REMARK Name = BDB062992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.857 1.721 -0.640 0.00 0.00 +0.234 C ATOM 2 N LIG 1 2.094 2.326 -0.668 0.00 0.00 -0.302 N ATOM 3 H LIG 1 2.169 3.269 -0.288 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.696 0.517 -0.846 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.322 2.693 -0.424 0.00 0.00 +0.156 C ATOM 6 C LIG 1 -0.619 3.446 -1.713 0.00 0.00 +0.038 C BRANCH 5 8 ATOM 7 C LIG 1 -1.849 1.831 1.315 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -1.486 1.922 -0.009 0.00 0.00 -0.303 N ATOM 9 H LIG 1 -1.736 1.132 -0.593 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -1.337 2.519 2.196 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 -4.719 0.916 0.050 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -3.619 0.210 0.491 0.00 0.00 -0.288 N ATOM 13 C LIG 1 -2.856 0.712 1.646 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -2.117 -0.522 2.179 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -2.040 -1.456 0.975 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -3.360 -1.202 0.267 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -4.954 2.059 0.456 0.00 0.00 -0.274 OA BRANCH 11 18 ATOM 18 C LIG 1 -5.665 0.256 -0.982 0.00 0.00 +0.162 C BRANCH 18 20 ATOM 19 C LIG 1 -7.747 -0.284 0.274 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -7.003 0.593 -0.484 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -7.160 1.586 -0.340 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -7.457 -1.472 0.412 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -8.985 0.349 0.944 0.00 0.00 +0.161 C BRANCH 23 25 ATOM 24 C LIG 1 -10.851 -0.508 -0.424 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -10.105 -0.570 0.734 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -10.042 -1.458 1.216 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -10.652 0.334 -1.296 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -11.998 -1.549 -0.511 0.00 0.00 +0.159 C BRANCH 28 30 ATOM 29 C LIG 1 -13.787 -0.086 -1.544 0.00 0.00 +0.236 C ATOM 30 N LIG 1 -12.909 -1.137 -1.582 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -12.585 -1.292 -2.530 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 -14.303 0.257 -2.611 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 CA LIG 1 -14.119 0.614 -0.210 0.00 0.00 +0.184 C BRANCH 33 36 ATOM 34 C LIG 1 -15.808 3.976 -0.962 0.00 0.00 +0.109 C ATOM 35 C LIG 1 -15.690 2.620 -0.318 0.00 0.00 +0.211 C ATOM 36 N LIG 1 -14.483 2.008 -0.536 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -13.863 2.453 -1.205 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 -16.606 2.137 0.341 0.00 0.00 -0.276 OA ENDBRANCH 33 36 BRANCH 33 39 ATOM 39 C LIG 1 -15.135 -0.219 0.581 0.00 0.00 +0.187 C BRANCH 39 40 ATOM 40 O LIG 1 -15.345 0.336 1.881 0.00 0.00 -0.393 OA ATOM 41 H LIG 1 -15.931 1.110 1.718 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 29 33 ENDBRANCH 28 30 BRANCH 28 42 ATOM 42 C LIG 1 -11.422 -2.948 -0.772 0.00 0.00 +0.033 C BRANCH 42 43 ATOM 43 C LIG 1 -12.403 -4.109 -0.546 0.00 0.00 +0.023 C BRANCH 43 44 ATOM 44 C LIG 1 -13.310 -4.433 -1.736 0.00 0.00 +0.115 C BRANCH 44 45 ATOM 45 N LIG 1 -14.469 -3.567 -1.800 0.00 0.00 -0.356 N ATOM 46 H LIG 1 -14.256 -2.599 -2.015 0.00 0.00 +0.162 HD BRANCH 45 47 ATOM 47 C LIG 1 -15.560 -3.744 -1.025 0.00 0.00 +0.188 C ATOM 48 N LIG 1 -15.743 -4.727 -0.227 0.00 0.00 -0.269 NA ATOM 49 H LIG 1 -16.639 -4.614 0.256 0.00 0.00 +0.190 HD BRANCH 47 50 ATOM 50 N LIG 1 -16.460 -2.757 -1.206 0.00 0.00 -0.370 N ATOM 51 H LIG 1 -16.482 -2.401 -2.154 0.00 0.00 +0.159 HD ATOM 52 H LIG 1 -17.396 -2.964 -0.882 0.00 0.00 +0.159 HD ENDBRANCH 47 50 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 28 42 ENDBRANCH 24 28 ENDBRANCH 23 25 BRANCH 23 53 ATOM 53 C LIG 1 -8.744 0.581 2.453 0.00 0.00 +0.012 C ATOM 54 C LIG 1 -7.555 1.510 2.709 0.00 0.00 +0.009 C ATOM 55 C LIG 1 -9.991 1.175 3.123 0.00 0.00 +0.009 C ENDBRANCH 23 53 ENDBRANCH 19 23 ENDBRANCH 18 20 BRANCH 18 56 ATOM 56 C LIG 1 -5.450 0.848 -2.393 0.00 0.00 +0.012 C ATOM 57 C LIG 1 -6.485 0.298 -3.384 0.00 0.00 +0.009 C ATOM 58 C LIG 1 -4.047 0.569 -2.935 0.00 0.00 +0.009 C ENDBRANCH 18 56 ENDBRANCH 11 18 ENDBRANCH 7 13 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 2 59 ATOM 59 C LIG 1 3.327 1.558 -0.731 0.00 0.00 +0.159 C BRANCH 59 60 ATOM 60 C LIG 1 3.699 1.073 0.689 0.00 0.00 +0.234 C ATOM 61 N LIG 1 4.673 0.101 0.721 0.00 0.00 -0.302 N ATOM 62 H LIG 1 4.894 -0.419 -0.124 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 3.207 1.537 1.719 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 5.086 -0.527 1.969 0.00 0.00 +0.163 C BRANCH 64 65 ATOM 65 C LIG 1 6.433 -1.240 1.741 0.00 0.00 +0.234 C ATOM 66 N LIG 1 7.149 -1.492 2.899 0.00 0.00 -0.303 N ATOM 67 H LIG 1 6.989 -0.831 3.655 0.00 0.00 +0.149 HD ATOM 68 O LIG 1 6.820 -1.586 0.626 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 8.522 -1.979 2.801 0.00 0.00 +0.156 C ATOM 70 C LIG 1 8.910 -2.736 4.064 0.00 0.00 +0.038 C BRANCH 69 71 ATOM 71 C LIG 1 9.463 -0.775 2.593 0.00 0.00 +0.234 C ATOM 72 N LIG 1 10.741 -1.100 2.204 0.00 0.00 -0.302 N ATOM 73 H LIG 1 10.929 -2.040 1.856 0.00 0.00 +0.150 HD ATOM 74 O LIG 1 9.116 0.388 2.804 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 11.701 -0.068 1.792 0.00 0.00 +0.169 C BRANCH 75 76 ATOM 76 C LIG 1 12.770 -0.807 0.957 0.00 0.00 +0.234 C ATOM 77 N LIG 1 13.714 -0.009 0.367 0.00 0.00 -0.303 N ATOM 78 H