REMARK Name = BDB015283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.971 0.726 1.777 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.416 0.075 2.881 0.00 0.00 +0.014 A ATOM 3 C LIG 1 0.925 -0.323 2.845 0.00 0.00 +0.014 A ATOM 4 C LIG 1 1.694 -0.061 1.704 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.156 0.666 0.632 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.179 1.058 0.670 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -3.012 0.484 0.591 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -2.411 -0.096 0.016 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -2.433 1.000 1.734 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -2.969 1.593 2.656 0.00 0.00 -0.270 OA BRANCH 7 18 ATOM 11 C LIG 1 -9.849 3.341 0.665 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -8.955 2.374 0.211 0.00 0.00 -0.284 N ATOM 13 C LIG 1 -9.364 1.152 -0.519 0.00 0.00 +0.167 C ATOM 14 C LIG 1 -8.295 0.791 -1.554 0.00 0.00 +0.067 C ATOM 15 C LIG 1 -6.923 0.718 -0.942 0.00 0.00 -0.040 A ATOM 16 C LIG 1 -6.622 1.447 0.222 0.00 0.00 -0.025 A ATOM 17 C LIG 1 -5.325 1.364 0.765 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -4.338 0.597 0.143 0.00 0.00 +0.034 A ATOM 19 C LIG 1 -4.653 -0.101 -1.030 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -5.932 -0.041 -1.569 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -7.667 2.296 0.917 0.00 0.00 +0.144 C ATOM 22 O LIG 1 -9.573 4.051 1.639 0.00 0.00 -0.274 OA BRANCH 13 23 ATOM 23 C LIG 1 -9.675 -0.011 0.473 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -9.887 -1.248 -0.100 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -10.066 -1.319 -1.092 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -9.760 0.159 1.688 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -10.008 -2.450 0.708 0.00 0.00 +0.103 C ATOM 28 C LIG 1 -8.657 -2.853 1.310 0.00 0.00 +0.033 C BRANCH 27 29 ATOM 29 C LIG 1 -10.620 -3.587 -0.076 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -9.988 -4.156 -1.189 0.00 0.00 +0.128 A ATOM 31 F LIG 1 -8.846 -3.634 -1.654 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -10.529 -5.260 -1.849 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -11.730 -5.810 -1.406 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -12.398 -5.238 -0.322 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -11.840 -4.138 0.341 0.00 0.00 +0.008 A ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 13 23 BRANCH 11 36 ATOM 36 C LIG 1 -11.233 3.499 -0.035 0.00 0.00 +0.164 C BRANCH 36 38 ATOM 37 C LIG 1 -12.708 1.582 0.547 0.00 0.00 +0.230 C ATOM 38 N LIG 1 -12.217 2.836 0.833 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -12.175 3.123 1.802 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 -12.538 1.074 -0.565 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -13.550 0.895 1.668 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -13.031 1.193 3.080 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 43 C LIG 1 -14.673 -1.257 2.000 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -13.541 -0.561 1.415 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 -12.659 -0.948 1.740 0.00 0.00 +0.122 HD ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 36 38 BRANCH 36 46 ATOM 46 C LIG 1 -11.626 4.986 -0.325 0.00 0.00 -0.011 C ATOM 47 C LIG 1 -10.489 5.689 -1.091 0.00 0.00 +0.013 C ATOM 48 C LIG 1 -11.957 5.810 0.935 0.00 0.00 +0.013 C ATOM 49 C LIG 1 -12.883 4.990 -1.233 0.00 0.00 +0.013 C ENDBRANCH 36 46 ENDBRANCH 11 36 ENDBRANCH 7 18 ENDBRANCH 1 9 BRANCH 4 50 ATOM 50 C LIG 1 3.084 -0.582 1.581 0.00 0.00 +0.248 C ATOM 51 N LIG 1 3.287 -1.267 0.399 0.00 0.00 -0.281 N ATOM 52 H LIG 1 2.459 -1.501 -0.140 0.00 0.00 +0.155 HD ATOM 53 O LIG 1 3.875 -0.406 2.493 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 4.499 -1.671 -0.181 0.00 0.00 +0.034 A ATOM 55 C LIG 1 5.753 -1.304 0.304 0.00 0.00 +0.028 A ATOM 56 C LIG 1 6.926 -1.653 -0.398 0.00 0.00 -0.025 A ATOM 57 C LIG 1 8.259 -1.188 0.129 0.00 0.00 +0.144 C ATOM 58 N LIG 1 9.416 -1.479 -0.723 0.00 0.00 -0.284 N ATOM 59 C LIG 1 9.147 -1.679 -2.166 0.00 0.00 +0.167 C ATOM 60 C LIG 1 8.055 -2.735 -2.372 0.00 0.00 +0.067 C ATOM 61 C LIG 1 10.726 -1.193 -0.332 0.00 0.00 +0.237 C ATOM 62 O LIG 1 11.621 -1.154 -1.182 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 6.819 -2.391 -1.587 0.00 0.00 -0.040 A ATOM 64 C LIG 1 5.565 -2.793 -2.052 0.00 0.00 +0.006 A ATOM 65 C LIG 1 4.415 -2.424 -1.359 0.00 0.00 +0.023 A BRANCH 59 66 ATOM 66 C LIG 1 8.818 -0.344 -2.886 0.00 0.00 +0.234 C ATOM 67 N LIG 1 9.709 0.679 -2.627 0.00 0.00 -0.307 N ATOM 68 H LIG 1 10.626 0.410 -2.279 0.00 0.00 +0.149 HD ATOM 69 O LIG 1 7.893 -0.223 -3.685 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 C LIG 1 9.608 1.964 -3.303 0.00 0.00 +0.103 C ATOM 71 C LIG 1 10.145 1.879 -4.734 0.00 0.00 +0.033 C BRANCH 70 72 ATOM 72 C LIG 1 10.245 3.032 -2.442 0.00 0.00 +0.008 A ATOM 73 C LIG 1 11.624 3.275 -2.426 0.00 0.00 +0.128 A ATOM 74 F LIG 1 12.450 2.538 -3.183 0.00 0.00 -0.205 F ATOM 75 C LIG 1 12.188 4.253 -1.609 0.00 0.00 +0.039 A ATOM 76 C LIG 1 11.372 5.010 -0.772 0.00 0.00 +0.003 A ATOM 77 C LIG 1 9.998 4.779 -0.752 0.00 0.00 +0.000 A ATOM 78 C LIG 1 9.442 3.792 -1.574 0.00 0.00 +0.008 A ENDBRANCH 70 72 ENDBRANCH 67 70 ENDBRANCH 59 66 BRANCH 61 79 ATOM 79 C LIG 1 11.024 -0.902 1.172 0.00 0.00 +0.164 C BRANCH 79 80 ATOM 80 N LIG 1 10.765 -2.049 2.058 0.00 0.00 -0.302 N ATOM 81 H LIG 1 10.449 -1.796 2.985 0.00 0.00 +0.150 HD ATOM 82 C LIG 1 11.361 -3.274 2.149 0.00 0.00 +0.230 C ATOM 83 O LIG 1 11.317 -3.815 3.258 0.00 0.00 -0.274 OA BRANCH 82 84 ATOM 84 C LIG 1 11.961 -3.961 0.899 0.00 0.00 +0.137 C ATOM 85 C LIG 1 10.823 -4.617 0.113 0.00 0.00 +0.034 C BRANCH 84 86 ATOM 86 N LIG 1 12.922 -5.031 1.248 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 13.161 -5.560 0.410 0.00 0.00 +0.122 HD ATOM 88 C LIG 1 14.136 -4.535 1.881 0.00 0.00 +0.101 C ENDBRANCH 84 86 ENDBRANCH 82 84 ENDBRANCH 79 80 BRANCH 79 89 ATOM 89 C LIG 1 12.347 -0.111 1.485 0.00 0.00 -0.011 C ATOM 90 C LIG 1 13.641 -0.866 1.145 0.00 0.00 +0.013 C ATOM 91 C LIG 1 12.348 1.228 0.714 0.00 0.00 +0.013 C ATOM 92 C LIG 1 12.398 0.235 2.994 0.00 0.00 +0.013 C ENDBRANCH 79 89 ENDBRANCH 61 79 ENDBRANCH 51 54 ENDBRANCH 4 50 TORSDOF 20