REMARK Name = BDB010041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.491 -1.371 -0.280 0.00 0.00 +0.144 A ATOM 2 N LIG 1 1.269 -0.762 -0.039 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.332 -1.342 -0.867 0.00 0.00 +0.129 A ATOM 4 C LIG 1 1.039 -2.333 -1.524 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.505 -3.188 -2.409 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.812 -2.970 -2.580 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.581 -2.027 -1.997 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.026 -1.166 -1.123 0.00 0.00 +0.149 A ATOM 9 N LIG 1 2.350 -2.346 -1.159 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.347 -2.825 2.538 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.622 -1.746 1.787 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.421 -2.031 1.122 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.751 -1.042 0.389 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.316 0.235 0.292 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.516 0.525 0.942 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.167 -0.461 1.684 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -1.475 -3.902 -3.558 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -2.649 -3.883 -3.886 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -0.579 -4.800 -4.058 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 0.312 -4.641 -3.668 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -1.792 -0.174 -0.532 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.283 0.665 -0.288 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.129 0.098 -1.075 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -3.000 0.979 -2.323 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -3.952 0.801 0.024 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -5.381 1.163 -0.393 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -6.169 1.279 0.912 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -5.296 0.657 2.000 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.188 -0.075 1.257 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 30 ATOM 30 C LIG 1 0.997 0.185 1.035 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 1.141 1.641 0.643 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.998 2.114 -0.672 0.00 0.00 +0.007 A ATOM 33 C LIG 1 1.113 3.478 -0.957 0.00 0.00 +0.020 A ATOM 34 C LIG 1 1.363 4.386 0.069 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 1.505 6.062 -0.285 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 1.497 3.941 1.379 0.00 0.00 +0.020 A ATOM 37 C LIG 1 1.380 2.577 1.664 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8