LIG 1 13.660 1.007 0.472 0.00 0.00 +0.149 HD ATOM 79 O LIG 1 12.760 -2.033 0.828 0.00 0.00 -0.274 OA BRANCH 77 80 ATOM 80 C LIG 1 14.807 -0.531 -0.440 0.00 0.00 +0.156 C ATOM 81 C LIG 1 14.325 -0.939 -1.831 0.00 0.00 +0.038 C BRANCH 80 82 ATOM 82 C LIG 1 15.895 0.557 -0.547 0.00 0.00 +0.234 C ATOM 83 N LIG 1 17.077 0.133 -1.096 0.00 0.00 -0.302 N ATOM 84 H LIG 1 17.215 -0.845 -1.342 0.00 0.00 +0.150 HD ATOM 85 O LIG 1 15.718 1.721 -0.185 0.00 0.00 -0.274 OA BRANCH 83 86 ATOM 86 C LIG 1 18.214 1.012 -1.349 0.00 0.00 +0.169 C BRANCH 86 87 ATOM 87 C LIG 1 19.117 0.324 -2.394 0.00 0.00 +0.231 C ATOM 88 O LIG 1 18.818 -0.747 -2.927 0.00 0.00 -0.274 OA ATOM 89 N LIG 1 20.255 0.983 -2.756 0.00 0.00 -0.328 N ATOM 90 H LIG 1 20.337 1.986 -2.670 0.00 0.00 +0.145 HD ATOM 91 H LIG 1 20.767 0.553 -3.521 0.00 0.00 +0.145 HD ENDBRANCH 86 87 BRANCH 86 92 ATOM 92 C LIG 1 18.959 1.425 -0.079 0.00 0.00 +0.152 C BRANCH 92 93 ATOM 93 C LIG 1 19.596 0.265 0.641 0.00 0.00 +0.307 C ATOM 94 O LIG 1 19.493 -0.910 0.328 0.00 0.00 -0.251 OA BRANCH 93 95 ATOM 95 O LIG 1 20.310 0.661 1.720 0.00 0.00 -0.481 OA ATOM 96 H LIG 1 20.281 1.620 1.898 0.00 0.00 +0.295 HD ENDBRANCH 93 95 ENDBRANCH 92 93 ENDBRANCH 86 92 ENDBRANCH 83 86 ENDBRANCH 80 82 ENDBRANCH 77 80 ENDBRANCH 75 76 BRANCH 75 97 ATOM 97 C LIG 1 12.333 0.629 2.999 0.00 0.00 +0.152 C BRANCH 97 98 ATOM 98 C LIG 1 12.619 2.085 2.755 0.00 0.00 +0.307 C ATOM 99 O LIG 1 12.664 2.953 3.612 0.00 0.00 -0.251 OA BRANCH 98 100 ATOM 100 O LIG 1 12.941 2.384 1.482 0.00 0.00 -0.481 OA ATOM 101 H LIG 1 13.161 3.343 1.520 0.00 0.00 +0.295 HD ENDBRANCH 98 100 ENDBRANCH 97 98 ENDBRANCH 75 97 ENDBRANCH 72 75 ENDBRANCH 69 71 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 102 ATOM 102 C LIG 1 4.036 -1.493 2.555 0.00 0.00 +0.067 C BRANCH 102 103 ATOM 103 C LIG 1 3.455 -2.477 1.560 0.00 0.00 -0.045 A ATOM 104 C LIG 1 2.237 -2.198 0.924 0.00 0.00 +0.004 A ATOM 105 C LIG 1 1.712 -3.078 -0.022 0.00 0.00 +0.000 A ATOM 106 C LIG 1 2.396 -4.251 -0.336 0.00 0.00 +0.000 A ATOM 107 C LIG 1 3.604 -4.543 0.293 0.00 0.00 +0.000 A ATOM 108 C LIG 1 4.133 -3.659 1.238 0.00 0.00 +0.004 A ENDBRANCH 102 103 ENDBRANCH 64 102 ENDBRANCH 61 64 ENDBRANCH 59 60 BRANCH 59 109 ATOM 109 C LIG 1 4.491 2.396 -1.293 0.00 0.00 +0.041 C BRANCH 109 110 ATOM 110 C LIG 1 4.225 2.967 -2.686 0.00 0.00 +0.098 C BRANCH 110 111 ATOM 111 C LIG 1 3.388 4.232 -2.669 0.00 0.00 +0.211 C ATOM 112 O LIG 1 2.947 4.769 -1.659 0.00 0.00 -0.276 OA ATOM 113 N LIG 1 3.133 4.746 -3.905 0.00 0.00 -0.329 N ATOM 114 H LIG 1 2.625 5.623 -3.936 0.00 0.00 +0.145 HD ATOM 115 H LIG 1 3.664 4.475 -4.722 0.00 0.00 +0.145 HD ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 59 109 ENDBRANCH 2 59 TORSDOF 44