REMARK Name = BDB013806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 7.628 -0.718 0.106 0.00 0.00 +0.237 C ATOM 2 N UNK A 3 6.349 -0.834 -0.408 0.00 0.00 -0.286 N ATOM 3 C UNK A 3 5.687 0.350 -0.981 0.00 0.00 +0.191 C ATOM 4 C UNK A 3 4.438 -0.206 -1.698 0.00 0.00 +0.150 C ATOM 5 O UNK A 3 3.155 -0.063 -1.089 0.00 0.00 -0.368 OA ATOM 6 C UNK A 3 2.932 -0.619 0.209 0.00 0.00 +0.219 C ATOM 7 C UNK A 3 1.740 -1.512 0.225 0.00 0.00 +0.108 A ATOM 8 N UNK A 3 0.988 -1.659 1.364 0.00 0.00 -0.132 NA ATOM 9 N UNK A 3 0.015 -2.524 1.112 0.00 0.00 -0.065 NA ATOM 10 N UNK A 1 0.148 -2.917 -0.163 0.00 0.00 -0.251 N ATOM 11 C UNK A 1 -0.752 -3.910 -0.706 0.00 0.00 +0.147 C ATOM 12 C UNK A 1 -2.145 -3.338 -0.984 0.00 0.00 +0.057 C ATOM 13 C UNK A 1 -3.206 -4.432 -1.095 0.00 0.00 +0.183 C ATOM 14 N UNK A 1 -4.553 -3.872 -1.231 0.00 0.00 -0.301 N ATOM 15 H UNK A 1 -4.964 -3.913 -2.165 0.00 0.00 +0.150 HD ATOM 16 C UNK A 1 -5.446 -3.388 -0.323 0.00 0.00 +0.234 C ATOM 17 C UNK A 1 -5.075 -3.233 1.173 0.00 0.00 +0.163 C ATOM 18 N UNK A 1 -5.987 -2.351 1.924 0.00 0.00 -0.302 N ATOM 19 H UNK A 1 -6.227 -2.649 2.861 0.00 0.00 +0.150 HD ATOM 20 C UNK A 1 -6.223 -1.010 1.840 0.00 0.00 +0.237 C ATOM 21 C UNK A 1 -5.934 -0.217 0.552 0.00 0.00 +0.191 C ATOM 22 N UNK A 1 -6.636 1.079 0.560 0.00 0.00 -0.286 N ATOM 23 C UNK A 1 -8.010 1.115 0.463 0.00 0.00 +0.237 C ATOM 24 O UNK A 1 -8.672 0.077 0.326 0.00 0.00 -0.274 OA ATOM 25 C UNK A 0 -5.724 2.161 0.242 0.00 0.00 +0.111 C ATOM 26 C UNK A 0 -4.553 1.456 -0.432 0.00 0.00 +0.053 C ATOM 27 C UNK A 1 -4.442 0.144 0.350 0.00 0.00 +0.150 C ATOM 28 O UNK A 1 -3.775 0.350 1.599 0.00 0.00 -0.368 OA ATOM 29 C UNK A 1 -2.344 0.247 1.562 0.00 0.00 +0.219 C ATOM 30 C UNK A 1 -1.644 1.479 1.113 0.00 0.00 +0.108 A ATOM 31 N UNK A 1 -1.869 2.688 1.721 0.00 0.00 -0.132 NA ATOM 32 N UNK A 1 -1.117 3.599 1.122 0.00 0.00 -0.065 NA ATOM 33 N UNK A 1 -0.420 2.980 0.154 0.00 0.00 -0.251 N ATOM 34 C UNK A 1 0.482 3.770 -0.657 0.00 0.00 +0.147 C ATOM 35 C UNK A 1 1.567 2.987 -1.399 0.00 0.00 +0.057 C ATOM 36 C UNK A 1 2.669 3.891 -1.964 0.00 0.00 +0.183 C ATOM 37 N UNK A 1 3.611 3.102 -2.771 0.00 0.00 -0.301 N ATOM 38 H UNK A 5 3.275 2.838 -3.696 0.00 0.00 +0.150 HD ATOM 39 C UNK A 4 4.974 3.018 -2.675 0.00 0.00 +0.234 C ATOM 40 C UNK A 4 5.662 