REMARK Name = BDB055966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.096 1.837 0.768 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.707 2.935 1.379 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -1.372 3.278 0.675 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.093 3.730 1.571 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.853 0.613 0.536 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -2.008 0.742 1.385 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.819 1.557 1.919 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.296 0.531 -0.937 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -2.399 -0.482 -1.331 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -3.783 0.168 -1.217 0.00 0.00 +0.217 C ATOM 11 N LIG 1 -4.254 0.379 0.056 0.00 0.00 -0.312 N ATOM 12 H LIG 1 -3.533 0.374 0.783 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -4.427 0.489 -2.220 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -5.445 1.178 0.328 0.00 0.00 +0.138 C BRANCH 14 15 ATOM 15 C LIG 1 -6.798 0.483 0.001 0.00 0.00 +0.076 C ATOM 16 C LIG 1 -6.907 -0.900 0.652 0.00 0.00 +0.042 C ATOM 17 C LIG 1 -7.947 1.368 0.492 0.00 0.00 +0.042 C BRANCH 15 18 ATOM 18 O LIG 1 -6.997 0.332 -1.413 0.00 0.00 -0.388 OA ATOM 19 H LIG 1 -6.115 0.284 -1.841 0.00 0.00 +0.210 HD ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 21 ATOM 20 C LIG 1 -0.989 -2.580 -0.944 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -2.331 -1.884 -0.675 0.00 0.00 -0.005 C ATOM 22 C LIG 1 -3.441 -2.802 -1.210 0.00 0.00 +0.008 C ENDBRANCH 9 21 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 1.319 1.506 1.673 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 N LIG 1 2.492 0.828 1.101 0.00 0.00 -0.286 NA ATOM 25 C LIG 1 3.360 1.512 0.121 0.00 0.00 +0.033 C ATOM 26 C LIG 1 2.880 1.433 -1.347 0.00 0.00 +0.029 C ATOM 27 C LIG 1 3.579 3.000 0.470 0.00 0.00 +0.029 C ATOM 28 C LIG 1 4.740 0.801 0.238 0.00 0.00 +0.135 C ATOM 29 N LIG 1 4.679 -0.651 0.009 0.00 0.00 -0.267 N ATOM 30 C LIG 1 3.609 -1.375 0.550 0.00 0.00 +0.234 C ATOM 31 O LIG 1 3.607 -2.601 0.689 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 2.309 -0.600 0.829 0.00 0.00 +0.181 C BRANCH 29 33 ATOM 33 C LIG 1 5.928 -1.298 -0.275 0.00 0.00 +0.055 A ATOM 34 C LIG 1 6.656 -1.037 -1.455 0.00 0.00 +0.062 A ATOM 35 CL LIG 1 6.037 -0.044 -2.736 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 7.894 -1.655 -1.681 0.00 0.00 +0.022 A ATOM 37 C LIG 1 8.424 -2.538 -0.739 0.00 0.00 +0.002 A ATOM 38 C LIG 1 7.708 -2.821 0.422 0.00 0.00 +0.002 A ATOM 39 C LIG 1 6.469 -2.210 0.650 0.00 0.00 +0.025 A ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 13