REMARK Name = LIG001788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.174 -0.962 -0.703 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.034 -2.341 -0.669 0.00 0.00 -0.288 N ATOM 3 C LIG 1 1.179 -2.900 0.053 0.00 0.00 +0.162 C ATOM 4 C LIG 1 2.275 -2.923 -0.998 0.00 0.00 +0.033 C ATOM 5 C LIG 1 1.499 -3.344 -2.255 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.029 -2.980 -1.979 0.00 0.00 +0.109 C ATOM 7 O LIG 1 0.667 -0.159 -0.300 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.547 -2.405 1.475 0.00 0.00 +0.238 C ATOM 9 N LIG 1 2.168 -1.173 1.519 0.00 0.00 -0.276 N ATOM 10 H LIG 1 2.108 -0.603 0.672 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 1.280 -3.106 2.450 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 C LIG 1 2.663 -0.544 2.650 0.00 0.00 +0.120 A ATOM 13 C LIG 1 3.233 0.715 2.796 0.00 0.00 +0.123 A ATOM 14 N LIG 1 3.676 1.019 4.078 0.00 0.00 -0.139 NA ATOM 15 N LIG 1 3.450 0.028 4.921 0.00 0.00 -0.108 NA ATOM 16 S LIG 1 2.716 -1.284 4.193 0.00 0.00 +0.052 S BRANCH 13 17 ATOM 17 C LIG 1 3.445 1.660 1.714 0.00 0.00 +0.005 A ATOM 18 C LIG 1 2.371 2.193 0.994 0.00 0.00 +0.010 A ATOM 19 C LIG 1 2.600 3.097 -0.046 0.00 0.00 +0.001 A ATOM 20 C LIG 1 3.902 3.481 -0.364 0.00 0.00 +0.000 A ATOM 21 C LIG 1 4.976 2.969 0.361 0.00 0.00 +0.001 A ATOM 22 C LIG 1 4.749 2.065 1.401 0.00 0.00 +0.010 A ENDBRANCH 13 17 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 C LIG 1 -1.611 -0.530 -1.085 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 -1.631 0.563 -2.179 0.00 0.00 +0.018 C ATOM 25 C LIG 1 -3.071 0.856 -2.629 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -3.116 1.770 -3.856 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -1.956 2.761 -3.925 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -1.430 3.108 -2.541 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -0.900 1.872 -1.808 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 31 ATOM 30 C LIG 1 -2.846 -1.018 0.986 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -2.221 -0.092 0.172 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -1.762 0.682 0.630 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -3.186 -2.126 0.566 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -3.163 -0.560 2.438 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -2.172 0.439 3.033 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 -2.089 -2.458 3.598 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -3.336 -1.750 3.311 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -3.941 -2.400 2.796 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 23 31 ENDBRANCH 1 23 TORSDOF 8