REMARK Name = BDB039034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.480 -2.290 -0.982 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.719 -1.147 -0.788 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.290 -1.337 -0.570 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.472 -0.070 -0.578 0.00 0.00 +0.001 A ATOM 5 C LIG 1 4.069 1.204 -0.714 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.282 2.363 -0.723 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.894 2.305 -0.569 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.308 1.043 -0.415 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.003 0.606 -0.243 0.00 0.00 -0.322 N ATOM 10 C LIG 1 0.033 -0.783 -0.174 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.274 -1.220 -0.268 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.560 1.308 -0.917 0.00 0.00 +0.054 C ATOM 13 C LIG 1 2.071 -0.120 -0.423 0.00 0.00 +0.094 A ATOM 14 C LIG 1 6.297 0.109 -0.327 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.009 -3.413 -1.129 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.123 -1.742 -0.020 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -2.098 -1.721 -1.203 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -3.217 -2.749 -1.028 0.00 0.00 +0.018 C ATOM 19 C LIG 1 -3.957 -2.651 0.328 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -4.826 -1.381 0.380 0.00 0.00 +0.023 C ATOM 21 C LIG 1 -2.931 -2.679 1.482 0.00 0.00 +0.018 C ATOM 22 C LIG 1 -1.817 -1.641 1.341 0.00 0.00 +0.012 C BRANCH 19 23 ATOM 23 C LIG 1 -4.890 -3.855 0.462 0.00 0.00 +0.311 C ATOM 24 O LIG 1 -5.153 -4.678 -0.398 0.00 0.00 -0.250 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.469 -3.950 1.678 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.028 -4.752 1.610 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 10 16 BRANCH 1 28 ATOM 27 C LIG 1 8.632 -3.192 -1.196 0.00 0.00 +0.282 C ATOM 28 O LIG 1 7.818 -2.034 -0.995 0.00 0.00 -0.454 OA ENDBRANCH 1 28 BRANCH 9 29 ATOM 29 C LIG 1 -1.181 1.466 -0.143 0.00 0.00 +0.119 C BRANCH 29 30 ATOM 30 C LIG 1 -1.139 2.376 1.103 0.00 0.00 +0.062 C BRANCH 30 31 ATOM 31 C LIG 1 -2.444 3.103 1.351 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -2.534 4.484 1.130 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -3.745 5.154 1.313 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.877 4.449 1.721 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.796 3.079 1.958 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.585 2.409 1.780 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 -1.515 2.186 -1.468 0.00 0.00 +0.181 C BRANCH 37 38 ATOM 38 O LIG 1 -0.879 3.453 -1.602 0.00 0.00 -0.393 OA ATOM 39 H LIG 1 -1.550 4.075 -1.959 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 9 29 TORSDOF 9