REMARK Name = BDB062749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.588 -0.516 -1.662 0.00 0.00 +0.162 C ATOM 2 C LIG 1 4.790 0.772 -1.948 0.00 0.00 +0.234 C ATOM 3 O LIG 1 4.534 1.111 -3.103 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 4.249 1.494 -0.928 0.00 0.00 -0.302 N ATOM 5 H LIG 1 3.722 2.305 -1.275 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 4.335 1.325 0.520 0.00 0.00 +0.159 C ATOM 7 C LIG 1 3.179 1.948 1.358 0.00 0.00 +0.234 C ATOM 8 O LIG 1 3.389 2.472 2.457 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 1.872 1.815 1.014 0.00 0.00 -0.303 N ATOM 10 H LIG 1 1.274 2.293 1.681 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 1.247 1.300 -0.204 0.00 0.00 +0.156 C ATOM 12 C LIG 1 -0.027 0.550 0.142 0.00 0.00 +0.038 C ATOM 13 C LIG 1 1.153 2.459 -1.218 0.00 0.00 +0.234 C ATOM 14 O LIG 1 2.194 2.990 -1.635 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -0.006 3.000 -1.664 0.00 0.00 -0.302 N ATOM 16 H LIG 1 0.204 3.729 -2.347 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 -1.249 3.299 -0.943 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -2.196 3.924 -1.988 0.00 0.00 +0.234 C ATOM 19 O LIG 1 -1.751 4.484 -2.996 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 -3.546 3.894 -1.823 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -4.027 4.304 -2.625 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 -4.407 3.006 -1.025 0.00 0.00 +0.169 C ATOM 23 C LIG 1 -5.714 2.809 -1.829 0.00 0.00 +0.234 C ATOM 24 O LIG 1 -5.868 3.361 -2.922 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 -6.733 2.024 -1.385 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -7.435 1.952 -2.123 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -6.746 0.890 -0.443 0.00 0.00 +0.163 C ATOM 28 C LIG 1 -6.858 -0.384 -1.309 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -7.192 -0.324 -2.496 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 -6.633 -1.619 -0.790 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -6.685 -2.343 -1.507 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -6.230 -2.083 0.545 0.00 0.00 +0.165 C ATOM 33 C LIG 1 -5.094 -3.131 0.426 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -4.824 -3.929 1.326 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 -4.407 -3.100 -0.772 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -3.822 -2.263 -0.850 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -3.751 -4.333 -1.239 0.00 0.00 +0.168 C ATOM 38 C LIG 1 -2.500 -3.943 -2.050 0.00 0.00 +0.234 C ATOM 39 O LIG 1 -2.552 -3.676 -3.250 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 -1.312 -3.775 -1.386 0.00 0.00 -0.302 N ATOM 41 H LIG 1 -0.553 -3.429 -1.969 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -1.006 -4.165 -0.011 0.00 0.00 +0.168 C ATOM 43 C LIG 1 0.479 -4.520 0.171 0.00 0.00 +0.101 C ATOM 44 S LIG 1 1.628 -3.107 0.027 0.00 0.00 -0.149 S ATOM 45 C LIG 1 2.784 -3.605 1.339 0.00 0.00 +0.164 C ATOM 46 C LIG 1 3.921 -2.621 1.485 0.00 0.00 +0.223 C ATOM 47 O LIG 1 3.886 -1.747 2.358 0.00 0.00 -0.275 OA ATOM 48 N LIG 1 5.027 -2.659 0.695 0.00 0.00 -0.303 N ATOM 49 H LIG 1 5.696 -1.956 0.975 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 5.379 -3.439 -0.502 0.00 0.00 +0.163 C ATOM 51 C LIG 1 4.648 -2.917 -1.764 0.00 0.00 +0.234 C ATOM 52 O LIG 1 4.031 -3.669 -2.530 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 4.712 -1.604 -2.112 0.00 0.00 -0.302 N ATOM 54 H LIG 1 4.184 -1.402 -2.963 0.00 0.00 +0.150 HD ENDROOT BRANCH 42 55 ATOM 55 C LIG 1 -1.504 -3.118 1.017 0.00 0.00 +0.232 C ATOM 56 O LIG 1 -2.046 -2.052 0.723 0.00 0.00 -0.274 OA ATOM 57 N LIG 1 -1.347 -3.461 2.335 0.00 0.00 -0.328 N ATOM 58 H LIG 1 -1.239 -4.419 2.632 0.00 0.00 +0.145 HD ATOM 59 H LIG 1 -1.758 -2.827 3.011 0.00 0.00 +0.145 HD ENDBRANCH 42 55 BRANCH 1 60 ATOM 60 C LIG 1 6.969 -0.562 -2.384 0.00 0.00 +0.015 C ATOM 61 C LIG 1 6.882 -0.499 -3.917 0.00 0.00 +0.010 C BRANCH 60 63 ATOM 62 C LIG 1 9.267 0.614 -2.491 0.00 0.00 +0.004 C ATOM 63 C LIG 1 7.908 0.524 -1.812 0.00 0.00 +0.002 C ENDBRANCH 60 63 ENDBRANCH 1 60 BRANCH 22 64 ATOM 64 C LIG 1 -4.652 3.530 0.379 0.00 0.00 +0.152 C BRANCH 64 65 ATOM 65 C LIG 1 -4.989 4.991 0.451 0.00 0.00 +0.307 C ATOM 66 O LIG 1 -4.474 5.788 1.223 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -5.974 5.367 -0.383 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -6.077 6.331 -0.242 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 22 64 BRANCH 27 69 ATOM 69 C LIG 1 -7.975 0.977 0.483 0.00 0.00 +0.067 C BRANCH 69 70 ATOM 70 C LIG 1 -7.934 2.147 1.438 0.00 0.00 -0.045 A ATOM 71 C LIG 1 -8.366 3.415 1.014 0.00 0.00 +0.007 A ATOM 72 C LIG 1 -8.235 4.519 1.852 0.00 0.00 +0.045 A ATOM 73 C LIG 1 -7.675 4.371 3.112 0.00 0.00 +0.117 A ATOM 74 C LIG 1 -7.276 3.116 3.571 0.00 0.00 +0.045 A ATOM 75 C LIG 1 -7.414 2.007 2.734 0.00 0.00 +0.007 A BRANCH 73 76 ATOM 76 O LIG 1 -7.518 5.490 3.867 0.00 0.00 -0.507 OA ATOM 77 H LIG 1 -7.106 5.257 4.715 0.00 0.00 +0.292 HD ENDBRANCH 73 76 ENDBRANCH 69 70 ENDBRANCH 27 69 BRANCH 17 78 ATOM 78 C LIG 1 -1.032 4.219 0.275 0.00 0.00 +0.067 C BRANCH 78 79 ATOM 79 C LIG 1 -0.355 5.547 0.024 0.00 0.00 -0.045 A ATOM 80 C LIG 1 1.032 5.688 0.190 0.00 0.00 +0.007 A ATOM 81 C LIG 