REMARK Name = BDB028431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.366 0.231 -1.028 0.00 0.00 -0.014 A ATOM 2 C LIG 1 0.685 -0.091 -0.156 0.00 0.00 +0.019 A ATOM 3 C LIG 1 1.112 -1.416 -0.015 0.00 0.00 +0.012 A ATOM 4 C LIG 1 0.491 -2.408 -0.773 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.949 -3.802 -0.653 0.00 0.00 +0.272 A ATOM 6 N LIG 1 1.991 -4.020 0.211 0.00 0.00 -0.242 N ATOM 7 H LIG 1 2.323 -4.975 0.314 0.00 0.00 +0.192 HD ATOM 8 N LIG 1 2.600 -3.083 0.983 0.00 0.00 -0.174 NA ATOM 9 O LIG 1 0.424 -4.704 -1.295 0.00 0.00 -0.266 OA ATOM 10 C LIG 1 -0.554 -2.095 -1.652 0.00 0.00 +0.014 A ATOM 11 C LIG 1 2.200 -1.847 0.905 0.00 0.00 +0.087 A ATOM 12 C LIG 1 -0.984 -0.775 -1.776 0.00 0.00 +0.009 A ENDROOT BRANCH 1 16 ATOM 13 C LIG 1 -3.051 4.412 -0.784 0.00 0.00 +0.173 C ATOM 14 N LIG 1 -2.009 3.437 -1.014 0.00 0.00 -0.266 N ATOM 15 C LIG 1 -2.074 2.073 -0.812 0.00 0.00 +0.077 A ATOM 16 C LIG 1 -0.805 1.607 -1.132 0.00 0.00 +0.027 A ATOM 17 C LIG 1 -0.072 2.756 -1.498 0.00 0.00 +0.143 A ATOM 18 N LIG 1 -0.811 3.864 -1.454 0.00 0.00 -0.179 NA BRANCH 15 19 ATOM 19 C LIG 1 -3.263 1.367 -0.324 0.00 0.00 +0.018 A ATOM 20 C LIG 1 -3.315 0.761 0.945 0.00 0.00 +0.062 A ATOM 21 C LIG 1 -4.476 0.083 1.352 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -5.591 -0.005 0.507 0.00 0.00 -0.015 A ATOM 23 C LIG 1 -5.534 0.599 -0.753 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -4.382 1.275 -1.165 0.00 0.00 +0.012 A BRANCH 22 25 ATOM 25 C LIG 1 -6.797 -0.705 0.927 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -6.769 -1.925 1.578 0.00 0.00 +0.075 A ATOM 27 S LIG 1 -8.376 -2.434 1.888 0.00 0.00 +0.004 S ATOM 28 N LIG 1 -9.107 -1.117 1.196 0.00 0.00 -0.218 NA ATOM 29 C LIG 1 -8.159 -0.305 0.737 0.00 0.00 +0.129 A ENDBRANCH 22 25 BRANCH 20 30 ATOM 30 C LIG 1 -2.205 0.812 1.857 0.00 0.00 +0.100 C ATOM 31 N LIG 1 -1.317 0.825 2.605 0.00 0.00 -0.191 NA ENDBRANCH 20 30 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 11 32 ATOM 32 C LIG 1 2.904 -0.835 1.811 0.00 0.00 +0.174 C BRANCH 32 33 ATOM 33 N LIG 1 4.211 -0.554 1.251 0.00 0.00 -0.228 N ATOM 34 C LIG 1 4.437 0.348 0.249 0.00 0.00 +0.254 C ATOM 35 O LIG 1 3.640 1.051 -0.342 0.00 0.00 -0.270 OA ATOM 36 C LIG 1 5.874 0.325 -0.015 0.00 0.00 +0.049 A ATOM 37 C LIG 1 6.444 -0.582 0.859 0.00 0.00 +0.049 A ATOM 38 C LIG 1 7.801 -0.835 0.868 0.00 0.00 +0.014 A ATOM 39 C LIG 1 8.587 -0.134 -0.053 0.00 0.00 +0.001 A ATOM 40 C LIG 1 8.005 0.791 -0.945 0.00 0.00 +0.001 A ATOM 41 C LIG 1 6.628 1.031 -0.932 0.00 0.00 +0.014 A ATOM 42 C LIG 1 5.372 -1.134 1.686 0.00 0.00 +0.254 C ATOM 43 O LIG 1 5.553 -1.924 2.592 0.00 0.00 -0.270 OA ENDBRANCH 32 33 ENDBRANCH 11 32 TORSDOF 6