REMARK Name = LIG000181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.237 -0.352 0.761 0.00 0.00 -0.282 N ATOM 2 C LIG 1 3.315 -1.371 1.696 0.00 0.00 +0.248 C ATOM 3 O LIG 1 4.240 -2.137 1.886 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.033 -1.397 2.405 0.00 0.00 +0.042 A ATOM 5 C LIG 1 1.639 -2.217 3.440 0.00 0.00 +0.013 A ATOM 6 C LIG 1 0.349 -2.037 3.929 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.502 -1.061 3.369 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -0.109 -0.232 2.296 0.00 0.00 -0.038 A ATOM 9 C LIG 1 1.196 -0.429 1.841 0.00 0.00 -0.015 A ATOM 10 C LIG 1 1.929 0.289 0.750 0.00 0.00 +0.145 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 5.709 0.700 -4.043 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 5.337 0.423 -2.907 0.00 0.00 +0.219 C ATOM 13 N LIG 1 5.075 1.409 -1.990 0.00 0.00 -0.255 N ATOM 14 H LIG 1 5.145 2.353 -2.347 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 4.374 1.275 -0.813 0.00 0.00 +0.240 C ATOM 16 O LIG 1 3.912 2.269 -0.259 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 4.253 -0.159 -0.270 0.00 0.00 +0.163 C ATOM 18 C LIG 1 4.027 -1.119 -1.440 0.00 0.00 +0.041 C ATOM 19 C LIG 1 5.171 -1.000 -2.433 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 -1.000 0.822 1.670 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -2.036 0.463 0.593 0.00 0.00 +0.029 C ATOM 22 C LIG 1 -2.466 0.948 1.969 0.00 0.00 +0.023 C BRANCH 21 23 ATOM 23 C LIG 1 -2.333 -0.998 0.237 0.00 0.00 -0.038 A ATOM 24 C LIG 1 -1.370 -1.822 -0.371 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -1.643 -3.154 -0.700 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -2.902 -3.683 -0.439 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 -3.278 -5.481 -0.882 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -3.887 -2.892 0.141 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -3.602 -1.563 0.469 0.00 0.00 +0.005 A ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 C LIG 1 -2.192 1.431 -0.567 0.00 0.00 +0.213 C BRANCH 30 31 ATOM 31 O LIG 1 -3.579 1.559 -0.894 0.00 0.00 -0.234 OA BRANCH 31 32 ATOM 32 O LIG 1 -3.635 2.512 -1.997 0.00 0.00 -0.230 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.631 3.471 -1.622 0.00 0.00 +0.256 C BRANCH 33 34 ATOM 34 C LIG 1 -4.746 4.598 -2.656 0.00 0.00 +0.216 C ATOM 35 CL LIG 1 -5.215 3.959 -4.261 0.00 0.00 -0.081 Cl ATOM 36 CL LIG 1 -3.192 5.480 -2.807 0.00 0.00 -0.081 Cl ATOM 37 CL LIG 1 -6.003 5.766 -2.123 0.00 0.00 -0.081 Cl ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 8 20 TORSDOF 8