REMARK Name = BDB062017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.867 -1.533 3.072 0.00 0.00 +0.230 C ATOM 2 N LIG 1 0.128 -0.841 2.396 0.00 0.00 -0.297 N ATOM 3 C LIG 1 0.995 -1.567 1.467 0.00 0.00 +0.127 C ATOM 4 C LIG 1 2.425 -1.013 1.461 0.00 0.00 +0.127 C ATOM 5 N LIG 1 2.478 0.435 1.210 0.00 0.00 -0.294 N ATOM 6 C LIG 1 3.566 1.101 0.655 0.00 0.00 +0.249 C ATOM 7 O LIG 1 3.511 2.262 0.249 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.228 1.178 1.389 0.00 0.00 +0.127 C ATOM 9 C LIG 1 0.348 0.606 2.510 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -1.069 -2.736 2.880 0.00 0.00 -0.274 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 4.844 0.390 0.479 0.00 0.00 +0.072 A ATOM 12 C LIG 1 5.519 -0.174 1.556 0.00 0.00 +0.135 A ATOM 13 F LIG 1 5.028 -0.092 2.801 0.00 0.00 -0.205 F ATOM 14 C LIG 1 6.726 -0.836 1.357 0.00 0.00 +0.039 A ATOM 15 C LIG 1 7.276 -0.912 0.076 0.00 0.00 +0.007 A ATOM 16 C LIG 1 6.638 -0.302 -1.014 0.00 0.00 -0.041 A ATOM 17 C LIG 1 5.408 0.341 -0.803 0.00 0.00 +0.020 A BRANCH 16 18 ATOM 18 C LIG 1 7.224 -0.371 -2.408 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 8.721 -0.095 -2.459 0.00 0.00 +0.074 A ATOM 20 C LIG 1 9.226 1.298 -2.348 0.00 0.00 +0.011 A ATOM 21 C LIG 1 10.607 1.478 -2.395 0.00 0.00 +0.050 A ATOM 22 C LIG 1 11.166 2.758 -2.297 0.00 0.00 +0.014 A ATOM 23 C LIG 1 10.333 3.866 -2.149 0.00 0.00 +0.001 A ATOM 24 C LIG 1 8.950 3.693 -2.099 0.00 0.00 +0.001 A ATOM 25 C LIG 1 11.480 0.303 -2.548 0.00 0.00 +0.272 A ATOM 26 O LIG 1 12.700 0.412 -2.596 0.00 0.00 -0.266 OA ATOM 27 N LIG 1 10.848 -0.913 -2.632 0.00 0.00 -0.242 N ATOM 28 H LIG 1 11.436 -1.735 -2.742 0.00 0.00 +0.192 HD ATOM 29 C LIG 1 8.395 2.414 -2.199 0.00 0.00 +0.010 A ATOM 30 N LIG 1 9.506 -1.124 -2.592 0.00 0.00 -0.175 NA ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 6 11 BRANCH 1 31 ATOM 31 C LIG 1 -1.736 -0.758 4.074 0.00 0.00 +0.177 C BRANCH 31 32 ATOM 32 N LIG 1 -2.870 -0.076 3.416 0.00 0.00 -0.307 NA ATOM 33 H LIG 1 -3.378 0.444 4.142 0.00 0.00 +0.122 HD BRANCH 32 34 ATOM 34 C LIG 1 -3.804 -1.046 2.819 0.00 0.00 +0.096 C BRANCH 34 42 ATOM 35 C LIG 1 -6.636 -1.617 -3.315 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -5.996 -0.631 -2.333 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -6.484 -0.820 -0.906 0.00 0.00 -0.064 C ATOM 38 C LIG 1 -7.908 -0.359 -0.577 0.00 0.00 -0.007 C ATOM 39 C LIG 1 -7.952 0.151 0.888 0.00 0.00 +0.056 C ATOM 40 C LIG 1 -7.374 -0.868 1.871 0.00 0.00 +0.185 C ATOM 41 C LIG 1 -5.963 -1.311 1.516 0.00 0.00 +0.067 C ATOM 42 C LIG 1 -5.087 -0.365 2.337 0.00 0.00 +0.122 C ATOM 43 C LIG 1 -5.994 -0.011 3.482 0.00 0.00 +0.312 C ATOM 44 O LIG 1 -5.640 0.485 4.542 0.00 0.00 -0.250 OA ATOM 45 O LIG 1 -7.291 -0.287 3.175 0.00 0.00 -0.460 OA ATOM 46 C LIG 1 -8.901 -1.534 -0.724 0.00 0.00 +0.016 C ATOM 47 C LIG 1 -8.354 0.789 -1.522 0.00 0.00 +0.011 C ATOM 48 C LIG 1 -7.178 1.646 -1.984 0.00 0.00 +0.001 C ATOM 49 C LIG 1 -5.636 -1.252 0.048 0.00 0.00 -0.019 C ATOM 50 C LIG 1 -6.169 0.830 -2.798 0.00 0.00 +0.007 C ENDBRANCH 34 42 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 7