REMARK Name = LIG001734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.979 -0.074 -0.839 0.00 0.00 -0.222 N ATOM 2 C LIG 1 3.189 -0.321 0.248 0.00 0.00 +0.255 C ATOM 3 O LIG 1 3.502 -0.386 1.420 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.826 -0.488 -0.250 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.864 -0.343 -1.621 0.00 0.00 +0.049 A ATOM 6 C LIG 1 0.730 -0.457 -2.392 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -0.471 -0.717 -1.721 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -0.546 -0.852 -0.304 0.00 0.00 -0.043 A ATOM 9 C LIG 1 0.650 -0.748 0.430 0.00 0.00 +0.017 A ATOM 10 C LIG 1 3.252 -0.087 -1.999 0.00 0.00 +0.254 C ATOM 11 O LIG 1 3.633 0.045 -3.146 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 7.427 -0.025 2.838 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 6.868 -0.007 1.744 0.00 0.00 +0.219 C ATOM 14 N LIG 1 6.553 1.182 1.140 0.00 0.00 -0.255 N ATOM 15 H LIG 1 6.720 2.000 1.711 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 5.711 1.374 0.073 0.00 0.00 +0.240 C ATOM 17 O LIG 1 5.193 2.473 -0.124 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 5.417 0.157 -0.802 0.00 0.00 +0.171 C ATOM 19 C LIG 1 6.261 -1.067 -0.454 0.00 0.00 +0.041 C ATOM 20 C LIG 1 6.450 -1.273 1.038 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 8 21 ATOM 21 C LIG 1 -1.891 -1.128 0.343 0.00 0.00 +0.033 C ATOM 22 C LIG 1 -2.817 0.017 0.792 0.00 0.00 +0.029 C ATOM 23 C LIG 1 -2.144 -0.893 1.809 0.00 0.00 +0.023 C BRANCH 22 24 ATOM 24 C LIG 1 -2.340 1.472 0.717 0.00 0.00 -0.038 A ATOM 25 C LIG 1 -2.101 2.232 1.877 0.00 0.00 +0.005 A ATOM 26 C LIG 1 -1.676 3.562 1.810 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -1.494 4.165 0.570 0.00 0.00 +0.018 A ATOM 28 BR LIG 1 -0.921 5.963 0.472 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 -1.740 3.452 -0.598 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -2.165 2.122 -0.519 0.00 0.00 +0.005 A ENDBRANCH 22 24 BRANCH 22 31 ATOM 31 C LIG 1 -4.321 -0.126 0.577 0.00 0.00 +0.213 C BRANCH 31 32 ATOM 32 O LIG 1 -4.740 -1.492 0.672 0.00 0.00 -0.234 OA BRANCH 32 33 ATOM 33 O LIG 1 -6.181 -1.477 0.446 0.00 0.00 -0.230 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.418 -2.445 -0.583 0.00 0.00 +0.256 C BRANCH 34 35 ATOM 35 C LIG 1 -7.897 -2.486 -0.991 0.00 0.00 +0.216 C ATOM 36 CL LIG 1 -8.422 -0.897 -1.633 0.00 0.00 -0.081 Cl ATOM 37 CL LIG 1 -8.119 -3.713 -2.283 0.00 0.00 -0.081 Cl ATOM 38 CL LIG 1 -8.937 -2.932 0.395 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