REMARK Name = LIG000108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.586 2.318 0.673 0.00 0.00 +0.046 A ATOM 2 C LIG 1 1.928 2.075 0.436 0.00 0.00 +0.165 A ATOM 3 N LIG 1 2.630 2.911 1.309 0.00 0.00 -0.221 N ATOM 4 C LIG 1 4.017 2.915 1.318 0.00 0.00 +0.118 A ATOM 5 C LIG 1 4.701 2.106 0.501 0.00 0.00 +0.063 A ATOM 6 C LIG 1 3.892 1.203 -0.393 0.00 0.00 +0.127 A ATOM 7 N LIG 1 1.802 3.656 2.080 0.00 0.00 -0.173 NA ATOM 8 N LIG 1 2.577 1.224 -0.422 0.00 0.00 -0.212 NA ATOM 9 C LIG 1 0.581 3.294 1.692 0.00 0.00 +0.145 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 -4.669 -0.365 -0.544 0.00 0.00 -0.282 N ATOM 11 C LIG 1 -3.906 -0.198 -1.691 0.00 0.00 +0.248 C ATOM 12 O LIG 1 -4.190 -0.512 -2.831 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -2.655 0.446 -1.277 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -2.733 0.711 0.088 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -1.678 1.324 0.744 0.00 0.00 +0.014 A ATOM 16 C LIG 1 -0.528 1.664 0.005 0.00 0.00 -0.012 A ATOM 17 C LIG 1 -0.478 1.385 -1.381 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -1.550 0.771 -2.037 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -4.052 0.259 0.620 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 -9.958 -0.948 0.757 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 -8.829 -0.937 0.276 0.00 0.00 +0.219 C ATOM 22 N LIG 1 -8.344 0.173 -0.368 0.00 0.00 -0.255 N ATOM 23 H LIG 1 -8.953 0.980 -0.330 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 -7.014 0.466 -0.568 0.00 0.00 +0.240 C ATOM 25 O LIG 1 -6.650 1.633 -0.694 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 -6.073 -0.750 -0.602 0.00 0.00 +0.163 C ATOM 27 C LIG 1 -6.462 -1.707 0.521 0.00 0.00 +0.041 C ATOM 28 C LIG 1 -7.910 -2.135 0.341 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 1 16 BRANCH 6 29 ATOM 29 N LIG 1 4.503 0.341 -1.274 0.00 0.00 -0.299 N ATOM 30 H LIG 1 3.812 -0.125 -1.858 0.00 0.00 +0.154 HD BRANCH 29 31 ATOM 31 C LIG 1 5.570 -0.539 -0.979 0.00 0.00 +0.036 A ATOM 32 C LIG 1 5.948 -0.878 0.328 0.00 0.00 +0.072 A ATOM 33 C LIG 1 7.005 -1.751 0.499 0.00 0.00 +0.168 A ATOM 34 O LIG 1 7.493 -2.179 1.695 0.00 0.00 -0.453 OA ATOM 35 C LIG 1 8.556 -3.052 1.258 0.00 0.00 +0.466 C ATOM 36 O LIG 1 8.683 -3.126 -0.178 0.00 0.00 -0.453 OA ATOM 37 C LIG 1 7.682 -2.292 -0.566 0.00 0.00 +0.166 A ATOM 38 C LIG 1 7.339 -1.994 -1.865 0.00 0.00 +0.051 A ATOM 39 C LIG 1 6.272 -1.112 -2.066 0.00 0.00 +0.027 A ENDBRANCH 29 31 ENDBRANCH 6 29 TORSDOF 4