3.471 -1.377 0.00 0.00 +0.163 C ATOM 41 N UNK A 4 5.153 2.718 -0.221 0.00 0.00 -0.302 N ATOM 42 H UNK A 4 5.075 3.256 0.637 0.00 0.00 +0.150 HD ATOM 43 O UNK A 4 5.604 2.559 -3.625 0.00 0.00 -0.274 OA ATOM 44 C UNK A 1 -0.714 1.653 0.108 0.00 0.00 +0.136 A ATOM 45 O UNK A 1 -6.706 -0.491 2.852 0.00 0.00 -0.274 OA ATOM 46 O UNK A 1 -6.548 -3.061 -0.766 0.00 0.00 -0.274 OA ATOM 47 C UNK A 1 1.198 -2.303 -0.768 0.00 0.00 +0.136 A ATOM 48 C UNK A 3 4.802 -1.659 -2.009 0.00 0.00 +0.053 C ATOM 49 C UNK A 3 5.368 1.405 0.099 0.00 0.00 +0.237 C ATOM 50 O UNK A 3 5.217 1.099 1.287 0.00 0.00 -0.274 OA ATOM 51 C UNK A 3 5.793 -2.070 -0.930 0.00 0.00 +0.111 C ATOM 52 O UNK A 2 8.231 0.360 0.076 0.00 0.00 -0.274 OA ENDROOT BRANCH 13 53 ATOM 53 C UNK A 1 -2.956 -5.303 -2.330 0.00 0.00 +0.325 C ATOM 54 O UNK A 1 -3.459 -5.155 -3.432 0.00 0.00 -0.249 OA BRANCH 53 55 ATOM 55 O UNK A 1 -2.063 -6.287 -2.106 0.00 0.00 -0.479 OA ATOM 56 H UNK A 1 -2.024 -6.778 -2.957 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 13 53 BRANCH 36 57 ATOM 57 C UNK A 1 2.075 4.957 -2.897 0.00 0.00 +0.325 C ATOM 58 O UNK A 5 1.726 4.725 -4.046 0.00 0.00 -0.249 OA BRANCH 57 59 ATOM 59 O UNK A 5 1.931 6.176 -2.328 0.00 0.00 -0.479 OA ATOM 60 H UNK A 5 2.276 6.292 -1.423 0.00 0.00 +0.295 HD ENDBRANCH 57 59 ENDBRANCH 36 57 BRANCH 40 61 ATOM 61 C UNK A 4 7.198 3.508 -1.485 0.00 0.00 +0.067 C BRANCH 61 62 ATOM 62 C UNK A 4 7.807 4.392 -0.417 0.00 0.00 -0.045 A ATOM 63 C UNK A 4 8.014 5.758 -0.664 0.00 0.00 +0.012 A ATOM 64 C UNK A 4 8.528 6.606 0.332 0.00 0.00 -0.018 A ATOM 65 C UNK A 4 8.836 6.073 1.604 0.00 0.00 -0.018 A ATOM 66 C UNK A 4 9.338 6.924 2.602 0.00 0.00 +0.008 A ATOM 67 C UNK A 4 9.538 8.282 2.347 0.00 0.00 +0.001 A ATOM 68 C UNK A 4 9.239 8.806 1.093 0.00 0.00 +0.001 A ATOM 69 C UNK A 4 8.634 4.706 1.841 0.00 0.00 +0.009 A ATOM 70 C UNK A 4 8.737 7.974 0.091 0.00 0.00 +0.008 A ATOM 71 C UNK A 4 8.126 3.873 0.841 0.00 0.00 +0.004 A ENDBRANCH 61 62 ENDBRANCH 40 61 BRANCH 17 72 ATOM 72 C UNK A 1 -5.009 -4.611 1.883 0.00 0.00 +0.067 C BRANCH 72 73 ATOM 73 C UNK A 1 -6.175 -5.538 1.614 0.00 0.00 -0.045 A ATOM 74 C UNK A 1 -6.020 -6.648 0.767 0.00 0.00 +0.012 A ATOM 75 C UNK A 1 -7.102 -7.494 0.462 0.00 0.00 -0.018 A ATOM 76 C UNK A 1 -8.367 -7.230 1.028 0.00 0.00 -0.018 A ATOM 77 