REMARK Name = BDB006028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.314 0.378 1.407 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -0.643 1.601 1.515 0.00 0.00 +0.025 A ATOM 3 C LIG 1 0.746 1.645 1.677 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.492 0.467 1.748 0.00 0.00 +0.035 A ATOM 5 C LIG 1 0.827 -0.753 1.644 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.566 -0.797 1.480 0.00 0.00 +0.025 A ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 -5.724 1.841 0.248 0.00 0.00 +0.176 C ATOM 8 C LIG 1 -7.055 1.558 -0.479 0.00 0.00 +0.238 C ATOM 9 O LIG 1 -8.005 2.343 -0.365 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 -7.160 0.427 -1.259 0.00 0.00 -0.285 N ATOM 11 C LIG 1 -6.079 -0.462 -1.675 0.00 0.00 +0.078 C ATOM 12 C LIG 1 -6.479 -0.815 -3.111 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -8.004 -0.871 -3.068 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -5.950 -1.717 -0.802 0.00 0.00 +0.041 C ATOM 15 C LIG 1 -5.842 -1.460 0.702 0.00 0.00 +0.111 C ATOM 16 N LIG 1 -4.917 -0.387 1.065 0.00 0.00 -0.283 N ATOM 17 C LIG 1 -3.549 -0.645 0.972 0.00 0.00 +0.307 C ATOM 18 N LIG 1 -2.720 0.419 1.261 0.00 0.00 -0.269 N ATOM 19 H LIG 1 -3.115 1.354 1.242 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 -3.155 -1.760 0.637 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 -8.386 0.176 -2.016 0.00 0.00 +0.162 C ATOM 22 C LIG 1 -5.527 0.894 1.441 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 -4.634 3.918 1.046 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -5.769 3.242 0.681 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -6.667 3.712 0.599 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -3.557 3.324 1.154 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -4.811 5.419 1.402 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -5.605 6.168 0.332 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -3.442 7.114 2.494 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -3.467 6.028 1.524 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -2.816 5.295 1.825 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 -9.506 -0.377 -1.115 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -10.776 -0.170 -1.629 0.00 0.00 -0.310 N ATOM 34 H LIG 1 -10.899 0.514 -2.364 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -9.289 -1.019 -0.088 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -11.942 -0.648 -0.952 0.00 0.00 +0.081 C ATOM 37 C LIG 1 -12.562 -1.970 -1.357 0.00 0.00 +0.041 C ATOM 38 C LIG 1 -13.275 -0.670 -1.636 0.00 0.00 +0.033 C BRANCH 37 39 ATOM 39 C LIG 1 -13.076 -2.915 -0.298 0.00 0.00 -0.042 A ATOM 40 C LIG 1 -12.243 -3.357 0.747 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -12.706 -4.248 1.719 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -14.011 -4.714 1.650 0.00 0.00 +0.123 A ATOM 43 F LIG 1 -14.458 -5.571 2.577 0.00 0.00 -0.205 F ATOM 44 C LIG 1 -14.859 -4.307 0.629 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -14.390 -3.415 -0.339 0.00 0.00 +0.007 A ENDBRANCH 37 39 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 4 46 ATOM 46 N LIG 1 2.891 0.589 1.877 0.00 0.00 -0.269 N ATOM 47 H LIG 1 3.247 1.527 1.951 0.00 0.00 +0.156 HD ATOM 48 C LIG 1 3.788 -0.412 2.168 0.00 0.00 +0.307 C ATOM 49 N LIG 1 5.122 -0.083 1.914 0.00 0.00 -0.283 N ATOM 50 C LIG 1 6.128 -1.121 2.186 0.00 0.00 +0.141 C ATOM 51 C LIG 1 6.236 -2.209 1.105 0.00 0.00 +0.176 C ATOM 52 C LIG 1 7.157 -1.749 -0.050 0.00 0.00 +0.238 C ATOM 53 O LIG 1 8.310 -2.189 -0.155 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 6.684 -0.816 -0.947 0.00 0.00 -0.285 N ATOM 55 C LIG 1 5.324 -0.308 -1.058 0.00 0.00 +0.078 C ATOM 56 C LIG 1 5.146 -0.165 -2.571 0.00 0.00 +0.025 C ATOM 57 C LIG 1 6.527 0.257 -3.063 0.00 0.00 +0.034 C ATOM 58 C LIG 1 5.137 1.039 -0.344 0.00 0.00 +0.041 C ATOM 59 C LIG 1 7.495 -0.446 -2.105 0.00 0.00 +0.162 C ATOM 60 C LIG 1 5.568 1.065 1.124 0.00 0.00 +0.111 C ATOM 61 O LIG 1 3.482 -1.524 2.594 0.00 0.00 -0.252 OA BRANCH 51 62 ATOM 62 N LIG 1 6.851 -3.425 1.661 0.00 0.00 -0.301 N ATOM 63 H LIG 1 7.821 -3.327 1.943 0.00 0.00 +0.150 HD ATOM 64 C LIG 1 6.502 -4.666 1.163 0.00 0.00 +0.230 C ATOM 65 O LIG 1 5.594 -4.841 0.351 0.00 0.00 -0.274 OA BRANCH 64 66 ATOM 66 C LIG 1 7.367 -5.823 1.708 0.00 0.00 +0.137 C ATOM 67 C LIG 1 8.537 -6.052 0.755 0.00 0.00 +0.034 C BRANCH 66 68 ATOM 68 N LIG 1 6.569 -7.063 1.808 0.00 0.00 -0.309 NA ATOM 69 H LIG 1 6.022 -7.138 0.944 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 5.633 -7.001 2.927 0.00 0.00 +0.101 C ENDBRANCH 66 68 ENDBRANCH 64 66 ENDBRANCH 51 62 BRANCH 59 71 ATOM 71 C LIG 1 8.639 0.512 -1.723 0.00 0.00 +0.234 C ATOM 72 N LIG 1 9.607 0.623 -2.709 0.00 0.00 -0.310 N ATOM 73 H LIG 1 9.608 -0.059 -3.458 0.00 0.00 +0.149 HD ATOM 74 O LIG 1 8.645 1.171 -0.683 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 10.796 1.397 -2.524 0.00 0.00 +0.081 C ATOM 76 C LIG 1 10.745 2.901 -2.323 0.00 0.00 +0.041 C ATOM 77 C LIG 1 11.266 2.317 -3.611 0.00 0.00 +0.033 C BRANCH 76 78 ATOM 78 C LIG 1 11.672 3.524 -1.305 0.00 0.00 -0.042 A ATOM 79 C LIG 1 11.555 3.205 0.062 0.00 0.00 +0.007 A ATOM 80 C LIG 1 12.403 3.770 1.016 0.00 0.00 +0.038 A ATOM 81 C LIG 1 13.378 4.669 0.614 0.00 0.00 +0.123 A ATOM 82 F LIG 1 14.199 5.207 1.526 0.00 0.00 -0.205 F ATOM 83 C LIG 1 13.517 5.019 -0.723 0.00 0.00 +0.038 A ATOM 84 C LIG 1 12.662 4.452 -1.673 0.00 0.00 +0.007 A ENDBRANCH 76 78 ENDBRANCH 72 75 ENDBRANCH 59 71 ENDBRANCH 4 46 TORSDOF 14