REMARK Name = BDB062022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.413 -1.750 -1.480 0.00 0.00 +0.217 C ATOM 2 N LIG 1 1.758 -2.238 -0.227 0.00 0.00 -0.298 N ATOM 3 C LIG 1 3.021 -2.961 -0.049 0.00 0.00 +0.126 C ATOM 4 C LIG 1 3.822 -2.376 1.126 0.00 0.00 +0.127 C ATOM 5 N LIG 1 2.988 -2.086 2.306 0.00 0.00 -0.294 N ATOM 6 C LIG 1 3.397 -1.305 3.380 0.00 0.00 +0.249 C ATOM 7 O LIG 1 2.668 -0.963 4.305 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.613 -2.582 2.258 0.00 0.00 +0.127 C ATOM 9 C LIG 1 0.912 -2.115 0.972 0.00 0.00 +0.126 C ATOM 10 O LIG 1 2.163 -1.864 -2.450 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 4.772 -0.790 3.361 0.00 0.00 +0.072 A ATOM 12 C LIG 1 5.825 -1.586 3.792 0.00 0.00 +0.135 A ATOM 13 F LIG 1 5.610 -2.829 4.245 0.00 0.00 -0.205 F ATOM 14 C LIG 1 7.128 -1.105 3.731 0.00 0.00 +0.039 A ATOM 15 C LIG 1 7.373 0.173 3.219 0.00 0.00 +0.007 A ATOM 16 C LIG 1 6.314 0.982 2.767 0.00 0.00 -0.041 A ATOM 17 C LIG 1 5.002 0.501 2.876 0.00 0.00 +0.020 A BRANCH 16 18 ATOM 18 C LIG 1 6.581 2.347 2.173 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 7.568 2.303 1.013 0.00 0.00 +0.074 A ATOM 20 C LIG 1 7.149 1.764 -0.309 0.00 0.00 +0.011 A ATOM 21 C LIG 1 8.130 1.670 -1.295 0.00 0.00 +0.050 A ATOM 22 C LIG 1 7.827 1.144 -2.557 0.00 0.00 +0.014 A ATOM 23 C LIG 1 6.532 0.710 -2.833 0.00 0.00 +0.001 A ATOM 24 C LIG 1 5.542 0.812 -1.857 0.00 0.00 +0.001 A ATOM 25 C LIG 1 9.493 2.142 -1.001 0.00 0.00 +0.272 A ATOM 26 O LIG 1 10.388 2.079 -1.837 0.00 0.00 -0.266 OA ATOM 27 N LIG 1 9.695 2.660 0.254 0.00 0.00 -0.242 N ATOM 28 H LIG 1 10.630 2.990 0.476 0.00 0.00 +0.192 HD ATOM 29 C LIG 1 5.845 1.343 -0.599 0.00 0.00 +0.010 A ATOM 30 N LIG 1 8.775 2.725 1.253 0.00 0.00 -0.175 NA ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 6 11 BRANCH 1 31 ATOM 31 C LIG 1 0.094 -0.997 -1.576 0.00 0.00 +0.111 C BRANCH 31 32 ATOM 32 C LIG 1 -0.364 -0.854 -3.029 0.00 0.00 +0.093 C BRANCH 32 33 ATOM 33 N LIG 1 -1.612 -0.115 -3.266 0.00 0.00 -0.304 NA ATOM 34 C LIG 1 -1.609 1.256 -2.783 0.00 0.00 +0.104 C BRANCH 33 35 ATOM 35 C LIG 1 -2.857 -0.859 -3.040 0.00 0.00 +0.099 C BRANCH 35 43 ATOM 36 C LIG 1 -7.976 2.941 -1.190 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -6.776 2.459 -0.375 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -6.419 0.993 -0.600 0.00 0.00 -0.064 C ATOM 39 C LIG 1 -7.243 -0.088 0.148 0.00 0.00 -0.007 C ATOM 40 C LIG 1 -6.607 -1.523 0.061 0.00 0.00 +0.056 C ATOM 41 C LIG 1 -5.109 -1.443 -0.155 0.00 0.00 +0.185 C ATOM 42 C LIG 1 -4.839 -0.716 -1.454 0.00 0.00 +0.067 C ATOM 43 C LIG 1 -3.349 -0.999 -1.594 0.00 0.00 +0.122 C ATOM 44 C LIG 1 -3.344 -2.441 -1.108 0.00 0.00 +0.312 C ATOM 45 O LIG 1 -2.474 -3.270 -1.318 0.00 0.00 -0.250 OA ATOM 46 O LIG 1 -4.459 -2.689 -0.339 0.00 0.00 -0.460 OA ATOM 47 C LIG 1 -8.663 -0.226 -0.443 0.00 0.00 +0.016 C ATOM 48 C LIG 1 -7.331 0.320 1.642 0.00 0.00 +0.011 C ATOM 49 C LIG 1 -7.806 1.758 1.863 0.00 0.00 +0.001 C ATOM 50 C LIG 1 -5.330 0.690 -1.342 0.00 0.00 -0.019 C ATOM 51 C LIG 1 -6.923 2.759 1.124 0.00 0.00 +0.007 C ENDBRANCH 35 43 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 8