REMARK Name = BDB029962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.119 -1.139 1.605 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -0.095 -0.324 1.006 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.629 -1.176 1.883 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.996 -2.097 2.140 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.392 -0.290 1.142 0.00 0.00 +0.262 C ATOM 6 O LIG 1 1.871 0.637 0.525 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.863 -0.501 1.105 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.484 -1.576 1.739 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.755 -2.478 2.416 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.869 -1.727 1.673 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 6.638 -3.053 2.460 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.651 -0.808 0.972 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.051 0.279 0.325 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.654 0.421 0.400 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 6.828 1.261 -0.415 0.00 0.00 +0.089 A ATOM 16 N LIG 1 6.272 2.398 -0.957 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 7.259 3.034 -1.545 0.00 0.00 +0.199 A ATOM 18 N LIG 1 8.433 2.356 -1.407 0.00 0.00 -0.339 N ATOM 19 C LIG 1 9.710 2.766 -1.932 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.180 1.220 -0.688 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.471 -2.560 0.862 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.380 -3.641 1.321 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.617 -2.270 -0.546 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.074 -2.727 1.645 0.00 0.00 +0.190 C BRANCH 24 28 ATOM 25 C LIG 1 -5.200 -0.454 -0.379 0.00 0.00 +0.073 C ATOM 26 C LIG 1 -4.249 0.342 0.532 0.00 0.00 +0.022 C ATOM 27 C LIG 1 -2.979 -0.424 0.918 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -3.238 -1.927 1.050 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -3.764 -2.535 -0.266 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -4.448 -1.516 -1.180 0.00 0.00 +0.022 C BRANCH 25 32 ATOM 31 C LIG 1 -7.012 1.172 -0.819 0.00 0.00 +0.213 C ATOM 32 N LIG 1 -5.933 0.435 -1.267 0.00 0.00 -0.312 N ATOM 33 H LIG 1 -5.483 0.727 -2.126 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -7.485 1.063 0.307 0.00 0.00 -0.276 OA BRANCH 31 36 ATOM 35 C LIG 1 -8.744 2.917 -1.379 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -7.548 2.122 -1.871 0.00 0.00 +0.092 C ENDBRANCH 31 36 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8