REMARK Name = LIG000317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.681 0.356 0.414 0.00 0.00 -0.299 N ATOM 2 H LIG 1 1.025 0.055 -0.502 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.637 1.024 1.186 0.00 0.00 +0.045 A ATOM 4 C LIG 1 2.990 0.748 1.016 0.00 0.00 +0.071 A ATOM 5 C LIG 1 3.660 -0.115 0.043 0.00 0.00 +0.256 C ATOM 6 N LIG 1 4.999 -0.079 0.327 0.00 0.00 -0.222 N ATOM 7 C LIG 1 5.268 0.807 1.333 0.00 0.00 +0.255 C ATOM 8 O LIG 1 6.342 1.161 1.780 0.00 0.00 -0.270 OA ATOM 9 O LIG 1 3.087 -0.712 -0.849 0.00 0.00 -0.269 OA ATOM 10 C LIG 1 3.981 1.319 1.797 0.00 0.00 +0.051 A ATOM 11 C LIG 1 3.695 2.219 2.802 0.00 0.00 +0.014 A ATOM 12 C LIG 1 2.352 2.534 2.999 0.00 0.00 +0.003 A ATOM 13 C LIG 1 1.341 1.942 2.205 0.00 0.00 +0.024 A BRANCH 6 14 ATOM 14 C LIG 1 6.000 -0.696 -0.531 0.00 0.00 +0.171 C ATOM 15 C LIG 1 6.556 0.357 -1.495 0.00 0.00 +0.240 C ATOM 16 O LIG 1 5.962 1.391 -1.796 0.00 0.00 -0.273 OA ATOM 17 N LIG 1 7.765 0.052 -2.079 0.00 0.00 -0.255 N ATOM 18 H LIG 1 8.130 0.740 -2.723 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 8.610 -0.985 -1.769 0.00 0.00 +0.219 C ATOM 20 O LIG 1 9.705 -1.093 -2.313 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 8.095 -2.007 -0.781 0.00 0.00 +0.098 C ATOM 22 C LIG 1 7.142 -1.373 0.222 0.00 0.00 +0.041 C ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 25 ATOM 23 C LIG 1 -2.598 -0.372 -0.672 0.00 0.00 +0.236 A ATOM 24 N LIG 1 -1.280 -0.158 -0.696 0.00 0.00 -0.198 NA ATOM 25 C LIG 1 -0.701 0.182 0.469 0.00 0.00 +0.128 A ATOM 26 C LIG 1 -1.441 0.306 1.627 0.00 0.00 +0.063 A ATOM 27 C LIG 1 -2.800 0.112 1.519 0.00 0.00 +0.118 A ATOM 28 N LIG 1 -3.409 -0.197 0.366 0.00 0.00 -0.222 NA BRANCH 23 29 ATOM 29 N LIG 1 -3.148 -0.568 -1.933 0.00 0.00 -0.184 N ATOM 30 H LIG 1 -2.453 -0.654 -2.666 0.00 0.00 +0.177 HD BRANCH 29 31 ATOM 31 S LIG 1 -4.384 -1.671 -2.062 0.00 0.00 +0.075 S ATOM 32 O LIG 1 -4.532 -1.931 -3.482 0.00 0.00 -0.150 OA ATOM 33 O LIG 1 -4.171 -2.769 -1.144 0.00 0.00 -0.150 OA BRANCH 31 36 ATOM 34 C LIG 1 -7.603 -0.341 0.013 0.00 0.00 +0.122 A ATOM 35 C LIG 1 -6.454 -1.042 -0.359 0.00 0.00 +0.074 A ATOM 36 C LIG 1 -5.823 -0.755 -1.572 0.00 0.00 +0.112 A ATOM 37 C LIG 1 -6.341 0.214 -2.434 0.00 0.00 +0.029 A ATOM 38 C LIG 1 -7.488 0.913 -2.063 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -8.116 0.638 -0.842 0.00 0.00 +0.046 A BRANCH 34 41 ATOM 40 C LIG 1 -9.326 -0.056 1.627 0.00 0.00 +0.277 C ATOM 41 O LIG 1 -8.124 -0.701 1.225 0.00 0.00 -0.495 OA ENDBRANCH 34 41 ENDBRANCH 31 36 ENDBRANCH 29 31 ENDBRANCH 23 29 ENDBRANCH 1 25 TORSDOF 7