REMARK Name = LIG000253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.658 1.314 1.201 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.599 1.512 1.730 0.00 0.00 -0.291 N ATOM 3 C LIG 1 1.302 2.779 1.534 0.00 0.00 +0.132 C ATOM 4 C LIG 1 2.380 2.775 2.623 0.00 0.00 +0.031 C ATOM 5 C LIG 1 2.670 1.293 2.842 0.00 0.00 +0.021 C ATOM 6 C LIG 1 1.307 0.643 2.657 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -1.248 2.218 0.600 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.904 2.803 0.145 0.00 0.00 +0.100 A ATOM 9 S LIG 1 1.769 4.209 -0.827 0.00 0.00 -0.070 S ATOM 10 C LIG 1 2.622 3.421 -2.100 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.962 2.124 -1.705 0.00 0.00 +0.104 A ATOM 12 C LIG 1 3.671 1.308 -2.624 0.00 0.00 +0.097 A ATOM 13 N LIG 1 4.016 1.818 -3.848 0.00 0.00 -0.253 NA ATOM 14 C LIG 1 3.660 3.074 -4.179 0.00 0.00 +0.112 A ATOM 15 C LIG 1 2.959 3.930 -3.355 0.00 0.00 +0.037 A ATOM 16 N LIG 1 2.556 1.802 -0.409 0.00 0.00 -0.240 NA BRANCH 12 17 ATOM 17 C LIG 1 4.083 -0.077 -2.334 0.00 0.00 +0.002 A ATOM 18 C LIG 1 5.255 -0.606 -2.909 0.00 0.00 +0.010 A ATOM 19 C LIG 1 5.670 -1.918 -2.657 0.00 0.00 +0.001 A ATOM 20 C LIG 1 4.914 -2.738 -1.826 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.745 -2.248 -1.253 0.00 0.00 +0.001 A ATOM 22 C LIG 1 3.336 -0.935 -1.507 0.00 0.00 +0.010 A ENDBRANCH 12 17 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 C LIG 1 -1.267 -0.104 1.321 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 -0.674 -1.050 0.248 0.00 0.00 +0.018 C ATOM 25 C LIG 1 -0.991 -2.520 0.591 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.732 -3.433 -0.600 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -1.632 -3.090 -1.787 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.107 -1.637 -1.792 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -1.064 -0.691 -1.205 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 31 ATOM 30 C LIG 1 -3.514 0.144 2.337 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -2.715 -0.000 1.223 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -3.113 0.387 0.371 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -3.100 -0.016 3.483 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -4.956 0.599 2.007 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -5.916 0.332 3.163 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 -5.651 -1.377 0.707 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -5.417 0.064 0.700 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -6.291 0.529 0.454 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 23 31 ENDBRANCH 1 23 TORSDOF 7