REMARK Name = BDB046181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.081 -0.905 1.321 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 10 ATOM 2 C LIG 1 2.696 -1.067 -0.383 0.00 0.00 +0.040 A ATOM 3 C LIG 1 4.050 -0.972 -0.735 0.00 0.00 +0.174 A ATOM 4 C LIG 1 5.081 -0.655 0.130 0.00 0.00 +0.049 A ATOM 5 C LIG 1 6.251 -0.686 -0.689 0.00 0.00 +0.121 A ATOM 6 N LIG 1 5.929 -0.979 -1.960 0.00 0.00 -0.077 NA ATOM 7 C LIG 1 4.765 -0.384 1.471 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.425 -0.467 1.878 0.00 0.00 +0.047 A ATOM 9 O LIG 1 4.562 -1.166 -1.980 0.00 0.00 -0.354 OA ATOM 10 C LIG 1 2.408 -0.810 0.977 0.00 0.00 +0.127 A BRANCH 5 11 ATOM 11 C LIG 1 7.639 -0.438 -0.305 0.00 0.00 +0.004 A ATOM 12 C LIG 1 8.159 -0.950 0.891 0.00 0.00 +0.010 A ATOM 13 C LIG 1 9.487 -0.701 1.250 0.00 0.00 +0.001 A ATOM 14 C LIG 1 10.307 0.056 0.415 0.00 0.00 +0.000 A ATOM 15 C LIG 1 9.804 0.561 -0.782 0.00 0.00 +0.001 A ATOM 16 C LIG 1 8.477 0.313 -1.143 0.00 0.00 +0.010 A ENDBRANCH 5 11 BRANCH 2 17 ATOM 17 C LIG 1 1.624 -1.406 -1.388 0.00 0.00 +0.042 C BRANCH 17 19 ATOM 18 C LIG 1 1.754 0.686 -2.845 0.00 0.00 +0.004 C ATOM 19 C LIG 1 0.890 -0.181 -1.940 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 10 BRANCH 1 20 ATOM 20 C LIG 1 0.756 -0.937 2.710 0.00 0.00 +0.229 C BRANCH 20 21 ATOM 21 C LIG 1 -0.727 -1.274 2.864 0.00 0.00 +0.044 C BRANCH 21 22 ATOM 22 C LIG 1 -1.675 -0.109 2.564 0.00 0.00 +0.044 C BRANCH 22 23 ATOM 23 C LIG 1 -1.584 0.431 1.138 0.00 0.00 +0.229 C BRANCH 23 24 ATOM 24 O LIG 1 -2.617 1.390 0.905 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.806 0.958 0.389 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -4.202 -0.366 0.220 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -5.462 -0.656 -0.318 0.00 0.00 +0.049 A ATOM 28 C LIG 1 -6.339 0.365 -0.691 0.00 0.00 +0.122 A ATOM 29 C LIG 1 -5.948 1.689 -0.509 0.00 0.00 +0.049 A ATOM 30 C LIG 1 -4.688 1.979 0.029 0.00 0.00 +0.049 A BRANCH 28 31 ATOM 31 O LIG 1 -7.529 -0.070 -1.202 0.00 0.00 -0.478 OA BRANCH 31 32 ATOM 32 C LIG 1 -8.445 0.893 -1.718 0.00 0.00 +0.278 C ATOM 33 C LIG 1 -9.391 0.135 -2.646 0.00 0.00 +0.064 C BRANCH 32 34 ATOM 34 C LIG 1 -9.274 1.581 -0.634 0.00 0.00 +0.346 C ATOM 35 O LIG 1 -9.332 1.308 0.554 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 -9.996 2.618 -1.115 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 -10.467 2.957 -0.324 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 14