REMARK Name = BDB006007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.588 -2.150 -0.618 0.00 0.00 -0.031 C ATOM 2 C LIG 1 0.739 -2.280 -0.456 0.00 0.00 -0.031 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 1.686 -2.692 -1.552 0.00 0.00 +0.028 C BRANCH 3 4 ATOM 4 C LIG 1 2.683 -1.594 -1.932 0.00 0.00 +0.028 C BRANCH 4 5 ATOM 5 C LIG 1 3.613 -1.211 -0.786 0.00 0.00 +0.185 C BRANCH 5 6 ATOM 6 S LIG 1 4.829 -0.003 -1.319 0.00 0.00 +0.032 S ATOM 7 O LIG 1 4.132 1.204 -1.711 0.00 0.00 -0.158 OA ATOM 8 O LIG 1 5.770 -0.644 -2.209 0.00 0.00 -0.158 OA BRANCH 6 9 ATOM 9 N LIG 1 5.643 0.329 0.129 0.00 0.00 -0.179 NA ATOM 10 C LIG 1 6.583 -0.692 0.648 0.00 0.00 +0.140 C ATOM 11 C LIG 1 8.043 -0.357 0.311 0.00 0.00 +0.175 C ATOM 12 C LIG 1 8.529 0.980 0.922 0.00 0.00 +0.238 C ATOM 13 O LIG 1 9.428 1.017 1.770 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 7.964 2.137 0.379 0.00 0.00 -0.285 N ATOM 15 C LIG 1 6.937 2.786 1.214 0.00 0.00 +0.078 C ATOM 16 C LIG 1 7.743 3.713 2.141 0.00 0.00 +0.025 C ATOM 17 C LIG 1 9.021 4.044 1.364 0.00 0.00 +0.034 C ATOM 18 C LIG 1 5.973 1.904 2.015 0.00 0.00 +0.039 C ATOM 19 C LIG 1 8.892 3.242 0.069 0.00 0.00 +0.162 C ATOM 20 C LIG 1 4.968 1.156 1.142 0.00 0.00 +0.111 C BRANCH 19 21 ATOM 21 C LIG 1 10.229 2.996 -0.659 0.00 0.00 +0.234 C ATOM 22 N LIG 1 11.102 2.142 -0.040 0.00 0.00 -0.303 N ATOM 23 H LIG 1 10.831 1.725 0.846 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 10.509 3.599 -1.695 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 12.415 1.824 -0.571 0.00 0.00 +0.134 C BRANCH 25 26 ATOM 26 C LIG 1 12.444 0.476 -1.300 0.00 0.00 -0.023 A ATOM 27 C LIG 1 11.305 -0.041 -1.940 0.00 0.00 +0.006 A ATOM 28 C LIG 1 11.355 -1.237 -2.661 0.00 0.00 +0.000 A ATOM 29 C LIG 1 12.553 -1.935 -2.776 0.00 0.00 +0.000 A ATOM 30 C LIG 1 13.703 -1.427 -2.180 0.00 0.00 +0.000 A ATOM 31 C LIG 1 13.649 -0.232 -1.459 0.00 0.00 +0.006 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 13.415 1.959 0.576 0.00 0.00 -0.023 A ATOM 33 C LIG 1 14.337 3.018 0.578 0.00 0.00 +0.006 A ATOM 34 C LIG 1 15.258 3.159 1.618 0.00 0.00 +0.000 A ATOM 35 C LIG 1 15.267 2.248 2.672 0.00 0.00 +0.000 A ATOM 36 C LIG 1 14.351 1.198 2.691 0.00 0.00 +0.000 A ATOM 37 C LIG 1 13.426 1.056 1.655 0.00 0.00 +0.006 A ENDBRANCH 25 32 ENDBRANCH 22 25 ENDBRANCH 19 21 BRANCH 11 38 ATOM 38 N LIG 1 8.962 -1.373 0.851 0.00 0.00 -0.302 N ATOM 39 H LIG 1 9.673 -1.029 1.491 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 9.026 -2.661 0.383 0.00 0.00 +0.230 C ATOM 41 O LIG 1 8.221 -3.092 -0.443 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 10.104 -3.562 1.053 0.00 0.00 +0.137 C ATOM 43 C LIG 1 11.491 -2.925 1.114 0.00 0.00 +0.034 C BRANCH 42 44 ATOM 44 N LIG 1 10.108 -4.905 0.421 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 9.125 -5.142 0.251 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 10.786 -4.943 -0.871 0.00 0.00 +0.101 C ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 11 38 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 