REMARK Name = BDB004589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.113 2.129 1.759 0.00 0.00 +0.035 A ATOM 2 C LIG 1 0.236 2.475 0.731 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.807 3.395 0.942 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -0.954 3.977 2.208 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -0.070 3.655 3.235 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.960 2.738 3.010 0.00 0.00 +0.023 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 3.609 -0.301 0.706 0.00 0.00 -0.269 N ATOM 8 H LIG 1 4.258 0.155 1.328 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 2.381 0.329 0.554 0.00 0.00 +0.308 C ATOM 10 N LIG 1 2.173 1.211 1.608 0.00 0.00 -0.269 N ATOM 11 H LIG 1 2.727 1.038 2.432 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 1.601 0.133 -0.369 0.00 0.00 -0.252 OA BRANCH 7 16 ATOM 13 C LIG 1 7.517 -3.104 -0.333 0.00 0.00 +0.044 C ATOM 14 C LIG 1 6.086 -2.733 -0.587 0.00 0.00 -0.049 A ATOM 15 C LIG 1 5.480 -1.696 0.138 0.00 0.00 +0.026 A ATOM 16 C LIG 1 4.136 -1.355 -0.071 0.00 0.00 +0.035 A ATOM 17 C LIG 1 3.392 -2.082 -1.000 0.00 0.00 +0.023 A ATOM 18 C LIG 1 3.982 -3.127 -1.715 0.00 0.00 +0.002 A ATOM 19 C LIG 1 5.321 -3.454 -1.508 0.00 0.00 +0.003 A ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 3 20 ATOM 20 C LIG 1 -1.778 3.718 -0.174 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 N LIG 1 -2.994 2.912 -0.065 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -3.233 2.772 0.913 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.966 1.645 -0.692 0.00 0.00 +0.130 A ATOM 24 C LIG 1 -4.069 0.775 -0.555 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -3.953 -0.493 -1.159 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -5.038 -1.383 -1.019 0.00 0.00 +0.063 A ATOM 27 C LIG 1 -6.201 -1.017 -0.313 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -6.311 0.238 0.264 0.00 0.00 +0.002 A ATOM 29 N LIG 1 -2.835 -0.826 -1.842 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -1.865 0.090 -1.940 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -5.252 1.127 0.143 0.00 0.00 +0.013 A ATOM 32 N LIG 1 -1.895 1.316 -1.425 0.00 0.00 -0.220 NA BRANCH 26 33 ATOM 33 C LIG 1 -5.046 -2.764 -1.597 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -6.020 -3.502 -1.485 0.00 0.00 -0.270 OA ATOM 35 N LIG 1 -3.938 -3.199 -2.260 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -3.131 -2.591 -2.377 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -3.936 -4.122 -2.667 0.00 0.00 +0.145 HD ENDBRANCH 26 33 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 3 20 TORSDOF 6