REMARK Name = BDB013807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 8.439 1.143 0.643 0.00 0.00 +0.237 C ATOM 2 N UNK A 3 7.320 0.330 0.490 0.00 0.00 -0.286 N ATOM 3 C UNK A 3 6.225 0.428 1.466 0.00 0.00 +0.191 C ATOM 4 C UNK A 3 5.011 0.946 0.688 0.00 0.00 +0.150 C ATOM 5 O UNK A 3 3.773 0.291 0.940 0.00 0.00 -0.368 OA ATOM 6 C UNK A 3 3.150 0.704 2.170 0.00 0.00 +0.219 C ATOM 7 C UNK A 3 2.294 1.911 2.010 0.00 0.00 +0.108 A ATOM 8 N UNK A 3 2.108 2.777 3.057 0.00 0.00 -0.132 NA ATOM 9 N UNK A 3 1.307 3.752 2.654 0.00 0.00 -0.065 NA ATOM 10 N UNK A 1 0.989 3.508 1.373 0.00 0.00 -0.251 N ATOM 11 C UNK A 1 0.186 4.463 0.643 0.00 0.00 +0.145 C ATOM 12 C UNK A 1 -1.307 4.115 0.645 0.00 0.00 +0.026 C ATOM 13 C UNK A 1 -2.171 5.373 0.808 0.00 0.00 +0.035 C ATOM 14 C UNK A 1 -3.666 5.119 0.577 0.00 0.00 +0.182 C ATOM 15 N UNK A 1 -4.163 4.029 1.419 0.00 0.00 -0.301 N ATOM 16 H UNK A 1 -4.078 4.208 2.421 0.00 0.00 +0.150 HD ATOM 17 C UNK A 1 -5.188 3.157 1.171 0.00 0.00 +0.234 C ATOM 18 C UNK A 1 -5.575 2.812 -0.279 0.00 0.00 +0.163 C ATOM 19 N UNK A 1 -4.863 1.594 -0.691 0.00 0.00 -0.302 N ATOM 20 H UNK A 1 -4.231 1.679 -1.476 0.00 0.00 +0.150 HD ATOM 21 C UNK A 1 -5.054 0.275 -0.393 0.00 0.00 +0.237 C ATOM 22 C UNK A 1 -6.010 -0.164 0.727 0.00 0.00 +0.191 C ATOM 23 N UNK A 1 -6.853 -1.300 0.326 0.00 0.00 -0.286 N ATOM 24 C UNK A 1 -7.772 -1.149 -0.685 0.00 0.00 +0.237 C ATOM 25 O UNK A 1 -7.907 -0.067 -1.270 0.00 0.00 -0.274 OA ATOM 26 C UNK A 0 -6.967 -2.253 1.424 0.00 0.00 +0.111 C ATOM 27 C UNK A 0 -6.349 -1.538 2.626 0.00 0.00 +0.053 C ATOM 28 C UNK A 1 -5.271 -0.658 1.988 0.00 0.00 +0.150 C ATOM 29 O UNK A 1 -4.180 -1.530 1.694 0.00 0.00 -0.368 OA ATOM 30 C UNK A 1 -2.921 -1.072 2.191 0.00 0.00 +0.219 C ATOM 31 C UNK A 1 -1.885 -2.128 2.028 0.00 0.00 +0.108 A ATOM 32 N UNK A 1 -0.677 -2.066 2.676 0.00 0.00 -0.132 NA ATOM 33 N UNK A 1 0.003 -3.168 2.387 0.00 0.00 -0.065 NA ATOM 34 N UNK A 1 -0.751 -3.905 1.557 0.00 0.00 -0.251 N ATOM 35 C UNK A 1 -0.285 -5.165 1.033 0.00 0.00 +0.145 C ATOM 36 C UNK A 1 1.208 -5.263 0.708 0.00 0.00 +0.026 C ATOM 37 C UNK A 1 1.707 -4.394 -0.462 0.00 0.00 +0.035 C ATOM 38 C UNK A 1 1.886 -2.884 -0.192 0.00 0.00 +0.182 C ATOM 39 N UNK A 1 2.570 -2.600 1.076 0.00 0.00 -0.301 N ATOM 40 H UNK A 5 1.922 -2.742 1.854 0.00 0.00 +0.150 HD ATOM 41 C UNK A 4 3.811 -2.992 1.486 0.00 0.00 +0.234 C ATOM 42 C UNK A 4 5.065 -2.565 0.694 0.00 0.00 +0.163 C ATOM 43 N UNK A 4 6.062 -2.119 1.685 0.00 0.00 -0.302 N ATOM 44 H UNK A 4 6.131 -2.811 2.429 0.00 0.00 +0.150 HD ATOM 45 O UNK A 4 3.908 -3.594 2.558 0.00 0.00 -0.274 OA ATOM 46 C UNK A 1 -1.940 -3.297 1.300 0.00 0.00 +0.136 A ATOM 47 O UNK A 1 -4.407 -0.529 -1.069 0.00 0.00 -0.274 OA ATOM 48 O UNK A 1 -5.671 2.557 2.136 0.00 0.00 -0.274 OA ATOM 49 C UNK A 1 1.574 2.368 0.923 0.00 0.00 +0.136 A ATOM 50 C UNK A 3 5.389 0.788 -0.797 0.00 0.00 +0.053 C ATOM 51 C UNK A 3 6.123 -0.885 2.270 0.00 0.00 +0.237 C ATOM 52 O UNK A 3 6.166 -0.853 3.507 0.00 0.00 -0.274 OA ATOM 53 C UNK A 3 6.769 0.143 -0.836 0.00 0.00 +0.111 C ATOM 54 O UNK A 2 8.437 2.151 1.352 0.00 0.00 -0.274 OA ENDROOT BRANCH 14 55 ATOM 55 C UNK A 1 -4.452 6.398 0.918 0.00 0.00 +0.325 C ATOM 56 O UNK A 1 -4.956 6.618 2.010 0.00 0.00 -0.249 OA BRANCH 55 57 ATOM 57 O UNK A 1 -4.513 7.292 -0.094 0.00 0.00 -0.479 OA ATOM 58 H UNK A 1 -4.096 7.019 -0.932 0.00 0.00 +0.295 HD ENDBRANCH 55 57 ENDBRANCH 14 55 BRANCH 38 59 ATOM 59 C UNK A 1 2.468 -2.215 -1.440 0.00 0.00 +0.325 C ATOM 60 O UNK A 5 3.577 -2.397 -1.914 0.00 0.00 -0.249 OA BRANCH 59 61 ATOM 61 O UNK A 5 1.605 -1.385 -2.059 0.00 0.00 -0.479 OA ATOM 62 H UNK A 5 2.097 -1.067 -2.843 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 38 59 BRANCH 42 63 ATOM 63 C UNK A 4 5.588 -3.712 -0.194 0.00 0.00 +0.067 C BRANCH 63 64 ATOM 64 C UNK A 4 6.554 -4.687 0.438 0.00 0.00 -0.045 A ATOM 65 C UNK A 4 7.926 -4.583 0.164 0.00 0.00 +0.012 A ATOM 66 C UNK A 4 8.855 -5.479 0.718 0.00 0.00 -0.018 A ATOM 67 C UNK A 4 8.395 -6.509 1.567 0.00 0.00 -0.018 A ATOM 68 C UNK A 4 9.324 -7.409 2.118 0.00 0.00 +0.008 A ATOM 69 C UNK A 4 10.685 -7.292 1.836 0.00 0.00 +0.001 A ATOM 70 C UNK A 4 11.139 -6.271 1.004 0.00 0.00 +0.001 A ATOM 71 C UNK A 4 7.022 -6.607 1.842 0.00 0.00 +0.009 A ATOM 72 C UNK A 4 10.229 -5.372 0.446 0.00 0.00 +0.008 A ATOM 73 C UNK A 4 6.110 -5.706 1.285 0.00 0.00 +0.004 A ENDBRANCH 63 64 ENDBRANCH 42 63 BRANCH 18 74 ATOM 74 C UNK A 1 -7.092 2.801 -0.514 0.00 0.00 +0.067 C BRANCH 74 75 ATOM 75 C UNK A 1 -7.667 4.200 -0.540 0.00 0.00 -0.045 A ATOM 76 C UNK A 1 -7.839 4.874 -1.758 0.00 0.00 +0.012 A ATOM 77 C UNK A 1 -8.346 6.183 -1.799 0.00 0.00 -0.018 A ATOM 78 C UNK A 1 -8.685 6.830 -0.589 