REMARK Name = LIG000001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.352 0.285 2.593 0.00 0.00 -0.321 N ATOM 2 C LIG 1 0.798 -0.127 3.433 0.00 0.00 +0.091 C ATOM 3 C LIG 1 1.923 -0.709 2.517 0.00 0.00 +0.127 C ATOM 4 N LIG 1 2.337 0.277 1.488 0.00 0.00 -0.324 N ATOM 5 C LIG 1 1.240 1.044 0.837 0.00 0.00 +0.127 C ATOM 6 C LIG 1 1.234 1.217 4.046 0.00 0.00 +0.026 C ATOM 7 C LIG 1 0.801 2.276 3.024 0.00 0.00 +0.026 C ATOM 8 C LIG 1 0.157 1.477 1.875 0.00 0.00 +0.091 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -2.854 -1.268 0.322 0.00 0.00 +0.121 A ATOM 10 N LIG 1 -3.027 -2.484 0.863 0.00 0.00 -0.240 NA ATOM 11 C LIG 1 -2.329 -2.766 1.977 0.00 0.00 +0.114 A ATOM 12 C LIG 1 -1.437 -1.890 2.576 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -1.218 -0.629 2.017 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -1.983 -0.328 0.882 0.00 0.00 +0.066 A BRANCH 9 15 ATOM 15 N LIG 1 -3.602 -0.893 -0.819 0.00 0.00 -0.326 N ATOM 16 H LIG 1 -2.964 -0.500 -1.505 0.00 0.00 +0.148 HD BRANCH 15 19 ATOM 17 C LIG 1 -6.412 -0.738 -1.578 0.00 0.00 -0.006 C ATOM 18 C LIG 1 -5.307 -1.125 -2.597 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -4.536 -1.799 -1.439 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -5.883 -1.893 -0.686 0.00 0.00 +0.026 C BRANCH 17 21 ATOM 21 C LIG 1 -7.870 -0.866 -2.006 0.00 0.00 +0.018 C BRANCH 21 22 ATOM 22 C LIG 1 -8.306 0.298 -2.896 0.00 0.00 +0.078 C BRANCH 22 23 ATOM 23 N LIG 1 -7.720 0.216 -4.229 0.00 0.00 -0.330 NA ATOM 24 H LIG 1 -8.000 -0.657 -4.673 0.00 0.00 +0.118 HD ATOM 25 H LIG 1 -8.097 0.965 -4.810 0.00 0.00 +0.118 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 19 ENDBRANCH 9 15 ENDBRANCH 1 13 BRANCH 4 26 ATOM 26 C LIG 1 3.375 -0.097 0.616 0.00 0.00 +0.074 A ATOM 27 C LIG 1 3.340 -1.150 -0.316 0.00 0.00 +0.160 A ATOM 28 N LIG 1 4.398 -1.396 -1.114 0.00 0.00 -0.132 NA ATOM 29 N LIG 1 5.521 -0.605 -1.061 0.00 0.00 -0.147 NA ATOM 30 C LIG 1 5.597 0.430 -0.199 0.00 0.00 +0.099 A ATOM 31 C LIG 1 4.527 0.702 0.643 0.00 0.00 +0.057 A BRANCH 30 32 ATOM 32 C LIG 1 6.840 1.227 -0.250 0.00 0.00 +0.044 A ATOM 33 C LIG 1 7.607 1.357 -1.426 0.00 0.00 +0.126 A ATOM 34 C LIG 1 8.764 2.139 -1.472 0.00 0.00 +0.046 A ATOM 35 C LIG 1 9.201 2.803 -0.331 0.00 0.00 +0.004 A ATOM 36 C LIG 1 8.482 2.682 0.853 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.319 1.904 0.892 0.00 0.00 +0.014 A BRANCH 33 38 ATOM 38 O LIG 1 7.275 0.740 -2.606 0.00 0.00 -0.506 OA ATOM 39 H LIG 1 6.580 0.075 -2.419 0.00 0.00 +0.292 HD ENDBRANCH 33 38 ENDBRANCH 30 32 BRANCH 27 40 ATOM 40 N LIG 1 2.263 -2.047 -0.389 0.00 0.00 -0.340 N ATOM 41 H LIG 1 1.387 -1.540 -0.328 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 2.315 -2.684 0.398 0.00 0.00 +0.144 HD ENDBRANCH 27 40 ENDBRANCH 4 26 TORSDOF 10