REMARK Name = BDB065349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.832 -1.598 0.940 0.00 0.00 -0.181 NA ATOM 2 H LIG 1 0.641 -2.602 0.925 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 S LIG 1 2.330 -1.148 1.530 0.00 0.00 +0.076 S ATOM 4 O LIG 1 2.135 -0.327 2.707 0.00 0.00 -0.152 OA ATOM 5 O LIG 1 3.104 -2.372 1.590 0.00 0.00 -0.152 OA BRANCH 3 6 ATOM 6 C LIG 1 3.031 -0.129 0.233 0.00 0.00 +0.194 A ATOM 7 N LIG 1 2.206 0.849 -0.239 0.00 0.00 -0.236 NA ATOM 8 C LIG 1 2.711 1.612 -1.230 0.00 0.00 +0.113 A ATOM 9 C LIG 1 3.980 1.442 -1.766 0.00 0.00 +0.020 A ATOM 10 C LIG 1 4.789 0.426 -1.262 0.00 0.00 +0.005 A ATOM 11 C LIG 1 4.310 -0.385 -0.239 0.00 0.00 +0.049 A ENDBRANCH 3 6 ENDBRANCH 1 3 BRANCH 1 12 ATOM 12 C LIG 1 -0.305 -0.704 1.161 0.00 0.00 +0.185 C BRANCH 12 14 ATOM 13 O LIG 1 -1.623 -2.547 0.337 0.00 0.00 -0.291 OA ATOM 14 C LIG 1 -1.535 -1.335 0.531 0.00 0.00 +0.181 C BRANCH 14 15 ATOM 15 C LIG 1 -2.665 -0.439 0.184 0.00 0.00 +0.054 A ATOM 16 C LIG 1 -3.440 -0.716 -0.943 0.00 0.00 +0.134 A ATOM 17 F LIG 1 -3.159 -1.754 -1.743 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -4.512 0.105 -1.287 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -4.818 1.214 -0.499 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -4.050 1.499 0.630 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -2.974 0.676 0.975 0.00 0.00 +0.014 A ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 1 12 TORSDOF 5