REMARK Name = LIG000684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.079 0.273 -0.269 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -2.195 1.325 -0.262 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.792 1.121 -0.601 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.307 2.498 -1.042 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -1.141 3.450 -0.184 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.491 2.735 -0.061 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.715 -0.860 -0.606 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.007 0.634 0.624 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.188 -0.001 0.303 0.00 0.00 -0.307 N ATOM 10 H LIG 1 1.341 -0.297 -0.652 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.336 0.860 1.783 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.052 -0.568 1.324 0.00 0.00 +0.100 C ATOM 13 C LIG 1 1.478 -1.878 1.874 0.00 0.00 +0.033 C BRANCH 12 14 ATOM 14 C LIG 1 3.455 -0.713 0.758 0.00 0.00 -0.027 A ATOM 15 C LIG 1 4.406 0.287 1.014 0.00 0.00 +0.006 A ATOM 16 C LIG 1 5.697 0.202 0.484 0.00 0.00 +0.009 A ATOM 17 C LIG 1 6.065 -0.880 -0.323 0.00 0.00 -0.010 A ATOM 18 C LIG 1 5.117 -1.874 -0.592 0.00 0.00 +0.009 A ATOM 19 C LIG 1 3.824 -1.789 -0.063 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 7.416 -0.985 -0.873 0.00 0.00 +0.042 A ATOM 21 C LIG 1 8.380 -1.970 -0.705 0.00 0.00 +0.053 A ATOM 22 C LIG 1 8.275 -3.191 0.138 0.00 0.00 +0.067 C ATOM 23 N LIG 1 9.560 -1.762 -1.407 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 9.480 -0.639 -2.082 0.00 0.00 +0.156 A ATOM 25 S LIG 1 8.015 0.231 -1.932 0.00 0.00 -0.075 S ENDBRANCH 17 20 ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 -1.242 4.725 -0.798 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -1.709 4.624 -1.647 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -4.554 0.545 0.124 0.00 0.00 +0.164 C BRANCH 28 31 ATOM 29 C LIG 1 -6.268 -0.227 -3.168 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -5.625 0.608 -2.094 0.00 0.00 +0.211 C ATOM 31 N LIG 1 -5.354 -0.083 -0.934 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -5.214 -1.082 -1.040 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -5.357 1.794 -2.259 0.00 0.00 -0.276 OA ENDBRANCH 28 31 BRANCH 28 34 ATOM 34 C LIG 1 -4.929 0.013 1.543 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -4.712 -1.505 1.698 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -4.096 0.732 2.622 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -6.418 0.317 1.821 0.00 0.00 +0.013 C ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 8