REMARK Name = BDB063694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.557 -0.508 1.280 0.00 0.00 -0.296 N ATOM 2 H LIG 1 -2.403 -1.509 1.301 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.502 0.329 0.971 0.00 0.00 +0.280 C ATOM 4 O LIG 1 -1.671 1.546 0.945 0.00 0.00 -0.267 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -5.022 2.219 0.700 0.00 0.00 +0.032 C ATOM 6 C LIG 1 -4.634 0.777 0.446 0.00 0.00 +0.129 C ATOM 7 N LIG 1 -5.795 -0.138 0.623 0.00 0.00 -0.146 N ATOM 8 C LIG 1 -5.082 -0.989 1.474 0.00 0.00 +0.259 C ATOM 9 O LIG 1 -5.323 -2.116 1.842 0.00 0.00 -0.272 OA ATOM 10 C LIG 1 -3.904 0.038 1.606 0.00 0.00 +0.183 C BRANCH 7 11 ATOM 11 S LIG 1 -6.779 -0.755 -0.554 0.00 0.00 +0.169 S ATOM 12 O LIG 1 -7.970 -1.303 0.047 0.00 0.00 -0.126 OA ATOM 13 O LIG 1 -5.965 -1.501 -1.484 0.00 0.00 -0.126 OA BRANCH 11 14 ATOM 14 O LIG 1 -7.286 0.563 -1.323 0.00 0.00 -0.238 OA ATOM 15 H LIG 1 -8.265 0.551 -1.283 0.00 0.00 +0.246 HD ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 1 10 BRANCH 3 16 ATOM 16 C LIG 1 -0.240 -0.328 0.689 0.00 0.00 +0.190 A ATOM 17 O LIG 1 0.836 0.467 0.391 0.00 0.00 -0.452 OA ATOM 18 C LIG 1 1.908 -0.343 0.163 0.00 0.00 +0.143 A ATOM 19 C LIG 1 1.534 -1.662 0.308 0.00 0.00 +0.049 A ATOM 20 C LIG 1 0.158 -1.654 0.646 0.00 0.00 +0.055 A BRANCH 18 21 ATOM 21 C LIG 1 3.180 0.346 -0.181 0.00 0.00 +0.303 C BRANCH 21 22 ATOM 22 O LIG 1 4.191 -0.654 -0.288 0.00 0.00 -0.483 OA BRANCH 22 23 ATOM 23 C LIG 1 5.461 -0.254 -0.608 0.00 0.00 +0.139 A ATOM 24 C LIG 1 6.431 -1.266 -0.716 0.00 0.00 +0.084 A ATOM 25 CL LIG 1 6.025 -2.929 -0.456 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 7.756 -0.961 -1.038 0.00 0.00 +0.039 A ATOM 27 C LIG 1 8.118 0.364 -1.253 0.00 0.00 +0.019 A ATOM 28 BR LIG 1 9.907 0.791 -1.689 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 7.171 1.381 -1.150 0.00 0.00 +0.019 A ATOM 30 C LIG 1 5.845 1.073 -0.828 0.00 0.00 +0.048 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 3 16 TORSDOF 7