REMARK Name = BDB050548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.164 0.577 -1.056 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.038 1.207 -1.261 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.345 1.425 -2.205 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.510 0.135 0.041 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.075 1.288 -0.228 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.382 0.846 -0.919 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.358 0.388 -0.071 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -4.150 0.313 0.928 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.510 0.891 -2.144 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.575 -0.248 -0.544 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -5.662 -1.649 0.057 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -6.458 -1.961 1.171 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.474 -3.254 1.699 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -5.687 -4.253 1.132 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -4.883 -3.962 0.034 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.868 -2.671 -0.498 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -6.807 0.628 -0.341 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -6.944 1.501 0.752 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -8.099 2.270 0.914 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -9.137 2.175 -0.010 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -9.024 1.309 -1.095 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.870 0.540 -1.258 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.118 2.713 0.332 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -3.066 2.991 1.501 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -2.598 2.536 2.889 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -2.466 1.034 3.133 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -3.675 0.305 2.746 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -4.432 0.586 3.374 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -3.528 -0.689 2.954 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 1.046 0.429 -2.317 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 0.414 -0.543 -3.325 0.00 0.00 +0.018 C ATOM 32 C LIG 1 0.161 -1.967 -2.812 0.00 0.00 +0.006 C ATOM 33 C LIG 1 0.184 -2.863 -4.054 0.00 0.00 +0.000 C ATOM 34 C LIG 1 0.574 -1.967 -5.225 0.00 0.00 +0.000 C ATOM 35 C LIG 1 1.254 -0.769 -4.582 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 37 ATOM 36 C LIG 1 3.349 0.931 -1.588 0.00 0.00 +0.234 C ATOM 37 N LIG 1 2.369 -0.002 -1.866 0.00 0.00 -0.302 N ATOM 38 H LIG 1 2.370 -0.839 -1.295 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 3.269 2.112 -1.923 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 4.536 0.386 -0.778 0.00 0.00 +0.165 C BRANCH 40 42 ATOM 41 C LIG 1 6.960 0.788 -1.139 0.00 0.00 +0.213 C ATOM 42 N LIG 1 5.676 1.264 -1.026 0.00 0.00 -0.304 N ATOM 43 H LIG 1 5.483 2.252 -1.153 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 7.237 -0.406 -1.093 0.00 0.00 -0.276 OA BRANCH 41 46 ATOM 45 C LIG 1 9.401 1.351 -1.401 0.00 0.00 +0.013 C ATOM 46 C LIG 1 7.984 1.888 -1.331 0.00 0.00 +0.092 C ENDBRANCH 41 46 ENDBRANCH 40 42 BRANCH 40 47 ATOM 47 C LIG 1 4.132 0.349 0.703 0.00 0.00 +0.094 C BRANCH 47 48 ATOM 48 C LIG 1 5.194 -0.234 1.583 0.00 0.00 +0.082 A ATOM 49 S LIG 1 5.393 -1.936 1.696 0.00 0.00 -0.072 S ATOM 50 C LIG 1 6.715 -1.710 2.775 0.00 0.00 +0.039 A ATOM 51 C LIG 1 6.891 -0.341 2.997 0.00 0.00 +0.081 A ATOM 52 C LIG 1 7.919 0.084 3.859 0.00 0.00 +0.067 A ATOM 53 C LIG 1 8.732 -0.872 4.462 0.00 0.00 +0.125 A ATOM 54 C LIG 1 8.552 -2.230 4.235 0.00 0.00 +0.039 A ATOM 55 F LIG 1 9.712 -0.472 5.284 0.00 0.00 -0.205 F ATOM 56 C LIG 1 7.536 -2.675 3.385 0.00 0.00 +0.020 A ATOM 57 N LIG 1 6.005 0.486 2.327 0.00 0.00 -0.244 NA ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 36 40 ENDBRANCH 30 37 ENDBRANCH 1 30 TORSDOF 18