REMARK Name = BDB013554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.197 -0.002 -0.673 0.00 0.00 -0.020 A ATOM 2 C LIG 1 -1.177 -1.176 -1.456 0.00 0.00 +0.059 A ATOM 3 C LIG 1 0.038 -1.867 -1.610 0.00 0.00 +0.013 A ATOM 4 C LIG 1 1.212 -1.413 -1.003 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.210 -0.253 -0.221 0.00 0.00 -0.043 A ATOM 6 C LIG 1 -0.001 0.443 -0.072 0.00 0.00 +0.009 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.418 -1.712 -2.128 0.00 0.00 +0.418 C ATOM 8 F LIG 1 -2.226 -2.865 -2.821 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -3.411 -1.979 -1.234 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -2.950 -0.827 -3.016 0.00 0.00 -0.166 F ENDBRANCH 2 7 BRANCH 1 11 ATOM 11 C LIG 1 -2.457 0.816 -0.436 0.00 0.00 +0.145 C BRANCH 11 22 ATOM 12 C LIG 1 -4.878 -0.623 1.156 0.00 0.00 +0.189 C ATOM 13 O LIG 1 -5.745 0.304 1.835 0.00 0.00 -0.485 OA ATOM 14 C LIG 1 -5.985 1.416 1.080 0.00 0.00 +0.150 A ATOM 15 C LIG 1 -5.040 2.409 0.874 0.00 0.00 +0.165 A ATOM 16 C LIG 1 -5.387 3.504 0.105 0.00 0.00 +0.143 A ATOM 17 N LIG 1 -6.610 3.652 -0.464 0.00 0.00 -0.261 NA ATOM 18 C LIG 1 -7.520 2.683 -0.223 0.00 0.00 +0.114 A ATOM 19 S LIG 1 -3.447 2.324 1.588 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -2.649 3.387 1.010 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -3.607 2.217 3.020 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -2.826 0.862 0.995 0.00 0.00 -0.169 NA ATOM 23 C LIG 1 -7.260 1.559 0.542 0.00 0.00 +0.067 A ATOM 24 C LIG 1 -3.409 -0.390 1.560 0.00 0.00 +0.154 C BRANCH 12 26 ATOM 25 C LIG 1 -6.744 -2.356 1.173 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -5.307 -2.041 1.571 0.00 0.00 +0.042 C ENDBRANCH 12 26 ENDBRANCH 11 22 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 C LIG 1 2.468 0.289 0.455 0.00 0.00 +0.030 C BRANCH 27 28 ATOM 28 C LIG 1 3.325 -0.817 1.092 0.00 0.00 +0.128 C BRANCH 28 29 ATOM 29 C LIG 1 4.462 -0.260 1.913 0.00 0.00 +0.305 C ATOM 30 O LIG 1 4.304 0.501 2.856 0.00 0.00 -0.251 OA BRANCH 29 31 ATOM 31 O LIG 1 5.685 -0.679 1.527 0.00 0.00 -0.481 OA ATOM 32 H LIG 1 5.697 -1.205 0.690 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 33 ATOM 33 C LIG 1 3.213 1.295 -0.463 0.00 0.00 +0.015 C BRANCH 33 34 ATOM 34 C LIG 1 3.829 0.769 -1.767 0.00 0.00 +0.059 C BRANCH 34 35 ATOM 35 C LIG 1 5.175 0.171 -1.589 0.00 0.00 +0.083 A ATOM 36 N LIG 1 5.332 -1.162 -1.310 0.00 0.00 -0.135 NA ATOM 37 N LIG 1 6.622 -1.403 -1.134 0.00 0.00 -0.065 NA ATOM 38 N LIG 1 7.282 -0.250 -1.357 0.00 0.00 -0.252 N ATOM 39 C LIG 1 6.417 0.764 -1.639 0.00 0.00 +0.133 A BRANCH 38 40 ATOM 40 C LIG 1 8.722 -0.192 -1.247 0.00 0.00 +0.142 C ATOM 41 C LIG 1 9.194 -0.177 0.195 0.00 0.00 +0.029 C ENDBRANCH 38 40 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 5 27 TORSDOF 12