REMARK Name = BDB027029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.865 -0.066 -0.240 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.959 -1.570 -0.016 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -0.285 -2.219 1.033 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.404 -3.599 1.208 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -1.206 -4.348 0.349 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.896 -3.717 -0.683 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -1.778 -2.338 -0.861 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.473 0.595 0.203 0.00 0.00 +0.186 C ATOM 9 O LIG 1 0.480 1.495 1.048 0.00 0.00 -0.290 OA BRANCH 8 14 ATOM 10 C LIG 1 5.865 0.974 0.080 0.00 0.00 +0.006 A ATOM 11 C LIG 1 5.338 0.113 -0.898 0.00 0.00 +0.036 A ATOM 12 C LIG 1 3.945 -0.059 -0.959 0.00 0.00 +0.048 A ATOM 13 C LIG 1 3.061 0.586 -0.095 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.728 0.173 -0.442 0.00 0.00 +0.044 A ATOM 15 C LIG 1 1.859 -0.697 -1.512 0.00 0.00 +0.095 A ATOM 16 C LIG 1 3.602 1.447 0.881 0.00 0.00 +0.011 A ATOM 17 N LIG 1 3.190 -0.834 -1.806 0.00 0.00 -0.360 N ATOM 18 H LIG 1 3.568 -1.418 -2.539 0.00 0.00 +0.165 HD ATOM 19 C LIG 1 4.991 1.629 0.956 0.00 0.00 +0.011 A BRANCH 10 24 ATOM 20 C LIG 1 10.798 1.012 -0.483 0.00 0.00 +0.174 C ATOM 21 N LIG 1 9.440 1.208 -0.052 0.00 0.00 -0.254 N ATOM 22 N LIG 1 9.178 1.987 1.007 0.00 0.00 -0.065 NA ATOM 23 N LIG 1 7.863 1.992 1.176 0.00 0.00 -0.130 NA ATOM 24 C LIG 1 7.297 1.201 0.204 0.00 0.00 +0.113 A ATOM 25 C LIG 1 8.301 0.692 -0.592 0.00 0.00 +0.138 A ENDBRANCH 10 24 ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 1 26 ATOM 26 N LIG 1 -2.045 0.681 0.288 0.00 0.00 -0.303 NA ATOM 27 H LIG 1 -1.813 1.675 0.226 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.365 0.385 1.694 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -3.424 1.351 2.255 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 -4.797 1.166 1.649 0.00 0.00 -0.046 A ATOM 31 C LIG 1 -5.628 0.122 2.085 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -6.891 -0.062 1.521 0.00 0.00 +0.029 A ATOM 33 C LIG 1 -7.321 0.799 0.509 0.00 0.00 +0.105 A ATOM 34 C LIG 1 -6.513 1.851 0.072 0.00 0.00 +0.029 A ATOM 35 C LIG 1 -5.251 2.029 0.641 0.00 0.00 +0.005 A BRANCH 33 36 ATOM 36 S LIG 1 -8.913 0.566 -0.230 0.00 0.00 +0.056 S ATOM 37 O LIG 1 -9.692 -0.312 0.613 0.00 0.00 -0.153 OA ATOM 38 O LIG 1 -9.404 1.845 -0.684 0.00 0.00 -0.153 OA BRANCH 36 39 ATOM 39 N LIG 1 -8.517 -0.351 -1.589 0.00 0.00 -0.204 NA ATOM 40 H LIG 1 -7.510 -0.412 -1.744 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -8.943 -1.274 -1.495 0.00 0.00 +0.144 HD ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 10