REMARK Name = BDB030035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.987 -1.033 -0.567 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 1.299 -0.950 -1.549 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 2.207 -1.145 0.356 0.00 0.00 -0.228 N ATOM 4 H LIG 1 2.032 -0.897 1.334 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 3.432 -0.889 -0.233 0.00 0.00 +0.262 C ATOM 6 O LIG 1 3.563 -0.855 -1.456 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 4.597 -0.645 0.657 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.496 -0.652 2.048 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.312 -0.878 2.641 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.623 -0.422 2.835 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.501 -0.434 4.553 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.860 -0.179 2.239 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.987 -0.162 0.843 0.00 0.00 +0.004 A ATOM 14 C LIG 1 5.846 -0.398 0.061 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 8.290 0.096 0.251 0.00 0.00 +0.089 A ATOM 16 N LIG 1 9.432 0.262 1.005 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 10.399 0.477 0.142 0.00 0.00 +0.199 A ATOM 18 N LIG 1 9.933 0.459 -1.138 0.00 0.00 -0.339 N ATOM 19 C LIG 1 10.713 0.660 -2.331 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.587 0.217 -1.091 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.028 0.294 -0.192 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.065 0.498 1.240 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.301 1.337 -1.136 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.626 -0.409 -0.594 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -5.391 0.475 -0.260 0.00 0.00 +0.076 C ATOM 26 C LIG 1 -4.096 -0.357 -0.133 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -2.801 0.482 -0.165 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -2.984 1.705 -1.070 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -4.101 2.628 -0.571 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -5.180 1.909 0.239 0.00 0.00 +0.022 C BRANCH 25 32 ATOM 31 C LIG 1 -7.165 -1.217 -0.389 0.00 0.00 +0.215 C ATOM 32 N LIG 1 -6.529 -0.227 0.365 0.00 0.00 -0.301 N ATOM 33 C LIG 1 -6.779 -0.002 1.787 0.00 0.00 +0.132 C ATOM 34 O LIG 1 -6.806 -1.493 -1.536 0.00 0.00 -0.276 OA BRANCH 31 36 ATOM 35 C LIG 1 -9.032 -2.895 -0.697 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -8.331 -1.945 0.262 0.00 0.00 +0.092 C ENDBRANCH 31 36 ENDBRANCH 25 32 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8