REMARK Name = LIG001080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.094 0.041 -0.008 0.00 0.00 +0.222 A ATOM 2 N LIG 1 -1.505 1.320 0.026 0.00 0.00 -0.194 NA ATOM 3 C LIG 1 -0.506 2.215 -0.046 0.00 0.00 +0.172 A ATOM 4 C LIG 1 0.841 1.929 -0.150 0.00 0.00 +0.148 A ATOM 5 N LIG 1 1.599 3.076 -0.191 0.00 0.00 -0.230 NA ATOM 6 C LIG 1 0.716 4.050 -0.123 0.00 0.00 +0.206 A ATOM 7 C LIG 1 1.198 0.574 -0.183 0.00 0.00 +0.152 A ATOM 8 N LIG 1 -0.586 3.595 -0.033 0.00 0.00 -0.280 N ATOM 9 N LIG 1 0.199 -0.341 -0.108 0.00 0.00 -0.197 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -6.235 -3.973 -0.087 0.00 0.00 +0.109 C ATOM 11 C LIG 1 -4.903 -4.091 0.609 0.00 0.00 +0.213 C ATOM 12 N LIG 1 -4.047 -3.008 0.513 0.00 0.00 -0.299 N ATOM 13 C LIG 1 -2.720 -3.089 1.129 0.00 0.00 +0.126 C ATOM 14 C LIG 1 -1.641 -2.322 0.343 0.00 0.00 +0.127 C ATOM 15 N LIG 1 -2.054 -0.948 0.046 0.00 0.00 -0.297 N ATOM 16 C LIG 1 -3.455 -0.579 0.227 0.00 0.00 +0.127 C ATOM 17 C LIG 1 -4.380 -1.747 -0.160 0.00 0.00 +0.126 C ATOM 18 O LIG 1 -4.615 -5.112 1.233 0.00 0.00 -0.276 OA ENDBRANCH 1 15 BRANCH 8 19 ATOM 19 C LIG 1 -1.747 4.402 0.055 0.00 0.00 +0.087 A ATOM 20 C LIG 1 -1.819 5.779 0.069 0.00 0.00 +0.134 A ATOM 21 N LIG 1 -3.149 6.078 0.166 0.00 0.00 -0.272 N ATOM 22 C LIG 1 -3.745 7.392 0.218 0.00 0.00 +0.172 C ATOM 23 N LIG 1 -3.940 4.991 0.215 0.00 0.00 -0.178 NA ATOM 24 C LIG 1 -3.083 3.968 0.147 0.00 0.00 +0.160 A ENDBRANCH 8 19 BRANCH 7 25 ATOM 25 N LIG 1 2.536 0.173 -0.308 0.00 0.00 -0.320 N ATOM 26 H LIG 1 3.134 0.964 -0.061 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 2.857 -1.038 0.440 0.00 0.00 +0.177 C BRANCH 27 28 ATOM 28 C LIG 1 4.269 -1.487 0.223 0.00 0.00 +0.125 A ATOM 29 N LIG 1 4.805 -1.558 -1.041 0.00 0.00 -0.341 N ATOM 30 H LIG 1 4.314 -1.300 -1.887 0.00 0.00 +0.167 HD ATOM 31 C LIG 1 6.100 -1.992 -0.934 0.00 0.00 +0.068 A ATOM 32 C LIG 1 6.291 -2.169 0.431 0.00 0.00 +0.091 A ATOM 33 C LIG 1 7.533 -2.615 0.901 0.00 0.00 +0.051 A ATOM 34 C LIG 1 8.551 -2.870 -0.029 0.00 0.00 +0.061 A ATOM 35 C LIG 1 8.333 -2.682 -1.403 0.00 0.00 +0.061 A ATOM 36 CL LIG 1 9.567 -2.985 -2.579 0.00 0.00 -0.082 Cl ATOM 37 CL LIG 1 10.070 -3.419 0.593 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 7.093 -2.235 -1.885 0.00 0.00 +0.049 A ATOM 39 N LIG 1 5.154 -1.851 1.130 0.00 0.00 -0.231 NA ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 7 25 TORSDOF 5