REMARK Name = BDB057723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.591 -1.387 0.129 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -1.364 -1.491 -0.548 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -0.498 -2.557 -0.282 0.00 0.00 +0.037 A ATOM 4 C LIG 1 -0.847 -3.549 0.634 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.057 -3.451 1.318 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.917 -2.376 1.071 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.767 -2.650 -1.036 0.00 0.00 +0.247 C ATOM 8 N LIG 1 1.974 -2.471 -0.359 0.00 0.00 -0.293 N ATOM 9 O LIG 1 0.678 -2.875 -2.240 0.00 0.00 -0.270 OA BRANCH 8 10 ATOM 10 C LIG 1 2.089 -2.001 1.027 0.00 0.00 +0.105 C ATOM 11 C LIG 1 2.564 -3.091 1.975 0.00 0.00 +0.024 C ENDBRANCH 8 10 BRANCH 8 12 ATOM 12 C LIG 1 3.210 -2.622 -1.130 0.00 0.00 +0.143 C BRANCH 12 13 ATOM 13 C LIG 1 3.814 -1.299 -1.542 0.00 0.00 -0.030 A ATOM 14 C LIG 1 4.990 -0.829 -0.941 0.00 0.00 +0.005 A ATOM 15 C LIG 1 5.550 0.390 -1.331 0.00 0.00 +0.004 A ATOM 16 C LIG 1 4.947 1.161 -2.333 0.00 0.00 -0.047 A ATOM 17 C LIG 1 3.769 0.696 -2.931 0.00 0.00 +0.004 A ATOM 18 C LIG 1 3.210 -0.522 -2.540 0.00 0.00 +0.005 A BRANCH 16 19 ATOM 19 C LIG 1 5.544 2.483 -2.746 0.00 0.00 +0.046 C BRANCH 19 20 ATOM 20 C LIG 1 4.917 3.640 -1.972 0.00 0.00 +0.125 C BRANCH 20 21 ATOM 21 C LIG 1 5.522 4.960 -2.377 0.00 0.00 +0.305 C ATOM 22 O LIG 1 6.386 5.113 -3.224 0.00 0.00 -0.251 OA BRANCH 21 23 ATOM 23 O LIG 1 4.995 5.998 -1.687 0.00 0.00 -0.481 OA ATOM 24 H LIG 1 4.309 5.737 -1.044 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 C LIG 1 -3.486 -0.204 -0.183 0.00 0.00 +0.143 C BRANCH 25 26 ATOM 26 N LIG 1 -4.844 -0.296 0.362 0.00 0.00 -0.293 N ATOM 27 C LIG 1 -5.345 0.527 1.373 0.00 0.00 +0.247 C ATOM 28 O LIG 1 -6.535 0.580 1.677 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -4.420 1.403 2.120 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -4.600 2.788 2.042 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -3.749 3.636 2.752 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -2.735 3.100 3.547 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.572 1.717 3.642 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -3.420 0.864 2.935 0.00 0.00 +0.013 A ENDBRANCH 27 29 BRANCH 26 36 ATOM 35 C LIG 1 -6.495 -0.362 -1.490 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -5.801 -1.127 -0.371 0.00 0.00 +0.105 C ENDBRANCH 26 36 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 12