REMARK Name = BDB010042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.776 1.518 -0.141 0.00 0.00 +0.144 A ATOM 2 N LIG 1 1.786 0.639 0.276 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.710 1.385 0.714 0.00 0.00 +0.129 A ATOM 4 C LIG 1 1.131 2.694 0.563 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.404 3.771 0.900 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.786 3.424 1.423 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.282 2.185 1.611 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -0.550 1.114 1.243 0.00 0.00 +0.149 A ATOM 9 N LIG 1 2.384 2.766 0.041 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 7.737 1.850 0.270 0.00 0.00 +0.044 C ATOM 11 C LIG 1 6.529 1.325 -0.448 0.00 0.00 -0.050 A ATOM 12 C LIG 1 5.241 1.654 -0.002 0.00 0.00 +0.015 A ATOM 13 C LIG 1 4.102 1.145 -0.641 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.265 0.314 -1.756 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.543 -0.032 -2.197 0.00 0.00 +0.001 A ATOM 16 C LIG 1 6.670 0.462 -1.540 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -1.651 4.588 1.828 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -2.769 4.519 2.308 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -1.019 5.772 1.584 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -0.129 5.605 1.193 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -1.052 -0.170 1.409 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -0.749 -0.815 0.692 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.474 -0.323 1.756 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -2.630 -1.685 2.444 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -3.372 -0.147 0.497 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.840 0.107 0.899 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -5.772 -0.032 -0.299 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -5.745 -1.445 -0.881 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.450 -2.202 -0.590 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -3.240 -1.274 -0.553 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 31 ATOM 31 C LIG 1 1.927 -0.807 0.392 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 1.174 -1.601 -0.657 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.970 -2.973 -0.423 0.00 0.00 +0.007 A ATOM 34 C LIG 1 0.277 -3.764 -1.342 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -0.214 -3.195 -2.513 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 -1.079 -4.163 -3.639 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -0.012 -1.842 -2.772 0.00 0.00 +0.020 A ATOM 38 C LIG 1 0.681 -1.050 -1.852 0.00 0.00 +0.007 A ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8