REMARK Name = BDB056568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.292 -0.564 1.056 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.647 0.605 0.108 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.127 0.359 -0.238 0.00 0.00 +0.099 C ATOM 4 C LIG 1 -2.583 1.008 -1.516 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -3.632 1.880 -1.255 0.00 0.00 +0.041 A ATOM 6 C LIG 1 -4.248 2.611 -2.240 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.753 2.414 -3.517 0.00 0.00 +0.112 A ATOM 8 N LIG 1 -2.732 1.567 -3.824 0.00 0.00 -0.263 NA ATOM 9 N LIG 1 -3.931 1.866 0.099 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.662 2.398 0.547 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.157 0.876 -2.813 0.00 0.00 +0.117 A ATOM 12 C LIG 1 -3.110 0.983 0.789 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -3.169 0.755 1.987 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -2.192 -1.182 -0.237 0.00 0.00 +0.075 C ATOM 15 N LIG 1 -1.380 -1.571 0.933 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -1.961 -1.515 1.774 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.260 1.996 0.583 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.328 2.892 -0.326 0.00 0.00 +0.145 A ATOM 19 F LIG 1 0.524 2.498 -1.594 0.00 0.00 -0.204 F ATOM 20 C LIG 1 0.721 4.173 0.065 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 1.455 5.249 -1.060 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 0.526 4.588 1.379 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -0.062 3.719 2.296 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -0.452 2.434 1.902 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 2.123 -0.322 1.020 0.00 0.00 -0.281 N ATOM 26 H LIG 1 1.901 0.556 1.482 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.081 -1.161 0.656 0.00 0.00 +0.235 C ATOM 28 O LIG 1 1.200 -2.220 0.049 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 4.332 0.609 1.137 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.503 -0.474 0.771 0.00 0.00 +0.076 A ATOM 31 C LIG 1 4.066 -1.614 0.196 0.00 0.00 +0.028 A ATOM 32 C LIG 1 5.445 -1.684 -0.023 0.00 0.00 +0.015 A ATOM 33 C LIG 1 6.268 -0.609 0.327 0.00 0.00 +0.040 A ATOM 34 C LIG 1 5.709 0.533 0.918 0.00 0.00 +0.060 A BRANCH 33 35 ATOM 35 C LIG 1 7.740 -0.636 0.114 0.00 0.00 +0.242 C ATOM 36 O LIG 1 8.489 0.115 0.726 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 8.231 -1.505 -0.820 0.00 0.00 -0.325 N ATOM 38 H LIG 1 9.218 -1.417 -1.031 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 7.646 -1.933 -1.523 0.00 0.00 +0.145 HD ENDBRANCH 33 35 BRANCH 29 41 ATOM 40 C LIG 1 4.460 2.844 1.965 0.00 0.00 +0.277 C ATOM 41 O LIG 1 3.679 1.685 1.696 0.00 0.00 -0.493 OA ENDBRANCH 29 41 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 14 42 ATOM 42 C LIG 1 -3.614 -1.783 -0.209 0.00 0.00 +0.026 C BRANCH 42 43 ATOM 43 C LIG 1 -3.760 -3.304 -0.512 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -5.262 -3.654 -0.439 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.259 -3.636 -1.928 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -3.016 -4.182 0.505 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 14 42 TORSDOF 7