1 1.653 6.926 -0.009 0.00 0.00 +0.045 A ATOM 82 C LIG 1 0.883 8.028 -0.359 0.00 0.00 +0.117 A ATOM 83 C LIG 1 -0.493 7.911 -0.518 0.00 0.00 +0.045 A ATOM 84 C LIG 1 -1.110 6.674 -0.330 0.00 0.00 +0.007 A BRANCH 82 85 ATOM 85 O LIG 1 1.445 9.254 -0.554 0.00 0.00 -0.507 OA ATOM 86 H LIG 1 2.408 9.169 -0.447 0.00 0.00 +0.292 HD ENDBRANCH 82 85 ENDBRANCH 78 79 ENDBRANCH 17 78 BRANCH 32 87 ATOM 87 C LIG 1 -7.424 -2.751 1.277 0.00 0.00 +0.086 C BRANCH 87 88 ATOM 88 C LIG 1 -7.863 -4.037 0.643 0.00 0.00 +0.038 A ATOM 89 N LIG 1 -7.332 -5.253 1.009 0.00 0.00 -0.348 N ATOM 90 H LIG 1 -6.593 -5.402 1.685 0.00 0.00 +0.166 HD ATOM 91 C LIG 1 -7.897 -6.206 0.211 0.00 0.00 +0.196 A ATOM 92 N LIG 1 -8.742 -5.677 -0.639 0.00 0.00 -0.244 NA ATOM 93 C LIG 1 -8.758 -4.334 -0.362 0.00 0.00 +0.133 A ENDBRANCH 87 88 ENDBRANCH 32 87 BRANCH 37 94 ATOM 94 C LIG 1 -4.741 -5.141 -2.086 0.00 0.00 +0.127 C BRANCH 94 95 ATOM 95 C LIG 1 -4.487 -6.619 -1.908 0.00 0.00 +0.213 C ATOM 96 O LIG 1 -3.459 -7.091 -1.435 0.00 0.00 -0.276 OA ATOM 97 N LIG 1 -5.510 -7.422 -2.325 0.00 0.00 -0.329 N ATOM 98 H LIG 1 -6.421 -7.059 -2.588 0.00 0.00 +0.145 HD ATOM 99 H LIG 1 -5.406 -8.423 -2.219 0.00 0.00 +0.145 HD ENDBRANCH 94 95 ENDBRANCH 37 94 BRANCH 50 100 ATOM 100 C LIG 1 5.241 -4.974 -0.418 0.00 0.00 +0.067 C BRANCH 100 101 ATOM 101 C LIG 1 5.760 -5.724 0.794 0.00 0.00 -0.045 A ATOM 102 C LIG 1 5.426 -7.088 0.908 0.00 0.00 +0.007 A ATOM 103 C LIG 1 5.858 -7.851 1.993 0.00 0.00 +0.045 A ATOM 104 C LIG 1 6.635 -7.253 2.979 0.00 0.00 +0.117 A ATOM 105 C LIG 1 6.986 -5.911 2.887 0.00 0.00 +0.045 A ATOM 106 C LIG 1 6.565 -5.156 1.790 0.00 0.00 +0.007 A BRANCH 104 107 ATOM 107 O LIG 1 7.069 -7.958 4.060 0.00 0.00 -0.507 OA ATOM 108 H LIG 1 7.024 -8.905 3.827 0.00 0.00 +0.292 HD ENDBRANCH 104 107 ENDBRANCH 100 101 ENDBRANCH 50 100 BRANCH 6 109 ATOM 109 C LIG 1 5.694 1.834 1.043 0.00 0.00 +0.033 C BRANCH 109 110 ATOM 110 C LIG 1 5.957 3.309 0.707 0.00 0.00 +0.023 C BRANCH 110 111 ATOM 111 C LIG 1 7.274 3.788 1.317 0.00 0.00 +0.115 C BRANCH 111 112 ATOM 112 N LIG 1 7.584 5.143 0.886 0.00 0.00 -0.356 N ATOM 113 H LIG 1 7.839 5.181 -0.096 0.00 0.00 +0.162 HD BRANCH 112 114 ATOM 114 C LIG 1 6.951 6.252 1.322 0.00 0.00 +0.188 C ATOM 115 N LIG 1 6.847 7.338 0.642 0.00 0.00 -0.269 NA ATOM 116 H LIG 1 7.324 7.227 -0.252 0.00 0.00 +0.190 HD BRANCH 114 117 ATOM 117 N LIG 1 6.408 6.203 2.550 0.00 0.00 -0.370 N ATOM 118 H LIG 1 7.026 5.788 3.233 0.00 0.00 +0.159 HD ATOM 119 H LIG 1 6.150 7.141 2.835 0.00 0.00 +0.159 HD ENDBRANCH 114 117 ENDBRANCH 112 114 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 6 109 TORSDOF 25