REMARK Name = BDB030142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.174 -0.213 1.329 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -1.495 0.535 1.967 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -2.384 -0.869 0.652 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -2.175 -1.367 -0.217 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -3.593 -0.220 0.826 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -3.739 0.650 1.684 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.722 -0.599 -0.065 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -4.601 -1.562 -1.065 0.00 0.00 +0.154 A ATOM 9 F LIG 1 -3.430 -2.189 -1.265 0.00 0.00 -0.203 F ATOM 10 C LIG 1 -5.694 -1.882 -1.868 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 -5.548 -3.074 -3.103 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -6.917 -1.239 -1.681 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -7.064 -0.263 -0.684 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -5.957 0.048 0.120 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 -8.352 0.391 -0.514 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -9.464 0.051 -1.254 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 -10.425 0.842 -0.835 0.00 0.00 +0.199 A ATOM 18 N LIG 1 -9.982 1.680 0.145 0.00 0.00 -0.339 N ATOM 19 C LIG 1 -10.774 2.673 0.824 0.00 0.00 +0.150 C ATOM 20 C LIG 1 -8.661 1.408 0.365 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.050 0.446 0.220 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.290 1.871 0.185 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.112 -0.371 -0.974 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 1.479 0.125 1.092 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 4.204 -0.787 0.053 0.00 0.00 +0.078 C ATOM 26 C LIG 1 4.047 0.444 0.978 0.00 0.00 +0.027 C ATOM 27 C LIG 1 2.664 0.698 0.323 0.00 0.00 +0.015 C ATOM 28 C LIG 1 3.195 -0.099 -0.899 0.00 0.00 +0.027 C BRANCH 25 31 ATOM 29 N LIG 1 7.337 0.122 0.473 0.00 0.00 -0.289 N ATOM 30 C LIG 1 6.624 -1.067 0.359 0.00 0.00 +0.305 C ATOM 31 N LIG 1 5.560 -1.023 -0.546 0.00 0.00 -0.285 N ATOM 32 C LIG 1 5.570 -2.145 -1.480 0.00 0.00 +0.134 C ATOM 33 O LIG 1 6.898 -2.087 0.988 0.00 0.00 -0.252 OA ATOM 34 C LIG 1 7.252 1.200 -0.504 0.00 0.00 +0.133 C BRANCH 29 36 ATOM 35 C LIG 1 9.751 -0.390 0.741 0.00 0.00 +0.024 C ATOM 36 C LIG 1 8.479 0.145 1.381 0.00 0.00 +0.105 C ENDBRANCH 29 36 ENDBRANCH 25 31 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8