REMARK Name = LIG000281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.727 -1.502 1.099 0.00 0.00 -0.306 N ATOM 2 H LIG 1 0.118 -1.198 0.350 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.146 -1.727 2.327 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.814 -1.989 3.328 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.385 -1.853 2.301 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -2.053 -1.155 1.188 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -2.120 0.228 1.214 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -1.481 0.870 2.057 0.00 0.00 -0.274 OA ATOM 9 C LIG 1 -3.071 -2.019 0.585 0.00 0.00 +0.140 C ATOM 10 C LIG 1 -3.130 -3.263 1.478 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -1.742 -3.329 2.086 0.00 0.00 +0.065 C BRANCH 10 12 ATOM 12 O LIG 1 -4.092 -3.075 2.512 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -4.124 -3.890 3.043 0.00 0.00 +0.210 HD ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 -2.932 0.977 0.119 0.00 0.00 +0.164 C BRANCH 14 15 ATOM 15 N LIG 1 -3.476 2.158 0.801 0.00 0.00 -0.304 N ATOM 16 H LIG 1 -2.794 2.689 1.337 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -4.760 2.154 1.296 0.00 0.00 +0.211 C ATOM 18 O LIG 1 -5.581 1.275 1.055 0.00 0.00 -0.276 OA ATOM 19 C LIG 1 -5.075 3.332 2.177 0.00 0.00 +0.109 C ENDBRANCH 14 15 BRANCH 14 20 ATOM 20 C LIG 1 -2.091 1.378 -1.135 0.00 0.00 -0.011 C ATOM 21 C LIG 1 -0.839 2.196 -0.769 0.00 0.00 +0.013 C ATOM 22 C LIG 1 -2.961 2.229 -2.088 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -1.651 0.126 -1.917 0.00 0.00 +0.013 C ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 2.165 -1.456 0.908 0.00 0.00 +0.112 C BRANCH 24 25 ATOM 25 C LIG 1 2.504 -0.255 0.034 0.00 0.00 -0.027 A ATOM 26 C LIG 1 2.311 -0.258 -1.356 0.00 0.00 +0.006 A ATOM 27 C LIG 1 2.596 0.878 -2.120 0.00 0.00 +0.009 A ATOM 28 C LIG 1 3.065 2.047 -1.512 0.00 0.00 -0.010 A ATOM 29 C LIG 1 3.248 2.062 -0.126 0.00 0.00 +0.009 A ATOM 30 C LIG 1 2.966 0.926 0.639 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 3.356 3.229 -2.318 0.00 0.00 +0.042 A ATOM 32 C LIG 1 4.312 3.430 -3.305 0.00 0.00 +0.053 A ATOM 33 C LIG 1 5.335 2.456 -3.769 0.00 0.00 +0.067 C ATOM 34 N LIG 1 4.296 4.690 -3.888 0.00 0.00 -0.252 NA ATOM 35 C LIG 1 3.345 5.416 -3.345 0.00 0.00 +0.156 A ATOM 36 S LIG 1 2.420 4.658 -2.121 0.00 0.00 -0.075 S ENDBRANCH 28 31 ENDBRANCH 24 25 BRANCH 24 37 ATOM 37 C LIG 1 2.711 -2.776 0.351 0.00 0.00 +0.122 C BRANCH 37 41 ATOM 38 C LIG 1 2.377 -5.128 3.326 0.00 0.00 +0.128 C ATOM 39 N LIG 1 2.660 -3.975 2.504 0.00 0.00 -0.318 N ATOM 40 H LIG 1 2.474 -3.086 2.963 0.00 0.00 +0.148 HD ATOM 41 C LIG 1 2.394 -4.025 1.155 0.00 0.00 +0.215 C ATOM 42 O LIG 1 1.987 -5.043 0.596 0.00 0.00 -0.276 OA ENDBRANCH 37 41 ENDBRANCH 24 37 ENDBRANCH 1 24 TORSDOF 10