REMARK Name = LIG000779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.669 -1.293 0.135 0.00 0.00 +0.240 C ATOM 2 N LIG 1 0.305 -1.078 0.179 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -0.349 0.207 0.460 0.00 0.00 +0.127 C ATOM 4 C LIG 1 -1.849 0.216 0.108 0.00 0.00 +0.124 C ATOM 5 N LIG 1 -2.551 -0.883 0.792 0.00 0.00 -0.324 N ATOM 6 C LIG 1 -1.850 -2.196 0.793 0.00 0.00 +0.124 C ATOM 7 C LIG 1 -0.596 -2.201 -0.103 0.00 0.00 +0.127 C ATOM 8 O LIG 1 2.166 -2.365 -0.205 0.00 0.00 -0.271 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.959 -0.945 0.753 0.00 0.00 +0.074 A ATOM 10 C LIG 1 -4.709 -1.740 1.648 0.00 0.00 +0.160 A ATOM 11 N LIG 1 -6.055 -1.811 1.601 0.00 0.00 -0.132 NA ATOM 12 N LIG 1 -6.753 -1.075 0.685 0.00 0.00 -0.147 NA ATOM 13 C LIG 1 -6.100 -0.274 -0.186 0.00 0.00 +0.099 A ATOM 14 C LIG 1 -4.710 -0.187 -0.155 0.00 0.00 +0.057 A BRANCH 13 15 ATOM 15 C LIG 1 -6.952 0.504 -1.107 0.00 0.00 +0.044 A ATOM 16 C LIG 1 -6.637 0.732 -2.460 0.00 0.00 +0.126 A ATOM 17 C LIG 1 -7.477 1.481 -3.294 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -8.661 2.015 -2.791 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -9.007 1.799 -1.462 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -8.163 1.052 -0.635 0.00 0.00 +0.014 A BRANCH 16 21 ATOM 21 O LIG 1 -5.492 0.201 -2.997 0.00 0.00 -0.506 OA ATOM 22 H LIG 1 -5.525 0.298 -3.963 0.00 0.00 +0.292 HD ENDBRANCH 16 21 ENDBRANCH 13 15 BRANCH 10 23 ATOM 23 N LIG 1 -4.079 -2.489 2.658 0.00 0.00 -0.340 N ATOM 24 H LIG 1 -4.809 -2.879 3.247 0.00 0.00 +0.144 HD ATOM 25 H LIG 1 -3.445 -1.877 3.164 0.00 0.00 +0.144 HD ENDBRANCH 10 23 ENDBRANCH 5 9 BRANCH 1 27 ATOM 26 C LIG 1 3.876 -0.282 0.381 0.00 0.00 +0.056 C ATOM 27 C LIG 1 2.548 -0.161 0.524 0.00 0.00 +0.071 C BRANCH 26 28 ATOM 28 C LIG 1 4.750 0.846 0.791 0.00 0.00 +0.186 C ATOM 29 O LIG 1 4.294 1.832 1.363 0.00 0.00 -0.287 OA BRANCH 28 33 ATOM 30 C LIG 1 8.993 0.666 0.100 0.00 0.00 +0.120 A ATOM 31 C LIG 1 8.127 -0.061 -0.721 0.00 0.00 +0.046 A ATOM 32 C LIG 1 6.743 -0.021 -0.519 0.00 0.00 +0.015 A ATOM 33 C LIG 1 6.211 0.749 0.520 0.00 0.00 +0.022 A ATOM 34 C LIG 1 7.079 1.492 1.331 0.00 0.00 +0.015 A ATOM 35 C LIG 1 8.463 1.448 1.126 0.00 0.00 +0.046 A BRANCH 30 37 ATOM 36 C LIG 1 11.244 1.235 0.611 0.00 0.00 +0.277 C ATOM 37 O LIG 1 10.318 0.532 -0.209 0.00 0.00 -0.495 OA ENDBRANCH 30 37 ENDBRANCH 28 33 ENDBRANCH 26 28 ENDBRANCH 1 27 TORSDOF 8