REMARK Name = BDB044533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.021 -1.353 -0.292 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.971 0.064 -0.781 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.933 -0.428 -1.668 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.935 -0.173 0.098 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.795 0.467 1.139 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.824 1.260 -0.732 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.637 1.377 -2.041 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.898 2.095 -3.197 0.00 0.00 -0.015 C ATOM 9 C LIG 1 -3.826 2.200 -4.412 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -1.593 1.419 -3.615 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -3.722 1.337 0.549 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O LIG 1 -2.957 1.912 1.628 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 -2.082 1.465 1.632 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -4.309 0.028 1.078 0.00 0.00 +0.129 C BRANCH 14 17 ATOM 15 N LIG 1 -6.135 -1.546 0.936 0.00 0.00 -0.304 N ATOM 16 H LIG 1 -6.044 -1.556 1.948 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -5.499 -0.488 0.304 0.00 0.00 +0.216 C ATOM 18 O LIG 1 -5.862 -0.055 -0.781 0.00 0.00 -0.276 OA BRANCH 15 19 ATOM 19 C LIG 1 -7.468 -1.947 0.463 0.00 0.00 +0.162 C BRANCH 19 20 ATOM 20 C LIG 1 -8.432 -0.935 1.124 0.00 0.00 +0.234 C ATOM 21 N LIG 1 -9.288 -0.304 0.251 0.00 0.00 -0.301 N ATOM 22 H LIG 1 -9.434 -0.732 -0.658 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 -8.399 -0.700 2.331 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 -10.363 0.573 0.735 0.00 0.00 +0.186 C BRANCH 24 25 ATOM 25 C LIG 1 -11.622 -0.288 0.853 0.00 0.00 +0.328 C ATOM 26 O LIG 1 -11.915 -1.181 0.061 0.00 0.00 -0.249 OA BRANCH 25 27 ATOM 27 O LIG 1 -12.374 0.089 1.922 0.00 0.00 -0.467 OA ATOM 28 C LIG 1 -13.590 -0.641 2.075 0.00 0.00 +0.280 C ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 C LIG 1 -10.599 1.715 -0.261 0.00 0.00 +0.069 C BRANCH 29 30 ATOM 30 C LIG 1 -11.533 2.779 0.260 0.00 0.00 -0.045 A ATOM 31 C LIG 1 -11.072 3.746 1.164 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -11.940 4.713 1.671 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -13.278 4.721 1.282 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -13.746 3.765 0.383 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -12.879 2.797 -0.128 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 21 24 ENDBRANCH 19 20 BRANCH 19 36 ATOM 36 C LIG 1 -7.808 -3.399 0.884 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -9.265 -3.745 0.546 0.00 0.00 +0.010 C BRANCH 36 39 ATOM 38 C LIG 1 -7.014 -5.839 0.673 0.00 0.00 +0.004 C ATOM 39 C LIG 1 -6.836 -4.396 0.211 0.00 0.00 +0.002 C ENDBRANCH 36 39 ENDBRANCH 19 36 ENDBRANCH 15 19 ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 40 ATOM 40 N LIG 1 1.256 -1.222 