0.00 0.00 -0.018 A ATOM 79 C UNK A 1 -9.188 8.142 -0.627 0.00 0.00 +0.008 A ATOM 80 C UNK A 1 -9.355 8.804 -1.842 0.00 0.00 +0.001 A ATOM 81 C UNK A 1 -9.026 8.167 -3.035 0.00 0.00 +0.001 A ATOM 82 C UNK A 1 -8.516 6.148 0.626 0.00 0.00 +0.009 A ATOM 83 C UNK A 1 -8.527 6.862 -3.014 0.00 0.00 +0.008 A ATOM 84 C UNK A 1 -8.016 4.845 0.650 0.00 0.00 +0.004 A ENDBRANCH 74 75 ENDBRANCH 18 74 BRANCH 24 85 ATOM 85 C UNK A 1 -8.594 -2.377 -1.145 0.00 0.00 +0.164 C BRANCH 85 86 ATOM 86 C UNK A 1 -7.942 -3.136 -2.343 0.00 0.00 -0.011 C ATOM 87 C UNK A 1 -7.713 -2.228 -3.567 0.00 0.00 +0.013 C ATOM 88 C UNK A 1 -6.587 -3.742 -1.926 0.00 0.00 +0.013 C ATOM 89 C UNK A 1 -8.864 -4.297 -2.775 0.00 0.00 +0.013 C ENDBRANCH 85 86 BRANCH 85 90 ATOM 90 N UNK A 1 -9.904 -1.816 -1.500 0.00 0.00 -0.302 N ATOM 91 H UNK A 1 -9.877 -0.907 -1.942 0.00 0.00 +0.150 HD ATOM 92 C UNK A 1 -11.058 -2.188 -0.842 0.00 0.00 +0.230 C ATOM 93 O UNK A 1 -11.094 -3.151 -0.077 0.00 0.00 -0.274 OA BRANCH 92 94 ATOM 94 C UNK A 1 -12.306 -1.340 -1.203 0.00 0.00 +0.137 C ATOM 95 C UNK A 1 -12.121 0.135 -0.846 0.00 0.00 +0.034 C BRANCH 94 96 ATOM 96 N UNK A 1 -13.539 -1.945 -0.638 0.00 0.00 -0.309 NA ATOM 97 H UNK A 1 -13.446 -2.958 -0.749 0.00 0.00 +0.122 HD ATOM 98 C UNK A 0 -13.733 -1.676 0.783 0.00 0.00 +0.101 C ENDBRANCH 94 96 ENDBRANCH 92 94 ENDBRANCH 85 90 ENDBRANCH 24 85 BRANCH 1 99 ATOM 99 C UNK A 2 9.716 0.693 -0.102 0.00 0.00 +0.164 C BRANCH 99 101 ATOM 100 C UNK A 1 10.567 2.143 -1.943 0.00 0.00 +0.230 C ATOM 101 N UNK A 2 10.330 1.922 -0.607 0.00 0.00 -0.302 N ATOM 102 H UNK A 2 10.381 2.691 0.052 0.00 0.00 +0.150 HD ATOM 103 O UNK A 1 10.362 1.281 -2.798 0.00 0.00 -0.274 OA BRANCH 100 104 ATOM 104 C UNK A 1 11.193 3.523 -2.266 0.00 0.00 +0.137 C ATOM 105 C UNK A 1 10.297 4.681 -1.826 0.00 0.00 +0.034 C BRANCH 104 107 ATOM 106 C UNK A 0 10.522 3.856 -4.622 0.00 0.00 +0.101 C ATOM 107 N UNK A 1 11.612 3.594 -3.688 0.00 0.00 -0.309 NA ATOM 108 H UNK A 1 12.002 2.678 -3.925 0.00 0.00 +0.122 HD ENDBRANCH 104 107 ENDBRANCH 100 104 ENDBRANCH 99 101 BRANCH 99 109 ATOM 109 C UNK A 2 10.697 -0.117 0.808 0.00 0.00 -0.011 C ATOM 110 C UNK A 2 10.039 -1.435 1.258 0.00 0.00 +0.013 C ATOM 111 C UNK A 2 11.126 0.663 2.066 0.00 0.00 +0.013 C ATOM 112 C UNK A 2 11.967 -0.479 0.006 0.00 0.00 +0.013 C ENDBRANCH 99 109 ENDBRANCH 1 99 TORSDOF 18