REMARK Name = LIG001216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.917 -0.360 0.417 0.00 0.00 -0.282 N ATOM 2 C LIG 1 2.701 -0.128 1.051 0.00 0.00 +0.248 C ATOM 3 O LIG 1 2.446 -0.167 2.239 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.719 0.168 0.005 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.333 -0.011 -1.227 0.00 0.00 -0.018 A ATOM 6 C LIG 1 1.620 0.201 -2.388 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.276 0.588 -2.277 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -0.372 0.751 -1.025 0.00 0.00 -0.043 A ATOM 9 C LIG 1 0.396 0.550 0.135 0.00 0.00 +0.017 A ATOM 10 C LIG 1 3.742 -0.457 -1.032 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 8.013 1.935 0.608 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 7.207 1.047 0.866 0.00 0.00 +0.219 C ATOM 13 N LIG 1 7.250 -0.154 0.204 0.00 0.00 -0.255 N ATOM 14 H LIG 1 7.984 -0.245 -0.484 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 6.278 -1.126 0.174 0.00 0.00 +0.240 C ATOM 16 O LIG 1 6.326 -2.018 -0.672 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 5.076 -0.934 1.113 0.00 0.00 +0.163 C ATOM 18 C LIG 1 5.537 -0.108 2.320 0.00 0.00 +0.041 C ATOM 19 C LIG 1 6.089 1.233 1.863 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 -1.825 1.167 -0.901 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -2.946 0.142 -0.653 0.00 0.00 +0.029 C ATOM 22 C LIG 1 -2.831 0.873 -1.983 0.00 0.00 +0.023 C BRANCH 21 23 ATOM 23 C LIG 1 -2.638 -1.361 -0.636 0.00 0.00 -0.038 A ATOM 24 C LIG 1 -3.086 -2.220 -1.657 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -2.816 -3.592 -1.635 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -2.098 -4.135 -0.575 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 -1.727 -5.987 -0.541 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -1.659 -3.321 0.462 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -1.935 -1.951 0.431 0.00 0.00 +0.005 A ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 C LIG 1 -4.077 0.524 0.298 0.00 0.00 +0.213 C BRANCH 30 31 ATOM 31 O LIG 1 -4.420 1.910 0.180 0.00 0.00 -0.234 OA BRANCH 31 32 ATOM 32 O LIG 1 -5.502 2.130 1.134 0.00 0.00 -0.230 OA BRANCH 32 33 ATOM 33 C LIG 1 -6.569 2.711 0.376 0.00 0.00 +0.256 C BRANCH 33 34 ATOM 34 C LIG 1 -7.814 2.946 1.240 0.00 0.00 +0.216 C ATOM 35 CL LIG 1 -9.110 3.670 0.228 0.00 0.00 -0.081 Cl ATOM 36 CL LIG 1 -8.425 1.400 1.909 0.00 0.00 -0.081 Cl ATOM 37 CL LIG 1 -7.462 4.069 2.589 0.00 0.00 -0.081 Cl ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 8 20 TORSDOF 8