REMARK Name = LIG000653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.407 1.069 0.019 0.00 0.00 -0.222 N ATOM 2 C LIG 1 2.369 0.522 -0.688 0.00 0.00 +0.255 C ATOM 3 O LIG 1 2.347 0.133 -1.839 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.220 0.485 0.213 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.632 0.987 1.432 0.00 0.00 +0.049 A ATOM 6 C LIG 1 0.775 1.078 2.509 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -0.541 0.640 2.316 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -0.973 0.126 1.069 0.00 0.00 -0.020 A ATOM 9 C LIG 1 -0.074 0.050 -0.004 0.00 0.00 +0.022 A ATOM 10 C LIG 1 3.043 1.343 1.308 0.00 0.00 +0.254 C ATOM 11 O LIG 1 3.722 1.769 2.221 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 8.260 1.931 1.611 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 7.236 1.759 0.955 0.00 0.00 +0.219 C ATOM 14 N LIG 1 6.911 0.516 0.483 0.00 0.00 -0.255 N ATOM 15 H LIG 1 7.492 -0.216 0.870 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 5.642 0.124 0.146 0.00 0.00 +0.240 C ATOM 17 O LIG 1 5.266 -1.027 0.364 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 4.758 1.184 -0.515 0.00 0.00 +0.171 C ATOM 19 C LIG 1 5.349 2.594 -0.485 0.00 0.00 +0.041 C ATOM 20 C LIG 1 6.242 2.867 0.713 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 8 21 ATOM 21 C LIG 1 -2.317 -0.312 0.913 0.00 0.00 -0.018 C ATOM 22 C LIG 1 -3.293 -0.958 0.058 0.00 0.00 +0.136 C ATOM 23 C LIG 1 -3.535 -0.377 1.364 0.00 0.00 +0.006 C BRANCH 22 24 ATOM 24 C LIG 1 -3.285 -2.467 -0.023 0.00 0.00 -0.022 A ATOM 25 C LIG 1 -4.385 -3.233 0.414 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -4.393 -4.628 0.325 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -3.296 -5.290 -0.215 0.00 0.00 +0.018 A ATOM 28 BR LIG 1 -3.301 -7.175 -0.340 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 -2.198 -4.568 -0.670 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -2.199 -3.172 -0.577 0.00 0.00 +0.006 A ENDBRANCH 22 24 BRANCH 22 31 ATOM 31 C LIG 1 -3.718 -0.153 -1.114 0.00 0.00 +0.326 C ATOM 32 O LIG 1 -2.948 0.164 -2.011 0.00 0.00 -0.249 OA BRANCH 31 33 ATOM 33 O LIG 1 -5.044 0.163 -1.068 0.00 0.00 -0.459 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.532 1.008 -2.135 0.00 0.00 +0.287 C BRANCH 34 35 ATOM 35 C LIG 1 -5.687 2.477 -1.700 0.00 0.00 +0.224 C ATOM 36 CL LIG 1 -6.376 3.430 -3.055 0.00 0.00 -0.080 Cl ATOM 37 CL LIG 1 -6.809 2.596 -0.303 0.00 0.00 -0.080 Cl ATOM 38 CL LIG 1 -4.123 3.206 -1.229 0.00 0.00 -0.080 Cl ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 22 31 ENDBRANCH 8 21 TORSDOF 7