REMARK Name = BDB004598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.672 -1.522 -1.236 0.00 0.00 -0.029 A ATOM 2 C LIG 1 0.390 -1.239 -0.361 0.00 0.00 +0.028 A ATOM 3 C LIG 1 1.329 -2.224 -0.018 0.00 0.00 +0.035 A ATOM 4 C LIG 1 1.200 -3.500 -0.568 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.147 -3.794 -1.439 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.784 -2.812 -1.770 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.372 -1.847 0.853 0.00 0.00 -0.269 N ATOM 8 H LIG 1 2.347 -0.897 1.184 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 3.293 -2.662 1.450 0.00 0.00 +0.304 C ATOM 10 N LIG 1 4.287 -2.024 2.136 0.00 0.00 -0.298 N ATOM 11 H LIG 1 4.960 -2.691 2.497 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 3.314 -3.888 1.425 0.00 0.00 -0.253 OA BRANCH 10 13 ATOM 13 C LIG 1 4.707 -0.632 2.057 0.00 0.00 +0.121 C BRANCH 13 14 ATOM 14 C LIG 1 5.419 -0.315 0.725 0.00 0.00 +0.103 C BRANCH 14 15 ATOM 15 N LIG 1 5.871 1.066 0.508 0.00 0.00 -0.297 NA ATOM 16 C LIG 1 4.766 2.032 0.380 0.00 0.00 +0.112 C ATOM 17 C LIG 1 5.305 3.440 0.074 0.00 0.00 +0.175 C ATOM 18 O LIG 1 6.214 3.875 1.095 0.00 0.00 -0.377 OA ATOM 19 C LIG 1 7.318 2.963 1.187 0.00 0.00 +0.175 C ATOM 20 C LIG 1 6.833 1.541 1.518 0.00 0.00 +0.112 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 21 ATOM 21 C LIG 1 -1.691 -0.460 -1.587 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LIG 1 -2.983 -0.848 -1.034 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -2.901 -1.077 -0.047 0.00 0.00 +0.148 HD BRANCH 22 27 ATOM 24 C LIG 1 -7.590 0.518 -0.408 0.00 0.00 +0.063 A ATOM 25 C LIG 1 -6.299 0.782 -0.912 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -5.309 -0.201 -0.715 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -4.021 0.090 -1.212 0.00 0.00 +0.130 A ATOM 28 N LIG 1 -3.748 1.223 -1.876 0.00 0.00 -0.220 NA ATOM 29 C LIG 1 -4.752 2.085 -2.023 0.00 0.00 +0.223 A ATOM 30 C LIG 1 -5.631 -1.414 -0.054 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -6.909 -1.656 0.429 0.00 0.00 +0.002 A ATOM 32 N LIG 1 -6.001 1.927 -1.569 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 -7.886 -0.690 0.256 0.00 0.00 +0.015 A BRANCH 24 37 ATOM 34 N LIG 1 -8.495 2.704 -1.080 0.00 0.00 -0.325 N ATOM 35 H LIG 1 -7.587 2.927 -1.478 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -9.275 3.328 -1.230 0.00 0.00 +0.145 HD ATOM 37 C LIG 1 -8.732 1.477 -0.535 0.00 0.00 +0.244 C ATOM 38 O LIG 1 -9.863 1.183 -0.160 0.00 0.00 -0.270 OA ENDBRANCH 24 37 ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 8