REMARK Name = BDB041749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.369 0.769 -0.466 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.595 -0.027 -0.941 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.948 0.743 -0.973 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.922 0.168 -1.487 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.108 1.964 -0.293 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.002 2.470 0.393 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.866 3.615 1.182 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.845 3.434 2.076 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.101 2.483 1.506 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.759 1.886 0.414 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.383 1.322 -3.076 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.662 0.873 -1.955 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.609 1.387 -1.639 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.146 2.382 -2.471 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.436 2.851 -3.577 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.822 2.330 -3.871 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.755 0.792 -3.432 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 2.903 -1.674 -3.486 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.055 -0.483 -2.828 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.320 -0.509 -1.849 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.636 -1.765 -4.678 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 3.410 -4.036 -3.252 0.00 0.00 +0.019 C ATOM 23 C LIG 1 3.113 -2.882 -2.626 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 2.916 -2.799 -1.133 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 3.825 -1.863 -0.436 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 3.457 -1.774 0.995 0.00 0.00 +0.100 C ATOM 27 C LIG 1 4.419 -0.865 1.795 0.00 0.00 +0.100 C ATOM 28 N LIG 1 5.829 -1.283 1.662 0.00 0.00 -0.293 NA ATOM 29 C LIG 1 6.192 -1.357 0.234 0.00 0.00 +0.100 C ATOM 30 C LIG 1 5.237 -2.302 -0.537 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 6.683 -0.420 2.515 0.00 0.00 +0.108 C ATOM 32 C LIG 1 8.180 -0.740 2.373 0.00 0.00 +0.181 C ATOM 33 O LIG 1 8.373 0.406 1.493 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 7.077 0.930 1.896 0.00 0.00 +0.181 C ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 35 ATOM 35 C LIG 1 -3.439 4.908 1.042 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -3.930 5.348 -0.196 0.00 0.00 +0.028 A ATOM 37 C LIG 1 -4.429 6.647 -0.326 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.407 7.517 0.761 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.901 7.091 1.990 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -3.398 5.797 2.124 0.00 0.00 +0.028 A ENDBRANCH 7 35 BRANCH 2 41 ATOM 41 N LIG 1 -2.891 -1.242 -0.152 0.00 0.00 -0.299 N ATOM 42 H LIG 1 -3.880 -1.477 -0.127 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -1.984 -2.269 -0.015 0.00 0.00 +0.245 C ATOM 44 O LIG 1 -0.804 -2.182 -0.341 0.00 0.00 -0.270 OA BRANCH 43 45 ATOM 45 C LIG 1 -2.510 -3.554 0.537 0.00 0.00 +0.037 A ATOM 46 C LIG 1 -3.694 -3.630 1.285 0.00 0.00 +0.025 A ATOM 47 C LIG 1 -4.167 -4.868 1.761 0.00 0.00 +0.056 A ATOM 48 C LIG 1 -3.420 -6.027 1.502 0.00 0.00 +0.012 A ATOM 49 C LIG 1 -2.232 -5.956 0.773 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -1.778 -4.725 0.295 0.00 0.00 +0.013 A BRANCH 47 51 ATOM 51 C LIG 1 -5.443 -4.944 2.566 0.00 0.00 +0.417 C ATOM 52 F LIG 1 -6.143 -6.094 2.352 0.00 0.00 -0.166 F ATOM 53 F LIG 1 -6.305 -3.926 2.287 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -5.215 -4.883 3.906 0.00 0.00 -0.166 F ENDBRANCH 47 51 ENDBRANCH 43 45 ENDBRANCH 2 41 BRANCH 5 55 ATOM 55 C LIG 1 -5.490 2.399 -0.058 0.00 0.00 +0.112 C ATOM 56 C LIG 1 -6.104 1.709 1.155 0.00 0.00 +0.025 C ENDBRANCH 5 55 TORSDOF 12