REMARK Name = LIG000163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.019 -3.319 -0.523 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -2.166 -1.959 -0.686 0.00 0.00 -0.313 N ATOM 3 H LIG 1 -2.909 -1.492 -0.171 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.136 -3.974 -1.069 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -3.041 -3.958 0.421 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 -4.216 -3.178 0.630 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 -6.567 -3.154 0.306 0.00 0.00 +0.151 A ATOM 8 C LIG 1 -5.284 -3.425 -0.189 0.00 0.00 +0.148 A ATOM 9 C LIG 1 -5.157 -3.864 -1.512 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -6.290 -4.046 -2.313 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -7.556 -3.784 -1.799 0.00 0.00 +0.020 A ATOM 12 BR LIG 1 -9.081 -4.026 -2.889 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 -7.706 -3.340 -0.491 0.00 0.00 +0.047 A BRANCH 7 14 ATOM 14 S LIG 1 -6.789 -2.591 1.977 0.00 0.00 +0.076 S ATOM 15 O LIG 1 -8.197 -2.305 2.166 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 -6.106 -3.519 2.852 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 N LIG 1 -5.940 -1.133 2.034 0.00 0.00 -0.213 N ATOM 18 H LIG 1 -4.955 -1.312 2.248 0.00 0.00 +0.174 HD BRANCH 17 20 ATOM 19 C LIG 1 -5.018 0.499 0.483 0.00 0.00 +0.146 A ATOM 20 C LIG 1 -6.154 -0.123 1.040 0.00 0.00 +0.090 A ATOM 21 C LIG 1 -7.442 0.314 0.700 0.00 0.00 +0.041 A ATOM 22 C LIG 1 -7.572 1.321 -0.272 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -6.430 1.863 -0.833 0.00 0.00 +0.171 A ATOM 24 O LIG 1 -6.781 2.805 -1.746 0.00 0.00 -0.354 OA ATOM 25 N LIG 1 -8.161 2.909 -1.799 0.00 0.00 -0.082 NA ATOM 26 C LIG 1 -8.627 2.021 -0.909 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -10.085 1.861 -0.703 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -5.131 1.493 -0.497 0.00 0.00 +0.097 A BRANCH 19 30 ATOM 29 C LIG 1 -2.888 1.090 1.252 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -3.787 0.035 0.901 0.00 0.00 -0.493 OA ENDBRANCH 19 30 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 7 14 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 -1.289 -1.177 -1.529 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 0.008 -0.818 -0.808 0.00 0.00 +0.019 C BRANCH 32 33 ATOM 33 C LIG 1 0.888 0.090 -1.669 0.00 0.00 +0.003 C BRANCH 33 34 ATOM 34 C LIG 1 2.264 0.362 -1.054 0.00 0.00 +0.019 C BRANCH 34 35 ATOM 35 C LIG 1 2.197 1.117 0.275 0.00 0.00 +0.101 C BRANCH 35 36 ATOM 36 N LIG 1 3.523 1.537 0.715 0.00 0.00 -0.343 N ATOM 37 H LIG 1 3.937 2.253 0.107 0.00 0.00 +0.146 HD BRANCH 36 38 ATOM 38 C LIG 1 4.474 0.620 1.157 0.00 0.00 +0.040 A ATOM 39 C LIG 1 5.832 0.910 1.091 0.00 0.00 +0.070 A ATOM 40 C LIG 1 6.527 2.055 0.497 0.00 0.00 +0.256 C ATOM 41 N LIG 1 7.865 1.875 0.724 0.00 0.00 -0.222 N ATOM 42 C LIG 1 8.108 0.672 1.325 0.00 0.00 +0.255 C ATOM 43 O LIG 1 9.174 0.148 1.590 0.00 0.00 -0.270 OA ATOM 44 O LIG 1 5.975 2.965 -0.097 0.00 0.00 -0.269 OA ATOM 45 C LIG 1 6.808 0.061 1.588 0.00 0.00 +0.051 A ATOM 46 C LIG 1 6.500 -1.137 2.197 0.00 0.00 +0.014 A ATOM 47 C LIG 1 5.148 -1.456 2.307 0.00 0.00 +0.003 A ATOM 48 C LIG 1 4.153 -0.584 1.805 0.00 0.00 +0.024 A BRANCH 41 49 ATOM 49 C LIG 1 8.883 2.742 0.150 0.00 0.00 +0.171 C ATOM 50 C LIG 1 9.412 2.115 -1.144 0.00 0.00 +0.240 C ATOM 51 O LIG 1 8.786 1.298 -1.816 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 10.637 2.578 -1.571 0.00 0.00 -0.255 N ATOM 53 H LIG 1 10.983 2.178 -2.433 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 11.500 3.416 -0.910 0.00 0.00 +0.219 C ATOM 55 O LIG 1 12.590 3.710 -1.392 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 11.010 4.002 0.394 0.00 0.00 +0.098 C ATOM 57 C LIG 1 10.040 3.061 1.093 0.00 0.00 +0.041 C ENDBRANCH 41 49 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 15