REMARK Name = BDB050547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.221 -0.582 0.235 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.263 -1.179 -0.440 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.579 -2.078 -0.091 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.036 0.620 0.165 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.303 -0.364 -1.064 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -3.481 -0.257 -0.072 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -4.446 0.656 -0.432 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -4.196 1.376 -1.096 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.558 -0.973 0.926 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -5.564 0.966 0.446 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -6.877 1.143 -0.321 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -7.014 0.779 -1.672 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -8.236 0.923 -2.336 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -9.347 1.419 -1.658 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -9.240 1.761 -0.314 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -8.020 1.617 0.351 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -5.164 2.168 1.300 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -4.704 1.966 2.611 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -4.303 3.047 3.400 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.349 4.340 2.885 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.789 4.556 1.581 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.188 3.478 0.790 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.739 -0.939 -2.419 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -3.362 -2.338 -2.345 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -3.798 -2.820 -3.731 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -4.427 -4.210 -3.663 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -4.852 -4.634 -4.992 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -5.237 -5.576 -4.939 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -4.043 -4.693 -5.609 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 0.586 -1.525 1.145 0.00 0.00 +0.167 C BRANCH 30 32 ATOM 31 C LIG 1 3.046 -1.595 0.925 0.00 0.00 +0.234 C ATOM 32 N LIG 1 1.907 -0.915 1.299 0.00 0.00 -0.302 N ATOM 33 H LIG 1 1.903 0.098 1.218 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 3.008 -2.797 0.653 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 4.391 -0.826 1.020 0.00 0.00 +0.163 C BRANCH 35 37 ATOM 36 C LIG 1 5.344 -1.515 -1.175 0.00 0.00 +0.213 C ATOM 37 N LIG 1 5.375 -1.549 0.204 0.00 0.00 -0.304 N ATOM 38 H LIG 1 5.729 -2.405 0.613 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 4.599 -0.789 -1.823 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 6.338 -2.396 -3.319 0.00 0.00 +0.013 C ATOM 41 C LIG 1 6.338 -2.473 -1.802 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 4.317 0.688 0.751 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 5.649 1.394 0.885 0.00 0.00 -0.045 A ATOM 44 C LIG 1 6.203 1.644 2.150 0.00 0.00 +0.012 A ATOM 45 C LIG 1 7.445 2.288 2.286 0.00 0.00 -0.018 A ATOM 46 C LIG 1 8.147 2.689 1.128 0.00 0.00 -0.018 A ATOM 47 C LIG 1 9.388 3.332 1.264 0.00 0.00 +0.008 A ATOM 48 C LIG 1 9.930 3.576 2.527 0.00 0.00 +0.001 A ATOM 49 C LIG 1 9.239 3.182 3.668 0.00 0.00 +0.001 A ATOM 50 C LIG 1 7.588 2.438 -0.134 0.00 0.00 +0.009 A ATOM 51 C LIG 1 8.004 2.541 3.550 0.00 0.00 +0.008 A ATOM 52 C LIG 1 6.353 1.798 -0.254 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 53 ATOM 53 C LIG 1 -0.136 -1.657 2.480 0.00 0.00 +0.145 C BRANCH 53 54 ATOM 54 C LIG 1 0.371 -2.837 3.266 0.00 0.00 +0.392 C ATOM 55 F LIG 1 -0.327 -2.957 4.420 0.00 0.00 -0.171 F ATOM 56 F LIG 1 1.671 -2.713 3.597 0.00 0.00 -0.171 F ATOM 57 F LIG 1 0.209 -3.987 2.579 0.00 0.00 -0.171 F ENDBRANCH 53 54 ENDBRANCH 30 53 ENDBRANCH 1 30 TORSDOF 19