REMARK Name = BDB026004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.335 -1.474 -0.407 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.711 -0.353 -1.006 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.401 -0.438 -1.484 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.684 -1.638 -1.369 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -1.311 -2.741 -0.773 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -0.654 -3.904 -0.638 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -2.618 -2.668 -0.298 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -6.743 0.092 1.866 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -6.304 -1.376 1.935 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -7.282 -2.170 1.142 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -8.125 -2.981 2.021 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.627 -2.959 0.071 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -7.651 -3.589 -0.884 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -5.649 -2.089 -0.777 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -4.670 -1.338 0.046 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.817 -1.527 1.502 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 0.705 -1.727 -1.864 0.00 0.00 -0.024 C ATOM 18 C LIG 1 1.726 -0.813 -1.208 0.00 0.00 +0.143 C ATOM 19 N LIG 1 3.006 -0.838 -1.921 0.00 0.00 -0.295 N ATOM 20 C LIG 1 3.449 -2.133 -2.434 0.00 0.00 +0.112 C ATOM 21 C LIG 1 2.396 -2.710 -3.390 0.00 0.00 +0.046 C ATOM 22 C LIG 1 0.998 -2.576 -2.866 0.00 0.00 -0.020 C BRANCH 19 23 ATOM 23 C LIG 1 4.000 -0.085 -1.292 0.00 0.00 +0.218 A ATOM 24 N LIG 1 5.291 -0.344 -1.563 0.00 0.00 -0.222 NA ATOM 25 C LIG 1 6.229 0.423 -0.970 0.00 0.00 +0.120 A ATOM 26 C LIG 1 5.946 1.450 -0.100 0.00 0.00 +0.003 A ATOM 27 C LIG 1 4.603 1.647 0.113 0.00 0.00 +0.120 A ATOM 28 N LIG 1 3.633 0.903 -0.455 0.00 0.00 -0.222 NA BRANCH 26 29 ATOM 29 C LIG 1 6.999 2.320 0.513 0.00 0.00 +0.122 C BRANCH 29 30 ATOM 30 N LIG 1 8.100 1.566 1.122 0.00 0.00 -0.296 NA ATOM 31 C LIG 1 7.707 0.866 2.356 0.00 0.00 +0.100 C ATOM 32 C LIG 1 8.852 -0.013 2.931 0.00 0.00 +0.099 C ATOM 33 N LIG 1 10.233 0.458 2.682 0.00 0.00 -0.303 NA ATOM 34 C LIG 1 10.819 -0.228 1.528 0.00 0.00 +0.105 C ATOM 35 C LIG 1 10.232 1.917 2.481 0.00 0.00 +0.099 C ATOM 36 C LIG 1 9.258 2.443 1.392 0.00 0.00 +0.100 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 37 ATOM 37 N LIG 1 -3.502 0.813 -1.060 0.00 0.00 -0.280 N ATOM 38 H LIG 1 -4.417 0.664 -0.634 0.00 0.00 +0.155 HD ATOM 39 C LIG 1 -3.180 2.039 -1.580 0.00 0.00 +0.250 C ATOM 40 O LIG 1 -2.155 2.364 -2.162 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.282 3.027 -1.414 0.00 0.00 +0.065 A ATOM 42 C LIG 1 -4.664 3.603 -0.129 0.00 0.00 +0.073 A ATOM 43 C LIG 1 -5.679 4.490 -0.084 0.00 0.00 +0.083 A ATOM 44 C LIG 1 -6.397 4.884 -1.321 0.00 0.00 +0.249 A ATOM 45 O LIG 1 -7.329 5.677 -1.287 0.00 0.00 -0.268 OA ATOM 46 N LIG 1 -5.947 4.306 -2.482 0.00 0.00 -0.328 N ATOM 47 H LIG 1 -6.424 4.588 -3.331 0.00 0.00 +0.168 HD ATOM 48 C LIG 1 -4.914 3.403 -2.537 0.00 0.00 +0.099 A BRANCH 42 49 ATOM 49 C LIG 1 -3.890 3.220 1.094 0.00 0.00 +0.418 C ATOM 50 F LIG 1 -2.555 3.390 0.940 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -4.098 1.923 1.433 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -4.248 3.956 2.180 0.00 0.00 -0.166 F ENDBRANCH 42 49 ENDBRANCH 39 41 ENDBRANCH 2 37 TORSDOF 8