REMARK Name = LIG001105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.938 0.231 1.210 0.00 0.00 -0.282 N ATOM 2 C LIG 1 0.928 0.598 0.335 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -0.040 1.283 0.601 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.268 0.045 -0.989 0.00 0.00 +0.045 A ATOM 5 C LIG 1 2.520 -0.572 -0.862 0.00 0.00 -0.018 A ATOM 6 C LIG 1 3.126 -1.170 -1.950 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.452 -1.129 -3.168 0.00 0.00 +0.001 A ATOM 8 C LIG 1 1.194 -0.503 -3.280 0.00 0.00 +0.005 A ATOM 9 C LIG 1 0.545 0.103 -2.184 0.00 0.00 -0.031 A ATOM 10 C LIG 1 3.022 -0.468 0.540 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 3.911 2.284 5.926 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 3.312 1.856 4.944 0.00 0.00 +0.219 C ATOM 13 N LIG 1 3.194 0.507 4.724 0.00 0.00 -0.255 N ATOM 14 H LIG 1 3.677 -0.084 5.388 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 2.764 -0.118 3.575 0.00 0.00 +0.240 C ATOM 16 O LIG 1 2.944 -1.325 3.429 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 2.032 0.777 2.562 0.00 0.00 +0.163 C ATOM 18 C LIG 1 2.678 2.164 2.547 0.00 0.00 +0.041 C ATOM 19 C LIG 1 2.642 2.764 3.943 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 9 20 ATOM 20 C LIG 1 -0.815 0.777 -2.276 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -2.122 -0.033 -2.323 0.00 0.00 +0.029 C ATOM 22 C LIG 1 -1.648 0.769 -3.527 0.00 0.00 +0.023 C BRANCH 21 23 ATOM 23 C LIG 1 -2.092 -1.559 -2.444 0.00 0.00 -0.038 A ATOM 24 C LIG 1 -1.561 -2.364 -1.419 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -1.529 -3.757 -1.520 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -2.043 -4.375 -2.654 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 -2.002 -6.259 -2.800 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -2.594 -3.613 -3.679 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -2.620 -2.220 -3.569 0.00 0.00 +0.005 A ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 C LIG 1 -3.332 0.526 -1.585 0.00 0.00 +0.213 C BRANCH 30 31 ATOM 31 O LIG 1 -3.457 -0.085 -0.298 0.00 0.00 -0.234 OA BRANCH 31 32 ATOM 32 O LIG 1 -3.997 0.940 0.590 0.00 0.00 -0.230 OA BRANCH 32 33 ATOM 33 C LIG 1 -3.115 0.965 1.721 0.00 0.00 +0.256 C BRANCH 33 34 ATOM 34 C LIG 1 -2.987 2.371 2.317 0.00 0.00 +0.216 C ATOM 35 CL LIG 1 -4.563 2.911 2.993 0.00 0.00 -0.081 Cl ATOM 36 CL LIG 1 -1.792 2.352 3.664 0.00 0.00 -0.081 Cl ATOM 37 CL LIG 1 -2.456 3.575 1.100 0.00 0.00 -0.081 Cl ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 9 20 TORSDOF 8