REMARK Name = BDB061553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.374 1.348 -0.476 0.00 0.00 +0.094 A ATOM 2 C LIG 1 -0.266 2.616 0.074 0.00 0.00 +0.110 A ATOM 3 C LIG 1 0.570 3.491 -0.602 0.00 0.00 +0.126 A ATOM 4 N LIG 1 1.283 3.135 -1.695 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 1.130 1.883 -2.127 0.00 0.00 +0.190 A ATOM 6 N LIG 1 0.327 0.971 -1.572 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -1.444 -2.019 0.913 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -2.821 -1.812 1.079 0.00 0.00 +0.204 A ATOM 9 C LIG 1 -3.390 -0.572 0.777 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -2.607 0.452 0.244 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -1.226 0.275 0.070 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -0.661 -0.974 0.407 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 0.426 -3.480 1.135 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -0.973 -3.260 1.256 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 -3.608 -2.818 1.590 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -4.146 -3.596 0.521 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 -4.733 -0.330 0.916 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -5.053 -0.108 2.290 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 -0.946 2.984 1.274 0.00 0.00 +0.104 C ATOM 20 N LIG 1 -1.496 3.274 2.254 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 S LIG 1 0.837 5.182 -0.085 0.00 0.00 -0.042 S BRANCH 21 22 ATOM 22 C LIG 1 -0.632 5.882 -0.740 0.00 0.00 +0.141 A ATOM 23 S LIG 1 -0.819 7.578 -0.929 0.00 0.00 -0.069 S ATOM 24 C LIG 1 -2.401 7.324 -1.538 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -2.681 5.975 -1.550 0.00 0.00 +0.120 A ATOM 26 N LIG 1 -1.670 5.152 -1.092 0.00 0.00 -0.241 NA ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 27 ATOM 27 S LIG 1 2.138 1.347 -3.479 0.00 0.00 -0.077 S BRANCH 27 28 ATOM 28 C LIG 1 3.733 1.419 -2.617 0.00 0.00 +0.173 C BRANCH 28 29 ATOM 29 C LIG 1 3.732 0.507 -1.397 0.00 0.00 +0.227 C ATOM 30 N LIG 1 3.740 -0.838 -1.732 0.00 0.00 -0.285 N ATOM 31 H LIG 1 3.592 -1.056 -2.711 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 3.725 0.975 -0.262 0.00 0.00 -0.275 OA BRANCH 30 33 ATOM 33 C LIG 1 3.834 -1.941 -0.860 0.00 0.00 +0.033 A ATOM 34 C LIG 1 3.722 -3.217 -1.427 0.00 0.00 +0.023 A ATOM 35 C LIG 1 3.828 -4.363 -0.634 0.00 0.00 +0.002 A ATOM 36 C LIG 1 4.049 -4.243 0.735 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.162 -2.979 1.308 0.00 0.00 +0.002 A ATOM 38 C LIG 1 4.054 -1.832 0.515 0.00 0.00 +0.023 A ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 11