REMARK Name = BDB016830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.385 -0.522 -0.612 0.00 0.00 -0.253 N ATOM 2 C LIG 1 0.345 0.469 -0.173 0.00 0.00 +0.161 C ATOM 3 C LIG 1 -0.875 -0.347 -0.354 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.600 -1.608 -0.778 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -1.722 -2.339 -0.953 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 -2.714 -1.518 -0.624 0.00 0.00 +0.138 A ATOM 7 N LIG 1 -2.231 -0.243 -0.292 0.00 0.00 -0.323 N ATOM 8 C LIG 1 0.819 -1.785 -0.957 0.00 0.00 +0.272 C ATOM 9 O LIG 1 1.359 -2.805 -1.355 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 18 ATOM 10 C LIG 1 5.126 -0.917 -1.022 0.00 0.00 +0.151 A ATOM 11 C LIG 1 5.527 0.427 -0.929 0.00 0.00 +0.154 A ATOM 12 N LIG 1 6.771 1.003 -0.998 0.00 0.00 -0.126 NA ATOM 13 N LIG 1 6.630 2.314 -0.861 0.00 0.00 -0.065 NA ATOM 14 N LIG 1 5.320 2.563 -0.701 0.00 0.00 -0.247 N ATOM 15 C LIG 1 4.881 3.920 -0.519 0.00 0.00 +0.175 C ATOM 16 C LIG 1 4.571 1.417 -0.744 0.00 0.00 +0.094 A ATOM 17 C LIG 1 3.198 1.147 -0.648 0.00 0.00 +0.053 A ATOM 18 C LIG 1 2.775 -0.193 -0.722 0.00 0.00 +0.043 A ATOM 19 C LIG 1 3.748 -1.195 -0.900 0.00 0.00 +0.071 A BRANCH 10 21 ATOM 20 C LIG 1 5.682 -3.130 -1.692 0.00 0.00 +0.277 C ATOM 21 O LIG 1 6.101 -1.865 -1.192 0.00 0.00 -0.493 OA ENDBRANCH 10 21 ENDBRANCH 1 18 BRANCH 2 22 ATOM 22 C LIG 1 0.543 0.934 1.262 0.00 0.00 -0.021 A ATOM 23 C LIG 1 0.572 2.309 1.560 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.753 2.752 2.873 0.00 0.00 +0.020 A ATOM 25 C LIG 1 0.908 1.827 3.902 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 1.127 2.376 5.517 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 0.885 0.463 3.630 0.00 0.00 +0.020 A ATOM 28 C LIG 1 0.703 0.018 2.318 0.00 0.00 +0.007 A ENDBRANCH 2 22 BRANCH 6 29 ATOM 29 C LIG 1 -4.110 -1.816 -0.617 0.00 0.00 -0.005 C ATOM 30 C LIG 1 -4.981 -1.847 0.620 0.00 0.00 +0.066 C ATOM 31 C LIG 1 -6.219 -2.713 0.403 0.00 0.00 +0.165 C ATOM 32 O LIG 1 -6.869 -2.308 -0.803 0.00 0.00 -0.375 OA ATOM 33 C LIG 1 -6.077 -2.623 -1.952 0.00 0.00 +0.187 C ATOM 34 C LIG 1 -4.645 -2.209 -1.790 0.00 0.00 +0.008 C ENDBRANCH 6 29 BRANCH 7 35 ATOM 35 C LIG 1 -3.037 0.947 -0.033 0.00 0.00 +0.083 C ATOM 36 C LIG 1 -2.582 2.172 -0.829 0.00 0.00 +0.030 C ATOM 37 C LIG 1 -3.143 1.252 1.459 0.00 0.00 +0.030 C ENDBRANCH 7 35 TORSDOF 5