REMARK Name = BDB011946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.461 -0.294 0.577 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.523 -1.352 1.119 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.933 -2.518 1.212 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.774 -0.984 1.469 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.250 0.383 1.641 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.856 1.541 0.902 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.534 2.761 1.166 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -2.492 2.898 2.166 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.806 1.808 2.944 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.120 1.586 -0.168 0.00 0.00 -0.266 N ATOM 11 C LIG 1 0.825 2.780 -0.450 0.00 0.00 +0.241 C ATOM 12 O LIG 1 1.014 3.665 0.384 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 -2.191 0.583 2.682 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.720 0.336 -0.597 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 3.801 -0.207 -0.235 0.00 0.00 +0.230 C ATOM 16 N LIG 1 2.713 -0.939 0.176 0.00 0.00 -0.301 N ATOM 17 H LIG 1 2.807 -1.926 0.402 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 3.747 1.013 -0.387 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 5.085 -1.030 -0.478 0.00 0.00 +0.137 C ATOM 20 C LIG 1 6.000 -0.832 0.730 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 6.889 -1.291 -2.114 0.00 0.00 +0.101 C ATOM 22 N LIG 1 5.663 -0.596 -1.762 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 5.830 0.413 -1.720 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 -1.692 -2.115 1.782 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 -2.988 -2.119 0.966 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.962 -2.292 -0.457 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -4.168 -2.144 -1.187 0.00 0.00 -0.017 A ATOM 28 C LIG 1 -4.175 -2.265 -2.587 0.00 0.00 +0.008 A ATOM 29 C LIG 1 -3.010 -2.561 -3.288 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -1.826 -2.752 -2.595 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -5.363 -1.884 -0.511 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -5.400 -1.805 0.879 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -1.806 -2.624 -1.203 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -4.230 -1.949 1.624 0.00 0.00 +0.132 A BRANCH 34 35 ATOM 35 O LIG 1 -4.197 -1.926 2.994 0.00 0.00 -0.434 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.427 -2.081 3.683 0.00 0.00 +0.541 C ATOM 37 F LIG 1 -6.124 -0.921 3.607 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -5.127 -2.265 4.994 0.00 0.00 -0.166 F ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 39 ATOM 39 C LIG 1 1.366 2.908 -1.847 0.00 0.00 +0.261 C BRANCH 39 40 ATOM 40 S LIG 1 1.101 4.539 -2.487 0.00 0.00 -0.025 S ATOM 41 O LIG 1 1.696 4.558 -3.814 0.00 0.00 -0.174 OA ATOM 42 O LIG 1 -0.302 4.880 -2.332 0.00 0.00 -0.174 OA ATOM 43 C LIG 1 2.072 5.638 -1.477 0.00 0.00 +0.194 C ENDBRANCH 39 40 ENDBRANCH 11 39 TORSDOF 9