REMARK Name = BDB029980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.278 -0.126 0.952 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.181 0.644 1.298 0.00 0.00 -0.228 N ATOM 3 H LIG 1 0.127 1.632 1.034 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 1.217 -1.354 0.940 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.890 0.413 -0.069 0.00 0.00 +0.004 A ATOM 6 C LIG 1 3.672 -0.191 0.289 0.00 0.00 +0.026 A ATOM 7 C LIG 1 2.534 0.579 0.583 0.00 0.00 +0.075 A ATOM 8 C LIG 1 2.625 1.968 0.518 0.00 0.00 +0.154 A ATOM 9 F LIG 1 1.554 2.732 0.788 0.00 0.00 -0.203 F ATOM 10 C LIG 1 3.828 2.579 0.166 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 3.942 4.297 0.089 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 4.957 1.811 -0.126 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 9.356 -1.270 -1.449 0.00 0.00 +0.150 C ATOM 14 N LIG 1 8.002 -1.165 -0.970 0.00 0.00 -0.339 N ATOM 15 C LIG 1 7.263 -0.020 -0.863 0.00 0.00 +0.115 A ATOM 16 C LIG 1 6.042 -0.425 -0.362 0.00 0.00 +0.089 A ATOM 17 N LIG 1 6.041 -1.789 -0.169 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 7.229 -2.204 -0.542 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -1.165 -0.092 1.323 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -1.004 -1.107 1.202 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.259 0.449 0.120 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -2.190 -0.515 -0.954 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -1.971 1.853 -0.090 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.804 0.267 1.011 0.00 0.00 +0.193 C BRANCH 24 25 ATOM 25 C LIG 1 -5.096 0.544 0.198 0.00 0.00 -0.007 C ATOM 26 C LIG 1 -5.247 -0.472 -0.963 0.00 0.00 +0.036 C ATOM 27 C LIG 1 -6.712 -0.782 -1.248 0.00 0.00 +0.160 C ATOM 28 O LIG 1 -7.366 -1.393 -0.136 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 -6.877 -1.008 1.147 0.00 0.00 +0.160 C ATOM 30 C LIG 1 -6.316 0.408 1.158 0.00 0.00 +0.036 C ATOM 31 C LIG 1 -5.094 1.983 -0.356 0.00 0.00 +0.013 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 6