REMARK Name = LIG001058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.064 1.879 1.202 0.00 0.00 -0.216 N ATOM 2 H LIG 1 0.111 2.677 1.811 0.00 0.00 +0.174 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.977 0.927 1.043 0.00 0.00 +0.049 A ATOM 4 C LIG 1 2.262 1.341 0.706 0.00 0.00 +0.034 A ATOM 5 C LIG 1 3.279 0.389 0.514 0.00 0.00 +0.002 A ATOM 6 C LIG 1 3.004 -0.989 0.660 0.00 0.00 +0.071 A ATOM 7 N LIG 1 3.945 -1.933 0.488 0.00 0.00 -0.255 NA ATOM 8 C LIG 1 5.193 -1.531 0.159 0.00 0.00 +0.111 A ATOM 9 C LIG 1 5.559 -0.209 -0.011 0.00 0.00 +0.020 A ATOM 10 C LIG 1 1.710 -1.369 0.989 0.00 0.00 +0.030 A ATOM 11 C LIG 1 4.585 0.765 0.170 0.00 0.00 +0.011 A ATOM 12 C LIG 1 0.694 -0.427 1.178 0.00 0.00 +0.026 A ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 S LIG 1 -0.917 2.359 -0.179 0.00 0.00 +0.072 S ATOM 14 O LIG 1 -0.009 2.422 -1.304 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -1.690 3.518 0.217 0.00 0.00 -0.150 OA BRANCH 13 20 ATOM 16 C LIG 1 -4.834 -2.196 -1.036 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -3.850 -1.086 -0.804 0.00 0.00 -0.050 A ATOM 18 C LIG 1 -4.104 -0.106 0.165 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -3.207 0.946 0.360 0.00 0.00 +0.029 A ATOM 20 C LIG 1 -2.051 1.017 -0.420 0.00 0.00 +0.109 A ATOM 21 C LIG 1 -1.798 0.064 -1.410 0.00 0.00 +0.029 A ATOM 22 C LIG 1 -2.699 -0.985 -1.599 0.00 0.00 +0.005 A ENDBRANCH 13 20 ENDBRANCH 1 13 TORSDOF 3