REMARK Name = LIG000827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.696 1.052 1.381 0.00 0.00 +0.044 A ATOM 2 C LIG 1 2.078 1.085 1.250 0.00 0.00 +0.071 A ATOM 3 C LIG 1 2.974 0.186 0.524 0.00 0.00 +0.256 C ATOM 4 N LIG 1 4.248 0.640 0.727 0.00 0.00 -0.222 N ATOM 5 C LIG 1 4.254 1.787 1.474 0.00 0.00 +0.255 C ATOM 6 O LIG 1 5.202 2.471 1.810 0.00 0.00 -0.270 OA ATOM 7 O LIG 1 2.594 -0.771 -0.126 0.00 0.00 -0.269 OA ATOM 8 C LIG 1 2.866 2.062 1.836 0.00 0.00 +0.051 A ATOM 9 C LIG 1 2.332 3.071 2.608 0.00 0.00 +0.014 A ATOM 10 C LIG 1 0.949 3.059 2.788 0.00 0.00 +0.003 A ATOM 11 C LIG 1 0.147 2.060 2.190 0.00 0.00 +0.024 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 5.440 0.115 0.079 0.00 0.00 +0.171 C ATOM 13 C LIG 1 5.448 0.543 -1.392 0.00 0.00 +0.240 C ATOM 14 O LIG 1 4.827 1.509 -1.829 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 6.264 -0.194 -2.222 0.00 0.00 -0.255 N ATOM 16 H LIG 1 6.279 0.093 -3.192 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 6.930 -1.358 -1.931 0.00 0.00 +0.219 C ATOM 18 O LIG 1 7.562 -1.960 -2.794 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 6.892 -1.818 -0.491 0.00 0.00 +0.098 C ATOM 20 C LIG 1 5.596 -1.399 0.187 0.00 0.00 +0.041 C ENDBRANCH 4 12 BRANCH 1 21 ATOM 21 N LIG 1 -0.063 0.048 0.758 0.00 0.00 -0.314 N ATOM 22 H LIG 1 0.518 -0.651 0.284 0.00 0.00 +0.152 HD BRANCH 21 27 ATOM 23 C LIG 1 -3.518 1.054 -0.278 0.00 0.00 +0.035 A ATOM 24 C LIG 1 -4.058 -0.214 -0.538 0.00 0.00 +0.027 A ATOM 25 C LIG 1 -3.302 -1.392 -0.383 0.00 0.00 -0.038 A ATOM 26 C LIG 1 -1.972 -1.245 0.046 0.00 0.00 +0.027 A ATOM 27 C LIG 1 -1.397 0.013 0.298 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -2.188 1.153 0.130 0.00 0.00 +0.046 A BRANCH 23 31 ATOM 29 C LIG 1 -5.247 4.401 -0.522 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -4.104 3.488 -0.153 0.00 0.00 +0.214 C ATOM 31 N LIG 1 -4.369 2.165 -0.462 0.00 0.00 -0.286 N ATOM 32 H LIG 1 -5.297 1.958 -0.810 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -3.100 3.933 0.393 0.00 0.00 -0.276 OA ENDBRANCH 23 31 BRANCH 25 34 ATOM 34 C LIG 1 -3.937 -2.764 -0.669 0.00 0.00 -0.013 C ATOM 35 C LIG 1 -4.415 -2.818 -2.137 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -5.146 -2.982 0.267 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -2.977 -3.956 -0.460 0.00 0.00 +0.015 C ENDBRANCH 25 34 ENDBRANCH 21 27 ENDBRANCH 1 21 TORSDOF 5