REMARK Name = LIG000502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.283 -0.180 0.033 0.00 0.00 -0.222 N ATOM 2 C LIG 1 1.004 -0.019 -0.432 0.00 0.00 +0.255 C ATOM 3 O LIG 1 0.058 -0.762 -0.259 0.00 0.00 -0.269 OA ATOM 4 C LIG 1 0.971 1.225 -1.208 0.00 0.00 +0.057 A ATOM 5 C LIG 1 2.260 1.741 -1.169 0.00 0.00 +0.050 A ATOM 6 C LIG 1 2.618 2.909 -1.812 0.00 0.00 +0.014 A ATOM 7 C LIG 1 1.621 3.569 -2.527 0.00 0.00 +0.001 A ATOM 8 C LIG 1 0.308 3.056 -2.564 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -0.048 1.870 -1.892 0.00 0.00 -0.008 A ATOM 10 C LIG 1 3.079 0.860 -0.341 0.00 0.00 +0.255 C ATOM 11 O LIG 1 4.237 1.083 -0.049 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 5.612 -1.381 3.901 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 4.761 -1.366 3.016 0.00 0.00 +0.219 C ATOM 14 N LIG 1 3.447 -1.130 3.313 0.00 0.00 -0.255 N ATOM 15 H LIG 1 3.324 -0.791 4.259 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 2.563 -0.617 2.401 0.00 0.00 +0.240 C ATOM 17 O LIG 1 1.752 0.248 2.728 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 2.637 -1.219 0.993 0.00 0.00 +0.171 C ATOM 19 C LIG 1 3.946 -1.958 0.709 0.00 0.00 +0.041 C ATOM 20 C LIG 1 5.118 -1.486 1.555 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 9 21 ATOM 21 C LIG 1 -1.403 1.438 -1.932 0.00 0.00 -0.017 C ATOM 22 C LIG 1 -2.461 0.601 -1.398 0.00 0.00 +0.136 C ATOM 23 C LIG 1 -2.565 1.524 -2.512 0.00 0.00 +0.006 C BRANCH 22 24 ATOM 24 C LIG 1 -3.143 1.063 -0.120 0.00 0.00 -0.022 A ATOM 25 C LIG 1 -4.519 1.367 -0.090 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -5.160 1.770 1.086 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -4.432 1.870 2.267 0.00 0.00 +0.018 A ATOM 28 BR LIG 1 -5.293 2.412 3.859 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 -3.076 1.567 2.281 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -2.443 1.165 1.099 0.00 0.00 +0.006 A ENDBRANCH 22 24 BRANCH 22 31 ATOM 31 C LIG 1 -2.394 -0.849 -1.764 0.00 0.00 +0.326 C ATOM 32 O LIG 1 -2.087 -1.260 -2.878 0.00 0.00 -0.249 OA BRANCH 31 33 ATOM 33 O LIG 1 -2.709 -1.657 -0.712 0.00 0.00 -0.459 OA BRANCH 33 34 ATOM 34 C LIG 1 -2.487 -3.058 -0.950 0.00 0.00 +0.287 C BRANCH 34 35 ATOM 35 C LIG 1 -2.602 -3.871 0.349 0.00 0.00 +0.224 C ATOM 36 CL LIG 1 -4.228 -3.679 1.080 0.00 0.00 -0.080 Cl ATOM 37 CL LIG 1 -2.355 -5.613 -0.018 0.00 0.00 -0.080 Cl ATOM 38 CL LIG 1 -1.362 -3.373 1.543 0.00 0.00 -0.080 Cl ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 22 31 ENDBRANCH 9 21 TORSDOF 7