REMARK Name = LIG001556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.110 -0.809 -0.578 0.00 0.00 -0.222 N ATOM 2 C LIG 1 0.865 -0.819 -0.003 0.00 0.00 +0.255 C ATOM 3 O LIG 1 -0.154 -1.321 -0.442 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.973 -0.099 1.272 0.00 0.00 +0.053 A ATOM 5 C LIG 1 2.293 0.305 1.390 0.00 0.00 +0.050 A ATOM 6 C LIG 1 2.758 1.004 2.484 0.00 0.00 +0.014 A ATOM 7 C LIG 1 1.836 1.282 3.490 0.00 0.00 +0.001 A ATOM 8 C LIG 1 0.487 0.881 3.363 0.00 0.00 +0.005 A ATOM 9 C LIG 1 0.004 0.193 2.229 0.00 0.00 -0.030 A ATOM 10 C LIG 1 3.002 -0.113 0.184 0.00 0.00 +0.255 C ATOM 11 O LIG 1 4.160 0.165 -0.057 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 5.175 -0.126 -4.771 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 4.367 -0.509 -3.930 0.00 0.00 +0.219 C ATOM 14 N LIG 1 3.062 -0.105 -3.983 0.00 0.00 -0.255 N ATOM 15 H LIG 1 2.922 0.653 -4.640 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 2.248 -0.068 -2.884 0.00 0.00 +0.240 C ATOM 17 O LIG 1 1.467 0.867 -2.712 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 2.345 -1.273 -1.940 0.00 0.00 +0.171 C ATOM 19 C LIG 1 3.610 -2.110 -2.142 0.00 0.00 +0.041 C ATOM 20 C LIG 1 4.776 -1.340 -2.740 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 9 21 ATOM 21 C LIG 1 -1.443 -0.215 2.059 0.00 0.00 +0.033 C ATOM 22 C LIG 1 -2.429 0.666 1.267 0.00 0.00 +0.029 C ATOM 23 C LIG 1 -2.572 0.480 2.770 0.00 0.00 +0.023 C BRANCH 22 24 ATOM 24 C LIG 1 -1.985 2.042 0.747 0.00 0.00 -0.038 A ATOM 25 C LIG 1 -2.410 3.241 1.347 0.00 0.00 +0.005 A ATOM 26 C LIG 1 -1.996 4.489 0.869 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -1.155 4.561 -0.236 0.00 0.00 +0.018 A ATOM 28 BR LIG 1 -0.588 6.244 -0.881 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 -0.736 3.399 -0.872 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -1.157 2.157 -0.387 0.00 0.00 +0.005 A ENDBRANCH 22 24 BRANCH 22 31 ATOM 31 C LIG 1 -3.435 -0.022 0.347 0.00 0.00 +0.213 C BRANCH 31 32 ATOM 32 O LIG 1 -3.799 -1.312 0.852 0.00 0.00 -0.234 OA BRANCH 32 33 ATOM 33 O LIG 1 -4.420 -2.027 -0.258 0.00 0.00 -0.230 OA BRANCH 33 34 ATOM 34 C LIG 1 -3.474 -3.026 -0.672 0.00 0.00 +0.256 C BRANCH 34 35 ATOM 35 C LIG 1 -3.689 -4.387 0.002 0.00 0.00 +0.216 C ATOM 36 CL LIG 1 -5.353 -4.993 -0.282 0.00 0.00 -0.081 Cl ATOM 37 CL LIG 1 -3.380 -4.327 1.765 0.00 0.00 -0.081 Cl ATOM 38 CL LIG 1 -2.541 -5.579 -0.711 0.00 0.00 -0.081 Cl ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 22 31 ENDBRANCH 9 21 TORSDOF 8