REMARK Name = BDB044159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.639 -0.185 0.641 0.00 0.00 -0.310 N ATOM 2 H LIG 1 1.246 -0.019 1.431 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.841 0.563 -0.501 0.00 0.00 +0.213 C ATOM 4 O LIG 1 -0.011 0.713 -1.369 0.00 0.00 -0.276 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.214 1.208 -0.537 0.00 0.00 +0.097 C BRANCH 5 6 ATOM 6 C LIG 1 2.502 1.945 -1.842 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 2.773 1.010 -3.021 0.00 0.00 +0.104 C BRANCH 7 8 ATOM 8 N LIG 1 4.056 0.343 -2.904 0.00 0.00 -0.314 N ATOM 9 H LIG 1 4.904 0.911 -2.882 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 4.183 -0.999 -2.605 0.00 0.00 +0.234 C ATOM 11 O LIG 1 3.231 -1.716 -2.304 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C LIG 1 5.644 -1.489 -2.560 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 N LIG 1 6.113 -1.321 -1.186 0.00 0.00 -0.302 N ATOM 14 H LIG 1 5.907 -2.064 -0.527 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 6.585 -0.109 -0.726 0.00 0.00 +0.234 C ATOM 16 O LIG 1 6.630 0.890 -1.443 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 C LIG 1 6.918 -0.107 0.781 0.00 0.00 +0.162 C ATOM 18 N LIG 1 7.766 1.015 1.175 0.00 0.00 -0.290 N ATOM 19 C LIG 1 9.095 1.048 0.814 0.00 0.00 +0.216 C ATOM 20 O LIG 1 9.609 0.134 0.172 0.00 0.00 -0.276 OA ATOM 21 C LIG 1 7.060 1.927 2.053 0.00 0.00 +0.108 C ATOM 22 C LIG 1 6.006 1.043 2.696 0.00 0.00 +0.021 C ATOM 23 C LIG 1 5.619 0.091 1.571 0.00 0.00 +0.033 C BRANCH 19 24 ATOM 24 C LIG 1 9.879 2.275 1.245 0.00 0.00 +0.097 C BRANCH 24 25 ATOM 25 C LIG 1 11.347 2.245 0.817 0.00 0.00 +0.024 C BRANCH 25 26 ATOM 26 C LIG 1 12.174 1.256 1.643 0.00 0.00 +0.078 C BRANCH 26 27 ATOM 27 N LIG 1 13.578 1.286 1.243 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 13.641 1.005 0.263 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 13.928 2.243 1.281 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 15 17 ENDBRANCH 12 13 BRANCH 12 30 ATOM 30 C LIG 1 5.705 -2.958 -3.013 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 7.075 -3.605 -3.050 0.00 0.00 -0.045 A ATOM 32 C LIG 1 8.248 -2.887 -3.324 0.00 0.00 +0.004 A ATOM 33 C LIG 1 9.486 -3.533 -3.378 0.00 0.00 +0.000 A ATOM 34 C LIG 1 9.568 -4.908 -3.170 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.408 -5.640 -2.922 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.170 -4.994 -2.873 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 12 30 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 1 37 ATOM 37 C LIG 1 -0.643 -0.850 0.912 0.00 0.00 +0.102 C BRANCH 37 38 ATOM 38 C LIG 1 -0.358 -1.973 1.935 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -1.515 -2.926 2.281 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -2.003 -3.709 1.062 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -1.060 -3.905 3.371 0.00 0.00 +0.007 C ENDBRANCH 38 39 ENDBRANCH 37 38 BRANCH 37 42 ATOM 42 C LIG 1 -1.706 0.207 1.339 0.00 0.00 +0.143 C BRANCH 42 43 ATOM 43 O LIG 1 -1.658 0.403 2.758 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 -2.282 1.138 2.942 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -3.119 -0.170 0.886 0.00 0.00 +0.129 C BRANCH 45 48 ATOM 46 N LIG 1 -5.267 0.817 0.417 0.00 0.00 -0.304 N ATOM 47 H LIG 1 -5.455 -0.056 -0.071 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 -4.091 0.970 1.108 0.00 0.00 +0.216 C ATOM 49 O LIG 1 -3.867 1.903 1.873 0.00 0.00 -0.276 OA BRANCH 46 50 ATOM 50 C LIG 1 -6.419 1.688 0.616 0.00 0.00 +0.159 C BRANCH 50 53 ATOM 51 N LIG 1 -8.876 1.498 0.507 0.00 0.00 -0.301 N ATOM 52 H LIG 1 -8.892 2.467 0.803 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 -7.678 0.904 0.194 0.00 0.00 +0.234 C ATOM 54 O LIG 1 -7.598 -0.192 -0.361 0.00 0.00 -0.274 OA BRANCH 51 55 ATOM 55 C LIG 1 -10.157 0.903 0.110 0.00 0.00 +0.186 C BRANCH 55 56 ATOM 56 C LIG 1 -10.841 1.867 -0.857 0.00 0.00 +0.328 C ATOM 57 O LIG 1 -10.653 3.079 -0.867 0.00 0.00 -0.249 OA BRANCH 56 59 ATOM 58 C LIG 1 -12.370 2.030 -2.623 0.00 0.00 +0.280 C ATOM 59 O LIG 1 -11.703 1.199 -1.671 0.00 0.00 -0.467 OA ENDBRANCH 56 59 ENDBRANCH 55 56 BRANCH 55 60 ATOM 60 C LIG 1 -11.074 0.669 1.318 0.00 0.00 +0.069 C BRANCH 60 61 ATOM 61 C LIG 1 -10.497 -0.307 2.321 0.00 0.00 -0.045 A ATOM 62 C LIG 1 -10.336 -1.660 1.990 0.00 0.00 +0.004 A ATOM 63 C LIG 1 -9.780 -2.553 2.907 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -9.382 -2.104 4.164 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -9.543 -0.765 4.507 0.00 0.00 +0.000 A ATOM 66 C LIG 1 -10.099 0.131 3.592 0.00 0.00 +0.004 A ENDBRANCH 60 61 ENDBRANCH 55 60 ENDBRANCH 51 55 ENDBRANCH 50 53 BRANCH 50 67 ATOM 67 C LIG 1 -6.268 3.060 -0.068 0.00 0.00 +0.034 C BRANCH 67 68 ATOM 68 C LIG 1 -5.820 3.064 -1.548 0.00 0.00 -0.015 C ATOM 69 C LIG 1 -5.546 4.507 -1.991 0.00 0.00 +0.007 C ATOM 70 C LIG 1 -6.843 2.437 -2.494 0.00 0.00 +0.007 C ENDBRANCH 67 68 ENDBRANCH 50 67 ENDBRANCH 46 50 ENDBRANCH 45 48 ENDBRANCH 42 45 ENDBRANCH 37 42 ENDBRANCH 1 37 TORSDOF 29