REMARK Name = BDB008729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.759 -1.251 -0.923 0.00 0.00 +0.127 A ATOM 2 N LIG 1 -0.464 -1.060 -0.640 0.00 0.00 -0.224 NA ATOM 3 C LIG 1 -0.036 0.201 -0.440 0.00 0.00 +0.116 A ATOM 4 C LIG 1 -0.861 1.310 -0.476 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -2.219 1.115 -0.729 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -2.661 -0.193 -0.976 0.00 0.00 +0.054 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.151 2.232 -0.783 0.00 0.00 +0.100 A ATOM 8 C LIG 1 -3.452 3.092 0.267 0.00 0.00 +0.113 A ATOM 9 C LIG 1 -4.323 4.149 0.045 0.00 0.00 +0.115 A ATOM 10 C LIG 1 -4.400 4.844 1.273 0.00 0.00 +0.086 A ATOM 11 N LIG 1 -3.654 4.257 2.219 0.00 0.00 -0.174 NA ATOM 12 C LIG 1 -5.187 6.061 1.575 0.00 0.00 +0.070 C ATOM 13 N LIG 1 -4.922 4.388 -1.141 0.00 0.00 -0.232 NA ATOM 14 C LIG 1 -4.604 3.494 -2.083 0.00 0.00 +0.222 A ATOM 15 N LIG 1 -3.118 3.186 1.594 0.00 0.00 -0.263 N ATOM 16 C LIG 1 -2.321 2.273 2.382 0.00 0.00 +0.173 C ATOM 17 N LIG 1 -3.774 2.442 -1.969 0.00 0.00 -0.233 NA ENDBRANCH 5 7 BRANCH 1 19 ATOM 18 C LIG 1 -1.523 -3.712 -1.164 0.00 0.00 +0.235 C ATOM 19 N LIG 1 -2.262 -2.534 -1.182 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -3.241 -2.596 -1.416 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 -0.329 -3.810 -0.899 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -2.403 -4.935 -1.547 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -2.534 -4.986 -3.069 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -1.864 -6.319 0.386 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -1.853 -6.217 -1.067 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -2.381 -6.992 -1.463 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 3 27 ATOM 27 C LIG 1 1.359 0.325 -0.171 0.00 0.00 -0.041 C ATOM 28 C LIG 1 2.536 0.415 0.052 0.00 0.00 -0.060 C BRANCH 28 29 ATOM 29 C LIG 1 3.941 0.493 0.309 0.00 0.00 +0.026 A ATOM 30 C LIG 1 4.713 -0.675 0.264 0.00 0.00 +0.028 A ATOM 31 C LIG 1 6.094 -0.585 0.516 0.00 0.00 +0.021 A ATOM 32 C LIG 1 7.174 -1.492 0.570 0.00 0.00 +0.143 A ATOM 33 N LIG 1 8.334 -0.899 0.861 0.00 0.00 -0.179 NA ATOM 34 N LIG 1 7.999 0.401 0.987 0.00 0.00 -0.267 N ATOM 35 C LIG 1 9.026 1.362 1.313 0.00 0.00 +0.173 C ATOM 36 C LIG 1 6.661 0.655 0.800 0.00 0.00 +0.069 A ATOM 37 C LIG 1 5.903 1.832 0.854 0.00 0.00 +0.029 A ATOM 38 C LIG 1 4.529 1.726 0.601 0.00 0.00 +0.019 A ENDBRANCH 28 29 ENDBRANCH 3 27 TORSDOF 6