0.407 0.00 0.00 -0.302 N ATOM 41 H LIG 1 1.242 -1.337 1.416 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 2.240 -0.413 -0.119 0.00 0.00 +0.234 C ATOM 43 O LIG 1 2.113 0.151 -1.209 0.00 0.00 -0.274 OA BRANCH 42 44 ATOM 44 C LIG 1 3.536 -0.292 0.709 0.00 0.00 +0.163 C BRANCH 44 45 ATOM 45 N LIG 1 4.536 0.266 -0.206 0.00 0.00 -0.302 N ATOM 46 H LIG 1 4.175 0.777 -1.011 0.00 0.00 +0.150 HD ATOM 47 C LIG 1 5.865 -0.086 -0.139 0.00 0.00 +0.234 C ATOM 48 O LIG 1 6.316 -0.784 0.768 0.00 0.00 -0.274 OA BRANCH 47 49 ATOM 49 C LIG 1 6.706 0.422 -1.332 0.00 0.00 +0.162 C ATOM 50 N LIG 1 8.124 0.140 -1.136 0.00 0.00 -0.288 N ATOM 51 C LIG 1 8.912 0.971 -0.372 0.00 0.00 +0.237 C ATOM 52 O LIG 1 8.466 2.012 0.127 0.00 0.00 -0.274 OA ATOM 53 C LIG 1 8.556 -1.003 -1.923 0.00 0.00 +0.109 C ATOM 54 C LIG 1 7.278 -1.568 -2.528 0.00 0.00 +0.021 C ATOM 55 C LIG 1 6.361 -0.351 -2.607 0.00 0.00 +0.033 C BRANCH 51 56 ATOM 56 C LIG 1 10.372 0.544 -0.127 0.00 0.00 +0.165 C BRANCH 56 57 ATOM 57 N LIG 1 11.118 1.773 0.175 0.00 0.00 -0.304 N ATOM 58 H LIG 1 10.567 2.525 0.582 0.00 0.00 +0.149 HD ATOM 59 C LIG 1 12.359 2.047 -0.340 0.00 0.00 +0.214 C ATOM 60 O LIG 1 13.018 1.209 -0.950 0.00 0.00 -0.276 OA BRANCH 59 61 ATOM 61 C LIG 1 12.841 3.453 -0.034 0.00 0.00 +0.098 C BRANCH 61 62 ATOM 62 C LIG 1 14.107 3.854 -0.806 0.00 0.00 -0.008 C ATOM 63 C LIG 1 14.701 5.130 -0.205 0.00 0.00 +0.008 C ATOM 64 C LIG 1 13.807 4.071 -2.293 0.00 0.00 +0.008 C ENDBRANCH 61 62 ENDBRANCH 59 61 ENDBRANCH 56 57 BRANCH 56 65 ATOM 65 C LIG 1 10.412 -0.457 1.040 0.00 0.00 +0.086 C BRANCH 65 66 ATOM 66 C LIG 1 11.580 -1.391 1.051 0.00 0.00 +0.038 A ATOM 67 N LIG 1 12.756 -1.211 0.361 0.00 0.00 -0.348 N ATOM 68 H LIG 1 13.005 -0.422 -0.231 0.00 0.00 +0.166 HD ATOM 69 C LIG 1 13.560 -2.285 0.620 0.00 0.00 +0.196 A ATOM 70 N LIG 1 12.991 -3.124 1.456 0.00 0.00 -0.244 NA ATOM 71 C LIG 1 11.760 -2.586 1.721 0.00 0.00 +0.133 A ENDBRANCH 65 66 ENDBRANCH 56 65 ENDBRANCH 51 56 ENDBRANCH 47 49 ENDBRANCH 44 45 BRANCH 44 72 ATOM 72 C LIG 1 3.365 0.598 1.948 0.00 0.00 +0.067 C BRANCH 72 73 ATOM 73 C LIG 1 2.758 -0.127 3.126 0.00 0.00 -0.045 A ATOM 74 C LIG 1 1.488 0.222 3.603 0.00 0.00 +0.004 A ATOM 75 C LIG 1 0.927 -0.464 4.680 0.00 0.00 +0.000 A ATOM 76 C LIG 1 1.636 -1.491 5.300 0.00 0.00 +0.000 A ATOM 77 C LIG 1 2.905 -1.836 4.842 0.00 0.00 +0.000 A ATOM 78 C LIG 1 3.466 -1.158 3.760 0.00 0.00 +0.004 A ENDBRANCH 72 73 ENDBRANCH 44 72 ENDBRANCH 42 44 ENDBRANCH 1 40 BRANCH 1 79 ATOM 79 C LIG 1 -0.703 -2.692 0.036 0.00 0.00 +0.086 C BRANCH 79 80 ATOM 80 C LIG 1 -1.696 -3.091 -1.005 0.00 0.00 +0.038 A ATOM 81 N LIG 1 -3.056 -3.101 -0.803 0.00 0.00 -0.348 N ATOM 82 H LIG 1 -3.550 -2.880 0.051 0.00 0.00 +0.166 HD ATOM 83 C LIG 1 -3.645 -3.433 -1.988 0.00 0.00 +0.196 A ATOM 84 N LIG 1 -2.751 -3.678 -2.917 0.00 0.00 -0.244 NA ATOM 85 C LIG 1 -1.536 -3.494 -2.315 0.00 0.00 +0.133 A ENDBRANCH 79 80 ENDBRANCH 1 79 TORSDOF 31