118 A ATOM 4 C LIG 1 0.553 1.275 -0.250 0.00 0.00 +0.124 A ATOM 5 N LIG 1 0.200 2.259 -1.124 0.00 0.00 -0.272 N ATOM 6 H LIG 1 -0.692 2.380 -1.590 0.00 0.00 +0.189 HD ATOM 7 N LIG 1 1.181 3.144 -1.384 0.00 0.00 -0.176 NA ATOM 8 C LIG 1 -0.117 0.194 0.294 0.00 0.00 +0.149 A ATOM 9 C LIG 1 2.223 2.684 -0.669 0.00 0.00 +0.091 A ATOM 10 N LIG 1 0.610 -0.613 1.096 0.00 0.00 -0.205 NA ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 3.553 3.379 -0.692 0.00 0.00 +0.035 C ATOM 12 C LIG 1 3.450 4.825 -0.204 0.00 0.00 +0.014 C ATOM 13 C LIG 1 4.196 3.321 -2.079 0.00 0.00 +0.014 C ENDBRANCH 9 11 BRANCH 8 14 ATOM 14 N LIG 1 -1.455 -0.065 0.021 0.00 0.00 -0.323 N ATOM 15 H LIG 1 -2.016 0.770 -0.087 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 C LIG 1 -2.081 -1.070 0.869 0.00 0.00 +0.138 C BRANCH 16 17 ATOM 17 C LIG 1 -3.550 -1.151 0.521 0.00 0.00 -0.030 A ATOM 18 C LIG 1 -3.959 -1.726 -0.689 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -5.314 -1.788 -1.026 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.285 -1.272 -0.155 0.00 0.00 +0.065 A ATOM 21 C LIG 1 -5.881 -0.691 1.054 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -4.523 -0.630 1.386 0.00 0.00 +0.007 A BRANCH 20 23 ATOM 23 N LIG 1 -7.660 -1.347 -0.519 0.00 0.00 -0.240 N ATOM 24 N LIG 1 -8.042 -1.900 -1.701 0.00 0.00 -0.175 NA ATOM 25 C LIG 1 -9.371 -1.804 -1.710 0.00 0.00 +0.135 A ATOM 26 C LIG 1 -9.873 -1.193 -0.553 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -8.756 -0.908 0.197 0.00 0.00 +0.114 A ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 1 28 ATOM 28 S LIG 1 2.744 -1.465 2.424 0.00 0.00 -0.083 S BRANCH 28 29 ATOM 29 C LIG 1 4.475 -1.244 1.865 0.00 0.00 +0.108 C BRANCH 29 30 ATOM 30 C LIG 1 4.703 -1.831 0.464 0.00 0.00 +0.124 C BRANCH 30 32 ATOM 31 C LIG 1 7.252 -2.036 0.742 0.00 0.00 +0.006 C ATOM 32 C LIG 1 6.095 -1.502 -0.093 0.00 0.00 +0.029 C ENDBRANCH 30 32 BRANCH 30 33 ATOM 33 O LIG 1 4.552 -3.253 0.494 0.00 0.00 -0.391 OA ATOM 34 H LIG 1 3.675 -3.436 0.880 0.00 0.00 +0.210 HD ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 10