REMARK Name = BDB010646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.720 0.535 -0.052 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -1.613 -0.491 0.171 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -2.348 -0.059 1.267 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -3.313 -0.775 1.863 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -3.501 -1.966 1.292 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -2.857 -2.482 0.220 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -1.976 1.190 1.662 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -1.897 -1.737 -0.374 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -1.032 1.555 0.832 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.540 -2.842 1.879 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.769 -4.045 1.326 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.307 -4.445 0.527 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.744 -4.622 2.038 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.224 -5.725 1.832 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.116 -3.763 3.042 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.295 -2.597 2.901 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.274 -2.316 -1.554 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -0.354 -3.369 -1.429 0.00 0.00 +0.030 A ATOM 19 C LIG 1 0.243 -3.922 -2.562 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 1.390 -5.192 -2.385 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -0.076 -3.450 -3.833 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.005 -2.421 -3.974 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.603 -1.861 -2.842 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -0.356 2.739 0.827 0.00 0.00 -0.291 N ATOM 25 C LIG 1 -0.830 3.736 -0.187 0.00 0.00 +0.133 C ATOM 26 C LIG 1 -2.005 4.579 0.355 0.00 0.00 +0.185 C ATOM 27 O LIG 1 -1.678 5.205 1.605 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 -1.391 4.201 2.592 0.00 0.00 +0.179 C ATOM 29 C LIG 1 -0.181 3.355 2.173 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 0.324 4.641 -0.632 0.00 0.00 +0.238 C ATOM 31 F LIG 1 -0.043 5.305 -1.763 0.00 0.00 -0.247 F ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 32 ATOM 32 C LIG 1 0.411 0.554 -0.964 0.00 0.00 +0.128 C BRANCH 32 37 ATOM 33 C LIG 1 5.850 -0.913 0.651 0.00 0.00 +0.007 C ATOM 34 C LIG 1 4.475 -0.820 -0.007 0.00 0.00 -0.014 C ATOM 35 C LIG 1 4.289 0.543 -0.683 0.00 0.00 +0.003 C ATOM 36 C LIG 1 2.901 0.680 -1.305 0.00 0.00 +0.005 C ATOM 37 C LIG 1 1.785 0.431 -0.277 0.00 0.00 +0.009 C ATOM 38 C LIG 1 1.977 -0.937 0.395 0.00 0.00 +0.005 C ATOM 39 C LIG 1 3.365 -1.072 1.020 0.00 0.00 +0.003 C ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 6