C UNK A 1 -9.452 -8.064 0.717 0.00 0.00 +0.008 A ATOM 78 C UNK A 1 -9.293 -9.147 -0.148 0.00 0.00 +0.001 A ATOM 79 C UNK A 1 -8.045 -9.415 -0.704 0.00 0.00 +0.001 A ATOM 80 C UNK A 1 -8.515 -6.133 1.888 0.00 0.00 +0.009 A ATOM 81 C UNK A 1 -6.956 -8.595 -0.401 0.00 0.00 +0.008 A ATOM 82 C UNK A 1 -7.432 -5.299 2.179 0.00 0.00 +0.004 A ENDBRANCH 72 73 ENDBRANCH 17 72 BRANCH 23 83 ATOM 83 C UNK A 1 -8.742 2.477 0.593 0.00 0.00 +0.164 C BRANCH 83 84 ATOM 84 C UNK A 1 -9.108 2.849 2.066 0.00 0.00 -0.011 C ATOM 85 C UNK A 1 -7.837 3.120 2.892 0.00 0.00 +0.013 C ATOM 86 C UNK A 1 -9.922 1.746 2.771 0.00 0.00 +0.013 C ATOM 87 C UNK A 1 -9.947 4.147 2.071 0.00 0.00 +0.013 C ENDBRANCH 83 84 BRANCH 83 88 ATOM 88 N UNK A 1 -9.946 2.323 -0.237 0.00 0.00 -0.302 N ATOM 89 H UNK A 1 -10.480 1.486 -0.020 0.00 0.00 +0.150 HD ATOM 90 C UNK A 1 -9.925 2.675 -1.578 0.00 0.00 +0.230 C ATOM 91 O UNK A 1 -9.001 3.311 -2.080 0.00 0.00 -0.274 OA BRANCH 90 92 ATOM 92 C UNK A 1 -11.162 2.163 -2.355 0.00 0.00 +0.137 C ATOM 93 C UNK A 1 -10.845 0.777 -2.913 0.00 0.00 +0.034 C BRANCH 92 94 ATOM 94 N UNK A 1 -11.545 3.067 -3.461 0.00 0.00 -0.309 NA ATOM 95 H UNK A 1 -12.269 2.622 -4.022 0.00 0.00 +0.122 HD ATOM 96 C UNK A 0 -12.039 4.348 -2.972 0.00 0.00 +0.101 C ENDBRANCH 92 94 ENDBRANCH 90 92 ENDBRANCH 83 88 ENDBRANCH 23 83 BRANCH 1 97 ATOM 97 C UNK A 2 8.274 -1.965 0.774 0.00 0.00 +0.164 C BRANCH 97 99 ATOM 98 C UNK A 1 10.170 -2.446 -0.733 0.00 0.00 +0.230 C ATOM 99 N UNK A 2 9.703 -1.901 0.446 0.00 0.00 -0.302 N ATOM 100 H UNK A 2 10.169 -1.061 0.768 0.00 0.00 +0.150 HD ATOM 101 O UNK A 1 9.443 -3.114 -1.472 0.00 0.00 -0.274 OA BRANCH 98 102 ATOM 102 C UNK A 1 11.688 -2.259 -1.016 0.00 0.00 +0.137 C ATOM 103 C UNK A 1 12.270 -0.920 -0.566 0.00 0.00 +0.034 C BRANCH 102 105 ATOM 104 C UNK A 0 11.551 -1.504 -3.360 0.00 0.00 +0.101 C ATOM 105 N UNK A 1 11.976 -2.556 -2.443 0.00 0.00 -0.309 NA ATOM 106 H UNK A 1 11.447 -3.403 -2.675 0.00 0.00 +0.122 HD ENDBRANCH 102 105 ENDBRANCH 98 102 ENDBRANCH 97 99 BRANCH 97 107 ATOM 107 C UNK A 2 8.036 -2.032 2.318 0.00 0.00 -0.011 C ATOM 108 C UNK A 2 8.814 -3.233 2.902 0.00 0.00 +0.013 C ATOM 109 C UNK A 2 8.499 -0.756 3.047 0.00 0.00 +0.013 C ATOM 110 C UNK A 2 6.543 -2.255 2.623 0.00 0.00 +0.013 C ENDBRANCH 97 107 ENDBRANCH 1 97 TORSDOF 18