REMARK Name = LIG001076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.093 -0.026 -0.195 0.00 0.00 -0.222 N ATOM 2 C LIG 1 3.218 -0.735 -0.976 0.00 0.00 +0.255 C ATOM 3 O LIG 1 3.447 -1.431 -1.946 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.880 -0.475 -0.450 0.00 0.00 +0.050 A ATOM 5 C LIG 1 2.014 0.391 0.618 0.00 0.00 +0.049 A ATOM 6 C LIG 1 0.924 0.839 1.334 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -0.336 0.377 0.933 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -0.482 -0.512 -0.159 0.00 0.00 -0.020 A ATOM 9 C LIG 1 0.649 -0.944 -0.865 0.00 0.00 +0.022 A ATOM 10 C LIG 1 3.438 0.678 0.776 0.00 0.00 +0.254 C ATOM 11 O LIG 1 3.899 1.400 1.638 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 8.005 2.255 2.041 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 7.300 1.601 1.277 0.00 0.00 +0.219 C ATOM 14 N LIG 1 7.166 0.246 1.437 0.00 0.00 -0.255 N ATOM 15 H LIG 1 7.594 -0.118 2.277 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 6.216 -0.563 0.866 0.00 0.00 +0.240 C ATOM 17 O LIG 1 5.914 -1.635 1.389 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 5.535 -0.041 -0.398 0.00 0.00 +0.171 C ATOM 19 C LIG 1 6.128 1.264 -0.922 0.00 0.00 +0.041 C ATOM 20 C LIG 1 6.502 2.248 0.171 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 8 21 ATOM 21 C LIG 1 -1.773 -0.967 -0.542 0.00 0.00 -0.026 C ATOM 22 C LIG 1 -3.185 -1.020 -0.220 0.00 0.00 +0.066 C ATOM 23 C LIG 1 -2.548 -1.551 -1.410 0.00 0.00 -0.003 C BRANCH 22 24 ATOM 24 C LIG 1 -3.637 -2.068 0.781 0.00 0.00 -0.031 A ATOM 25 C LIG 1 -4.605 -3.035 0.440 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -5.046 -3.992 1.359 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -4.528 -3.996 2.650 0.00 0.00 +0.018 A ATOM 28 BR LIG 1 -5.120 -5.286 3.897 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 -3.579 -3.053 3.026 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -3.143 -2.099 2.100 0.00 0.00 +0.006 A ENDBRANCH 22 24 BRANCH 22 31 ATOM 31 C LIG 1 -4.037 0.227 -0.312 0.00 0.00 +0.221 C BRANCH 31 32 ATOM 32 O LIG 1 -3.452 1.219 -1.168 0.00 0.00 -0.233 OA BRANCH 32 33 ATOM 33 O LIG 1 -4.384 2.341 -1.162 0.00 0.00 -0.230 OA BRANCH 33 34 ATOM 34 C LIG 1 -4.638 2.633 -2.542 0.00 0.00 +0.256 C BRANCH 34 35 ATOM 35 C LIG 1 -5.657 3.768 -2.701 0.00 0.00 +0.216 C ATOM 36 CL LIG 1 -5.063 5.279 -1.946 0.00 0.00 -0.081 Cl ATOM 37 CL LIG 1 -7.226 3.320 -1.959 0.00 0.00 -0.081 Cl ATOM 38 CL LIG 1 -5.931 4.079 -4.448 0.00 0.00 -0.081 Cl ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 22 31 ENDBRANCH 8 21 TORSDOF 8