REMARK Name = BDB050130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -5.516 3.809 -1.572 0.00 0.00 -0.273 OA ATOM 2 C LIG 1 -4.886 4.174 -0.578 0.00 0.00 +0.241 C ATOM 3 N LIG 1 -4.303 3.276 0.315 0.00 0.00 -0.296 N ATOM 4 C LIG 1 -4.537 1.846 0.062 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -3.573 0.920 0.850 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -3.627 1.235 2.306 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -4.605 1.207 2.596 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -3.130 2.622 2.474 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.630 2.695 2.093 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.254 1.886 0.866 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.159 1.038 0.327 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -3.996 3.652 1.700 0.00 0.00 +0.126 C ENDROOT BRANCH 10 13 ATOM 13 C LIG 1 0.120 2.065 0.353 0.00 0.00 -0.021 A ATOM 14 C LIG 1 1.222 1.907 1.203 0.00 0.00 +0.008 A ATOM 15 C LIG 1 2.526 2.054 0.719 0.00 0.00 +0.004 A ATOM 16 C LIG 1 2.753 2.362 -0.626 0.00 0.00 -0.047 A ATOM 17 C LIG 1 1.654 2.536 -1.474 0.00 0.00 +0.004 A ATOM 18 C LIG 1 0.351 2.397 -0.987 0.00 0.00 +0.008 A BRANCH 16 19 ATOM 19 C LIG 1 4.157 2.473 -1.164 0.00 0.00 +0.038 C BRANCH 19 20 ATOM 20 C LIG 1 4.621 1.218 -1.905 0.00 0.00 +0.046 C BRANCH 20 21 ATOM 21 C LIG 1 4.778 0.004 -0.989 0.00 0.00 +0.229 C BRANCH 21 22 ATOM 22 O LIG 1 5.324 -1.061 -1.768 0.00 0.00 -0.486 OA BRANCH 22 23 ATOM 23 C LIG 1 5.500 -2.271 -1.152 0.00 0.00 +0.194 A ATOM 24 C LIG 1 5.304 -2.564 0.200 0.00 0.00 +0.203 A ATOM 25 F LIG 1 4.902 -1.625 1.071 0.00 0.00 -0.199 F ATOM 26 C LIG 1 5.518 -3.855 0.681 0.00 0.00 +0.162 A ATOM 27 F LIG 1 5.322 -4.125 1.979 0.00 0.00 -0.202 F ATOM 28 C LIG 1 5.938 -4.878 -0.163 0.00 0.00 +0.044 A ATOM 29 C LIG 1 6.147 -4.601 -1.511 0.00 0.00 +0.045 A ATOM 30 C LIG 1 5.929 -3.307 -1.990 0.00 0.00 +0.168 A ATOM 31 F LIG 1 6.150 -3.070 -3.292 0.00 0.00 -0.202 F ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 10 13 BRANCH 11 32 ATOM 32 C LIG 1 -1.879 0.175 -0.853 0.00 0.00 +0.245 C ATOM 33 N LIG 1 -1.197 -1.024 -0.645 0.00 0.00 -0.290 N ATOM 34 O LIG 1 -2.307 0.553 -1.943 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -0.780 -1.784 -1.815 0.00 0.00 +0.077 C ATOM 36 C LIG 1 -1.714 -2.110 -2.956 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -1.249 -3.201 -2.050 0.00 0.00 +0.024 C ENDBRANCH 33 35 BRANCH 33 38 ATOM 38 C LIG 1 -0.499 -1.351 0.613 0.00 0.00 +0.145 C BRANCH 38 39 ATOM 39 C LIG 1 -0.750 -2.755 1.114 0.00 0.00 -0.012 A ATOM 40 C LIG 1 0.186 -3.794 0.998 0.00 0.00 +0.046 A ATOM 41 CL LIG 1 1.733 -3.566 0.261 0.00 0.00 -0.083 Cl ATOM 42 C LIG 1 -0.111 -5.074 1.479 0.00 0.00 +0.020 A ATOM 43 C LIG 1 -1.342 -5.333 2.080 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -2.280 -4.313 2.204 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -1.988 -3.035 1.723 0.00 0.00 +0.006 A ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 11 32 BRANCH 2 46 ATOM 46 C LIG 1 -4.741 5.669 -0.276 0.00 0.00 +0.251 C BRANCH 46 47 ATOM 47 O LIG 1 -5.547 6.091 0.814 0.00 0.00 -0.386 OA ATOM 48 H LIG 1 -6.469 5.927 0.540 0.00 0.00 +0.210 HD ENDBRANCH 46 47 ENDBRANCH 2 46 TORSDOF 12