REMARK Name = BDB064085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.600 0.600 0.945 0.00 0.00 -0.244 N ATOM 2 C LIG 1 1.703 -0.250 1.567 0.00 0.00 +0.144 C ATOM 3 S LIG 1 1.974 -1.466 2.660 0.00 0.00 -0.018 S ATOM 4 N LIG 1 0.429 0.079 1.125 0.00 0.00 -0.292 N ATOM 5 H LIG 1 -0.419 -0.366 1.450 0.00 0.00 +0.154 HD ATOM 6 C LIG 1 0.497 1.118 0.242 0.00 0.00 +0.098 C ATOM 7 C LIG 1 -0.499 1.743 -0.391 0.00 0.00 +0.058 C ATOM 8 C LIG 1 1.940 1.482 0.112 0.00 0.00 +0.267 C ATOM 9 O LIG 1 2.399 2.363 -0.592 0.00 0.00 -0.268 OA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -1.893 1.443 -0.304 0.00 0.00 +0.095 A ATOM 11 C LIG 1 -2.503 0.161 -0.463 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -3.863 0.390 -0.276 0.00 0.00 +0.066 A ATOM 13 C LIG 1 -4.827 -0.622 -0.334 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -4.377 -1.917 -0.604 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -3.024 -2.180 -0.815 0.00 0.00 +0.001 A ATOM 16 N LIG 1 -3.974 1.735 -0.058 0.00 0.00 -0.276 N ATOM 17 H LIG 1 -4.821 2.265 0.108 0.00 0.00 +0.189 HD ATOM 18 C LIG 1 -2.076 -1.151 -0.753 0.00 0.00 +0.012 A ATOM 19 N LIG 1 -2.807 2.397 -0.086 0.00 0.00 -0.173 NA ENDBRANCH 7 10 BRANCH 1 20 ATOM 20 C LIG 1 4.043 0.622 1.094 0.00 0.00 +0.142 C BRANCH 20 22 ATOM 21 C LIG 1 5.321 -1.386 0.270 0.00 0.00 +0.005 C ATOM 22 C LIG 1 4.654 -0.248 0.033 0.00 0.00 -0.015 C ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 3