REMARK Name = LIG000104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.314 -0.230 0.501 0.00 0.00 -0.282 N ATOM 2 C LIG 1 1.998 -0.104 0.072 0.00 0.00 +0.248 C ATOM 3 O LIG 1 1.639 0.223 -1.043 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.131 -0.431 1.223 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.975 -0.652 2.320 0.00 0.00 -0.017 A ATOM 6 C LIG 1 1.461 -0.968 3.566 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.076 -1.062 3.698 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -0.767 -0.842 2.593 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -0.253 -0.524 1.325 0.00 0.00 -0.008 A ATOM 10 C LIG 1 3.404 -0.475 1.929 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 8.213 1.772 -0.913 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 7.074 1.323 -0.826 0.00 0.00 +0.219 C ATOM 13 N LIG 1 6.022 2.128 -0.469 0.00 0.00 -0.255 N ATOM 14 H LIG 1 6.284 3.069 -0.207 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 4.830 1.695 0.067 0.00 0.00 +0.240 C ATOM 16 O LIG 1 4.170 2.438 0.790 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 4.433 0.255 -0.300 0.00 0.00 +0.163 C ATOM 18 C LIG 1 5.663 -0.641 -0.189 0.00 0.00 +0.041 C ATOM 19 C LIG 1 6.750 -0.123 -1.119 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 9 20 ATOM 20 C LIG 1 -1.149 -0.318 0.240 0.00 0.00 -0.026 C ATOM 21 C LIG 1 -2.530 -0.362 -0.210 0.00 0.00 +0.066 C ATOM 22 C LIG 1 -1.383 0.067 -0.980 0.00 0.00 -0.003 C BRANCH 21 23 ATOM 23 C LIG 1 -3.107 -1.707 -0.615 0.00 0.00 -0.031 A ATOM 24 C LIG 1 -3.131 -2.808 0.262 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -3.681 -4.038 -0.115 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -4.226 -4.189 -1.386 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 -4.970 -5.849 -1.899 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -4.229 -3.123 -2.277 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -3.676 -1.898 -1.890 0.00 0.00 +0.006 A ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 C LIG 1 -3.487 0.679 0.315 0.00 0.00 +0.221 C BRANCH 30 31 ATOM 31 O LIG 1 -4.292 1.180 -0.760 0.00 0.00 -0.233 OA BRANCH 31 32 ATOM 32 O LIG 1 -5.118 2.233 -0.177 0.00 0.00 -0.230 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.838 3.408 -0.949 0.00 0.00 +0.256 C BRANCH 33 34 ATOM 34 C LIG 1 -5.594 4.628 -0.410 0.00 0.00 +0.216 C ATOM 35 CL LIG 1 -7.365 4.372 -0.473 0.00 0.00 -0.081 Cl ATOM 36 CL LIG 1 -5.115 4.978 1.283 0.00 0.00 -0.081 Cl ATOM 37 CL LIG 1 -5.197 6.064 -1.413 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