REMARK Name = BDB044663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.694 -0.844 -1.075 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.788 -1.821 -0.644 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.555 -1.730 -1.017 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.011 -0.657 -1.800 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.088 0.303 -2.239 0.00 0.00 +0.006 A ATOM 6 C LIG 1 1.259 0.207 -1.887 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 3.331 -1.184 0.668 0.00 0.00 -0.307 N ATOM 8 H LIG 1 2.527 -1.247 1.285 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 3.116 -0.889 -0.664 0.00 0.00 +0.244 C ATOM 10 O LIG 1 4.005 -0.604 -1.454 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 7.828 0.698 1.293 0.00 0.00 +0.237 C ATOM 12 N LIG 1 6.785 -0.132 0.942 0.00 0.00 -0.287 N ATOM 13 C LIG 1 6.999 -1.579 0.918 0.00 0.00 +0.164 C ATOM 14 C LIG 1 5.609 -2.194 0.755 0.00 0.00 +0.055 C ATOM 15 C LIG 1 4.649 -1.132 1.286 0.00 0.00 +0.093 C ATOM 16 C LIG 1 5.385 0.205 1.110 0.00 0.00 +0.131 C ATOM 17 O LIG 1 8.932 0.241 1.614 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 7.919 -1.991 -0.248 0.00 0.00 +0.234 C ATOM 19 N LIG 1 7.552 -1.476 -1.478 0.00 0.00 -0.307 N ATOM 20 H LIG 1 6.614 -1.100 -1.558 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 8.847 -2.781 -0.092 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 8.241 -1.816 -2.714 0.00 0.00 +0.103 C ATOM 23 C LIG 1 7.652 -3.073 -3.336 0.00 0.00 -0.024 A ATOM 24 C LIG 1 6.778 -3.018 -4.441 0.00 0.00 -0.042 A ATOM 25 C LIG 1 6.281 -4.213 -4.994 0.00 0.00 +0.004 A ATOM 26 C LIG 1 6.633 -5.450 -4.458 0.00 0.00 +0.000 A ATOM 27 C LIG 1 7.483 -5.511 -3.355 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.431 -1.717 -5.119 0.00 0.00 +0.035 C ATOM 29 C LIG 1 6.791 -0.482 -4.302 0.00 0.00 +0.007 C ATOM 30 C LIG 1 7.982 -4.334 -2.797 0.00 0.00 +0.006 A ATOM 31 C LIG 1 8.186 -0.630 -3.686 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 7.622 2.235 1.233 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 7.920 3.099 3.536 0.00 0.00 +0.230 C ATOM 34 N LIG 1 8.472 2.737 2.323 0.00 0.00 -0.302 N ATOM 35 H LIG 1 9.403 2.328 2.349 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 6.721 3.349 3.678 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 8.940 3.215 4.693 0.00 0.00 +0.137 C ATOM 38 C LIG 1 9.468 1.829 5.077 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 8.912 5.080 6.250 0.00 0.00 +0.101 C ATOM 40 N LIG 1 8.280 3.816 5.877 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 7.295 4.000 5.635 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 8.012 2.856 -0.146 0.00 0.00 -0.011 C ATOM 43 C LIG 1 9.414 2.428 -0.620 0.00 0.00 +0.013 C ATOM 44 C LIG 1 6.998 2.441 -1.225 0.00 0.00 +0.013 C ATOM 45 C LIG 1 7.979 4.399 -0.046 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 -2.469 -0.547 -2.204 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 -3.390 -0.556 -1.053 0.00 0.00 -0.286 N ATOM 48 C LIG 1 -4.087 -1.744 -0.838 0.00 0.00 +0.237 C ATOM 49 O LIG 1 -3.794 -2.749 -1.506 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 -5.095 -1.933 0.333 0.00 0.00 +0.167 C ATOM 51 N LIG 1 -6.327 -1.123 0.466 0.00 0.00 -0.284 N ATOM 52 C LIG 1 -7.207 -1.206 -0.638 0.00 0.00 +0.237 C ATOM 53 O LIG 1 -6.750 -1.521 -1.739 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 -6.825 -1.161 1.840 0.00 0.00 +0.144 C ATOM 55 C LIG 1 -7.061 -2.586 2.296 0.00 0.00 -0.027 A ATOM 56 C LIG 1 -6.404 -3.667 1.665 0.00 0.00 -0.040 A ATOM 57 C LIG 1 -6.635 -4.977 2.112 0.00 0.00 +0.004 A ATOM 58 C LIG 1 -7.487 -5.212 3.194 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -8.111 -4.142 3.837 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -7.898 -2.835 3.394 0.00 0.00 +0.005 A ATOM 61 C LIG 1 -5.483 -3.433 0.479 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 -8.761 -1.052 -0.412 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 -9.162 0.211 0.206 0.00 0.00 -0.302 N ATOM 64 H LIG 1 -9.409 0.215 1.191 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 -9.136 1.464 -0.361 0.00 0.00 +0.230 C ATOM 66 O LIG 1 -8.838 1.693 -1.523 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 -9.592 2.558 0.633 0.00 0.00 +0.137 C ATOM 68 C LIG 1 -9.364 3.969 0.110 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 -9.023 2.299 1.986 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 -9.481 2.928 2.647 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 -7.582 2.542 2.047 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 -9.693 -1.565 -1.569 0.00 0.00 -0.011 C ATOM 73 C LIG 1 -9.434 -3.075 -1.808 0.00 0.00 +0.013 C ATOM 74 C LIG 1 -9.533 -0.831 -2.909 0.00 0.00 +0.013 C ATOM 75 C LIG 1 -11.174 -1.437 -1.141 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 -3.463 0.738 -0.315 0.00 0.00 +0.132 C BRANCH 76 77 ATOM 77 C LIG 1 -4.437 1.757 -0.909 0.00 0.00 -0.025 A ATOM 78 C LIG 1 -4.411 3.089 -0.458 0.00 0.00 +0.005 A ATOM 79 C LIG 1 -5.226 4.072 -1.032 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -6.064 3.745 -2.091 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -6.091 2.439 -2.572 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -5.293 1.457 -1.979 0.00 0.00 +0.005 A ENDBRANCH 76 77 BRANCH 76 83 ATOM 83 C LIG 1 -3.478 0.626 1.232 0.00 0.00 +0.186 C BRANCH 83 84 ATOM 84 O LIG 1 -2.769 1.713 1.846 0.00 0.00 -0.381 OA ATOM 85 C LIG 1 -2.731 1.587 3.265 0.00 0.00 +0.194 C ENDBRANCH 83 84 ENDBRANCH 76 83 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 21