REMARK Name = BDB040998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.233 -3.281 1.240 0.00 0.00 +0.068 C ATOM 2 C LIG 1 -2.432 -2.014 0.494 0.00 0.00 +0.066 A ATOM 3 C LIG 1 -1.460 -1.086 0.064 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.022 -1.069 0.185 0.00 0.00 +0.083 C ATOM 5 C LIG 1 0.596 0.006 -0.765 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -0.232 1.318 -0.749 0.00 0.00 +0.242 C ATOM 7 N LIG 1 -1.633 1.204 -0.815 0.00 0.00 -0.253 N ATOM 8 O LIG 1 0.345 2.413 -0.749 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 -2.176 -0.050 -0.503 0.00 0.00 +0.135 A ATOM 10 N LIG 1 -3.486 -0.512 -0.611 0.00 0.00 -0.218 N ATOM 11 N LIG 1 -3.667 -1.597 0.197 0.00 0.00 -0.170 NA ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 0.352 -0.898 1.664 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.130 -1.889 2.296 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.484 -1.775 3.641 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.068 -0.668 4.366 0.00 0.00 +0.123 A ATOM 16 F LIG 1 1.410 -0.555 5.656 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.309 0.329 3.769 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -0.044 0.218 2.422 0.00 0.00 +0.007 A ENDBRANCH 4 12 BRANCH 10 19 ATOM 19 C LIG 1 -4.520 -0.147 -1.518 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.228 0.487 -2.733 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.257 0.803 -3.623 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.576 0.472 -3.314 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.869 -0.186 -2.122 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -5.845 -0.506 -1.228 0.00 0.00 +0.028 A ENDBRANCH 10 19 BRANCH 5 25 ATOM 25 N LIG 1 2.004 0.332 -0.520 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.226 1.322 -0.474 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.001 -0.593 -0.710 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.782 -1.750 -1.049 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.396 -0.117 -0.507 0.00 0.00 +0.037 A ATOM 30 C LIG 1 5.430 -0.770 -1.193 0.00 0.00 +0.025 A ATOM 31 C LIG 1 6.764 -0.362 -1.033 0.00 0.00 +0.056 A ATOM 32 C LIG 1 7.048 0.697 -0.157 0.00 0.00 +0.012 A ATOM 33 C LIG 1 6.023 1.338 0.540 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.699 0.932 0.369 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 7.882 -1.070 -1.759 0.00 0.00 +0.417 C ATOM 36 F LIG 1 8.840 -0.214 -2.210 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.463 -1.767 -2.851 0.00 0.00 -0.166 F ATOM 38 F LIG 1 8.527 -1.968 -0.964 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 5 25 BRANCH 7 39 ATOM 39 C LIG 1 -2.399 2.462 -0.805 0.00 0.00 +0.130 C BRANCH 39 40 ATOM 40 C LIG 1 -2.482 3.120 0.587 0.00 0.00 +0.097 C BRANCH 40 41 ATOM 41 N LIG 1 -3.365 2.398 1.505 0.00 0.00 -0.328 NA ATOM 42 H LIG 1 -3.341 2.838 2.424 0.00 0.00 +0.118 HD ATOM 43 H LIG 1 -3.038 1.440 1.635 0.00 0.00 +0.118 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 7 39 TORSDOF 8