REMARK Name = BDB025016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.515 -0.321 -1.038 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.332 -1.051 -1.255 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.435 -2.456 -1.699 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.569 -3.403 -0.500 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.297 -2.844 -2.638 0.00 0.00 +0.027 C ATOM 6 C LIG 1 1.961 -2.655 -1.960 0.00 0.00 +0.041 C ATOM 7 C LIG 1 1.857 -1.296 -1.329 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.573 -0.775 -1.039 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.654 -1.351 -1.262 0.00 0.00 -0.228 NA ATOM 10 C LIG 1 -1.538 -0.483 -0.820 0.00 0.00 +0.155 A ATOM 11 N LIG 1 -0.933 0.647 -0.323 0.00 0.00 -0.321 N ATOM 12 C LIG 1 0.430 0.473 -0.446 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.533 1.253 -0.109 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.804 0.726 -0.388 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.004 -0.527 -0.991 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.607 0.866 -0.747 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.625 1.792 0.261 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -1.368 3.106 -0.503 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -1.278 4.334 0.410 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -2.289 4.309 1.558 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -2.218 3.021 2.396 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.363 1.920 1.766 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -3.685 4.530 1.011 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.437 3.679 0.568 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.042 5.828 1.014 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.943 5.833 0.627 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 10 27 ATOM 27 C LIG 1 -3.099 -0.767 -0.854 0.00 0.00 +0.168 C ATOM 28 C LIG 1 -3.620 -1.749 -1.883 0.00 0.00 +0.060 C ATOM 29 C LIG 1 -3.797 -0.282 -2.114 0.00 0.00 +0.060 C BRANCH 27 30 ATOM 30 O LIG 1 -3.925 -0.626 0.330 0.00 0.00 -0.478 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.619 -1.403 1.418 0.00 0.00 +0.122 A ATOM 32 C LIG 1 -2.819 -2.545 1.393 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -2.580 -3.256 2.573 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -3.145 -2.833 3.775 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.955 -1.699 3.800 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -4.193 -0.989 2.623 0.00 0.00 +0.046 A ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 10 27 BRANCH 1 38 ATOM 37 C LIG 1 7.870 -0.406 -0.991 0.00 0.00 +0.282 C ATOM 38 O LIG 1 6.636 -1.094 -1.198 0.00 0.00 -0.453 OA ENDBRANCH 1 38 TORSDOF 7