REMARK Name = BDB037472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.226 1.931 0.369 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -1.158 1.008 0.409 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.216 1.089 -0.147 0.00 0.00 +0.083 C ATOM 4 C LIG 1 1.188 0.357 0.791 0.00 0.00 +0.172 C ATOM 5 C LIG 1 0.628 -0.962 1.385 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -0.737 -1.031 1.724 0.00 0.00 -0.252 N ATOM 7 O LIG 1 1.409 -1.889 1.640 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.582 -0.023 1.227 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -2.950 0.202 1.407 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -3.258 1.498 1.111 0.00 0.00 -0.167 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.126 0.570 -1.578 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.476 1.441 -2.630 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.427 1.018 -3.959 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.034 -0.280 -4.250 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.012 -0.688 -5.524 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -0.306 -1.165 -3.235 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.257 -0.745 -1.903 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -4.021 -0.683 1.698 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.978 -2.021 1.294 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.052 -2.870 1.572 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.181 -2.380 2.225 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.249 -1.037 2.589 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.177 -0.184 2.316 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 2.510 0.091 0.217 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.793 -0.881 0.175 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.346 1.101 -0.193 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.015 2.281 -0.181 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.687 0.698 -0.698 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.340 -0.458 -0.250 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.612 -0.798 -0.748 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.213 0.033 -1.706 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.571 1.193 -2.142 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.315 1.527 -1.635 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.301 -2.055 -0.275 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.646 -2.048 -0.485 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.828 -3.167 -0.902 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.132 -2.277 1.058 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 38 C LIG 1 -3.071 3.186 -1.630 0.00 0.00 +0.035 C ATOM 39 C LIG 1 -2.292 3.274 -0.320 0.00 0.00 +0.128 C BRANCH 39 40 ATOM 40 N LIG 1 -2.969 4.215 0.611 0.00 0.00 -0.274 N ATOM 41 H LIG 1 -3.692 3.720 1.153 0.00 0.00 +0.158 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.014 5.536 0.452 0.00 0.00 +0.167 C ATOM 43 N LIG 1 -3.054 6.682 0.301 0.00 0.00 -0.174 NA ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 BRANCH 6 44 ATOM 44 C LIG 1 -1.100 -2.054 2.708 0.00 0.00 +0.143 C BRANCH 44 45 ATOM 45 C LIG 1 -0.984 -3.495 2.191 0.00 0.00 +0.175 C BRANCH 45 46 ATOM 46 O LIG 1 -1.832 -4.367 2.933 0.00 0.00 -0.393 OA ATOM 47 H LIG 1 -1.453 -4.457 3.825 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 6 44 TORSDOF 11