REMARK Name = LIG000813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.259 0.819 -1.075 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -3.102 -0.466 -0.927 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -4.499 0.030 -0.452 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -4.740 -0.452 0.986 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -5.909 -1.210 1.035 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -6.384 -1.789 2.193 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.635 -1.596 3.352 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.447 -0.847 3.331 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.170 -2.292 4.833 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -6.472 -1.296 -0.223 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -7.303 -1.817 -0.463 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.988 -0.272 2.140 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -5.712 -0.634 -1.175 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -5.984 -0.615 -2.365 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -4.464 1.591 -0.628 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -4.901 2.081 -2.041 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -4.801 3.598 -2.224 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -5.628 4.331 -1.177 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -5.251 3.899 0.233 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -5.310 2.377 0.410 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -3.029 1.928 -0.464 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -2.780 1.973 0.531 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -3.054 -1.436 -2.099 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -3.115 -2.816 -1.832 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -3.205 -3.227 -0.557 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -3.084 -3.761 -2.859 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -3.148 -5.444 -2.504 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -2.996 -3.343 -4.183 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -2.948 -1.980 -4.472 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -2.980 -1.035 -3.440 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 0.033 -0.054 -1.026 0.00 0.00 -0.314 N ATOM 32 H LIG 1 -0.180 -0.404 -1.952 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -0.925 0.645 -0.322 0.00 0.00 +0.231 C ATOM 34 O LIG 1 -0.767 1.040 0.832 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 1.313 -0.395 -0.437 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 C LIG 1 1.191 -1.602 0.494 0.00 0.00 +0.023 C BRANCH 36 37 ATOM 37 C LIG 1 2.540 -2.073 1.046 0.00 0.00 +0.037 C BRANCH 37 43 ATOM 38 N LIG 1 6.806 -0.586 0.861 0.00 0.00 -0.282 N ATOM 39 C LIG 1 6.655 0.355 1.862 0.00 0.00 +0.248 C ATOM 40 O LIG 1 7.460 1.177 2.253 0.00 0.00 -0.270 OA ATOM 41 C LIG 1 5.287 0.219 2.373 0.00 0.00 +0.042 A ATOM 42 C LIG 1 4.621 -0.736 1.603 0.00 0.00 -0.015 A ATOM 43 C LIG 1 3.291 -1.051 1.862 0.00 0.00 -0.042 A ATOM 44 C LIG 1 2.677 -0.388 2.942 0.00 0.00 +0.004 A ATOM 45 C LIG 1 3.365 0.575 3.707 0.00 0.00 +0.001 A ATOM 46 C LIG 1 4.690 0.893 3.420 0.00 0.00 +0.013 A ATOM 47 C LIG 1 5.550 -1.254 0.553 0.00 0.00 +0.145 C BRANCH 38 54 ATOM 48 O LIG 1 11.001 2.149 -0.163 0.00 0.00 -0.275 OA ATOM 49 C LIG 1 10.102 1.315 -0.073 0.00 0.00 +0.219 C ATOM 50 N LIG 1 9.055 1.327 -0.955 0.00 0.00 -0.255 N ATOM 51 H LIG 1 9.051 2.095 -1.611 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 7.973 0.488 -1.010 0.00 0.00 +0.240 C ATOM 53 O LIG 1 7.049 0.707 -1.794 0.00 0.00 -0.273 OA ATOM 54 C LIG 1 7.951 -0.693 -0.038 0.00 0.00 +0.163 C ATOM 55 C LIG 1 9.297 -0.969 0.628 0.00 0.00 +0.041 C ATOM 56 C LIG 1 10.086 0.270 1.012 0.00 0.00 +0.098 C ENDBRANCH 38 54 ENDBRANCH 37 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 33 TORSDOF 7