BRANCH 1 47 ATOM 47 C LIG 1 -1.536 -1.775 0.486 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 -2.239 -0.429 0.272 0.00 0.00 +0.028 C BRANCH 48 49 ATOM 49 C LIG 1 -3.047 -0.269 -1.013 0.00 0.00 +0.185 C BRANCH 49 50 ATOM 50 S LIG 1 -4.441 -1.378 -1.180 0.00 0.00 +0.032 S ATOM 51 O LIG 1 -5.301 -0.880 -2.230 0.00 0.00 -0.158 OA ATOM 52 O LIG 1 -3.930 -2.732 -1.244 0.00 0.00 -0.158 OA BRANCH 50 62 ATOM 53 C LIG 1 -7.340 0.209 0.004 0.00 0.00 +0.175 C ATOM 54 C LIG 1 -8.387 -0.657 0.731 0.00 0.00 +0.238 C ATOM 55 O LIG 1 -9.073 -0.199 1.654 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -8.644 -1.917 0.238 0.00 0.00 -0.285 N ATOM 57 C LIG 1 -7.750 -2.802 -0.499 0.00 0.00 +0.078 C ATOM 58 C LIG 1 -8.648 -3.993 -0.890 0.00 0.00 +0.025 C ATOM 59 C LIG 1 -10.053 -3.427 -0.935 0.00 0.00 +0.034 C ATOM 60 C LIG 1 -6.567 -3.355 0.315 0.00 0.00 +0.039 C ATOM 61 C LIG 1 -5.669 -2.374 1.058 0.00 0.00 +0.111 C ATOM 62 N LIG 1 -5.259 -1.201 0.276 0.00 0.00 -0.179 NA ATOM 63 C LIG 1 -10.048 -2.309 0.113 0.00 0.00 +0.162 C ATOM 64 C LIG 1 -5.944 0.068 0.611 0.00 0.00 +0.140 C BRANCH 53 66 ATOM 65 C LIG 1 -7.367 2.630 -0.608 0.00 0.00 +0.230 C ATOM 66 N LIG 1 -7.854 1.583 0.140 0.00 0.00 -0.302 N ATOM 67 H LIG 1 -8.775 1.669 0.569 0.00 0.00 +0.150 HD ATOM 68 O LIG 1 -6.360 2.537 -1.309 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 C LIG 1 -8.217 3.919 -0.516 0.00 0.00 +0.137 C ATOM 70 C LIG 1 -9.345 3.810 -1.546 0.00 0.00 +0.034 C BRANCH 69 72 ATOM 71 C LIG 1 -8.009 6.354 -0.796 0.00 0.00 +0.101 C ATOM 72 N LIG 1 -7.322 5.077 -0.698 0.00 0.00 -0.309 NA ATOM 73 H LIG 1 -6.748 4.908 -1.529 0.00 0.00 +0.122 HD ENDBRANCH 69 72 ENDBRANCH 65 69 ENDBRANCH 53 66 BRANCH 63 74 ATOM 74 C LIG 1 -10.933 -1.173 -0.453 0.00 0.00 +0.234 C ATOM 75 N LIG 1 -12.236 -1.205 -0.016 0.00 0.00 -0.303 N ATOM 76 H LIG 1 -12.486 -1.792 0.768 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 -10.516 -0.352 -1.268 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 C LIG 1 -13.190 -0.181 -0.403 0.00 0.00 +0.134 C BRANCH 78 79 ATOM 79 C LIG 1 -13.095 1.090 0.444 0.00 0.00 -0.023 A ATOM 80 C LIG 1 -13.766 2.246 0.011 0.00 0.00 +0.006 A ATOM 81 C LIG 1 -13.706 3.431 0.746 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -12.971 3.482 1.925 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -12.296 2.352 2.370 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -12.358 1.164 1.638 0.00 0.00 +0.006 A ENDBRANCH 78 79 BRANCH 78 85 ATOM 85 C LIG 1 -14.574 -0.821 -0.427 0.00 0.00 -0.023 A ATOM 86 C LIG 1 -15.409 -0.862 0.703 0.00 0.00 +0.006 A ATOM 87 C LIG 1 -16.651 -1.498 0.645 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -17.071 -2.113 -0.534 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -16.252 -2.088 -1.662 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -15.010 -1.453 -1.607 0.00 0.00 +0.006 A ENDBRANCH 78 85 ENDBRANCH 75 78 ENDBRANCH 63 74 ENDBRANCH 50 62 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 24