REMARK Name = BDB046002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -8.608 -0.732 0.285 0.00 0.00 +0.237 C ATOM 2 N UNK A 1 -7.274 -1.074 0.427 0.00 0.00 -0.288 N ATOM 3 C UNK A 1 -6.664 -1.019 1.758 0.00 0.00 +0.162 C ATOM 4 C UNK A 1 -6.284 -2.487 1.989 0.00 0.00 +0.037 C ATOM 5 C UNK A 1 -5.953 -3.049 0.596 0.00 0.00 +0.009 C ATOM 6 C UNK A 1 -4.470 -3.292 0.298 0.00 0.00 +0.005 C ATOM 7 C UNK A 1 -3.796 -4.273 1.260 0.00 0.00 +0.004 C ATOM 8 C UNK A 1 -2.490 -4.793 0.659 0.00 0.00 +0.041 C ATOM 9 C UNK A 1 -1.655 -5.592 1.663 0.00 0.00 +0.229 C ATOM 10 O UNK A 1 -0.613 -6.342 1.019 0.00 0.00 -0.492 OA ATOM 11 C UNK A 1 0.319 -5.557 0.399 0.00 0.00 +0.121 A ATOM 12 C UNK A 1 0.453 -5.702 -0.980 0.00 0.00 +0.046 A ATOM 13 C UNK A 1 1.361 -4.908 -1.678 0.00 0.00 +0.007 A ATOM 14 C UNK A 1 2.163 -3.985 -0.993 0.00 0.00 -0.045 A ATOM 15 C UNK A 1 3.140 -3.120 -1.749 0.00 0.00 +0.069 C ATOM 16 C UNK A 1 4.564 -3.691 -1.781 0.00 0.00 +0.186 C ATOM 17 N UNK A 1 5.485 -2.709 -2.372 0.00 0.00 -0.301 N ATOM 18 H UNK A 1 5.296 -2.476 -3.345 0.00 0.00 +0.150 HD ATOM 19 C UNK A 1 6.800 -2.495 -2.082 0.00 0.00 +0.234 C ATOM 20 C UNK A 1 7.424 -2.886 -0.729 0.00 0.00 +0.163 C ATOM 21 N UNK A 1 6.549 -2.681 0.426 0.00 0.00 -0.302 N ATOM 22 H UNK A 1 6.422 -3.480 1.036 0.00 0.00 +0.150 HD ATOM 23 C UNK A 1 6.271 -1.542 1.117 0.00 0.00 +0.234 C ATOM 24 C UNK A 1 6.404 -0.120 0.531 0.00 0.00 +0.164 C ATOM 25 N UNK A 1 7.455 0.250 -0.416 0.00 0.00 -0.286 N ATOM 26 C UNK A 1 8.751 0.356 0.076 0.00 0.00 +0.237 C ATOM 27 O UNK A 1 9.033 -0.154 1.165 0.00 0.00 -0.274 OA ATOM 28 C UNK A 1 6.893 1.002 -1.545 0.00 0.00 +0.135 C ATOM 29 C UNK A 1 5.451 1.333 -1.144 0.00 0.00 +0.128 C ATOM 30 N UNK A 1 4.503 1.460 -2.226 0.00 0.00 -0.247 N ATOM 31 N UNK A 1 4.886 1.416 -3.513 0.00 0.00 -0.065 NA ATOM 32 N UNK A 1 3.795 1.513 -4.261 0.00 0.00 -0.131 NA ATOM 33 C UNK A 1 2.710 1.631 -3.429 0.00 0.00 +0.120 A ATOM 34 C UNK A 1 1.329 1.734 -3.976 0.00 0.00 +0.287 C ATOM 35 O UNK A 1 0.681 2.967 -3.620 0.00 0.00 -0.486 OA ATOM 36 C UNK A 1 -0.103 2.876 -2.504 0.00 0.00 +0.121 A ATOM 37 C UNK A 1 -1.221 2.047 -2.437 0.00 0.00 +0.046 A ATOM 38 C UNK A 1 -2.003 2.028 -1.279 0.00 0.00 +0.007 A ATOM 39 C UNK A 1 -1.681 2.850 -0.188 0.00 0.00 -0.044 A ATOM 40 C UNK A 1 -2.529 2.837 1.069 0.00 0.00 +0.075 C ATOM 41 C UNK A 1 -3.733 3.825 1.084 0.00 0.00 +0.166 C ATOM 42 N UNK A 1 -4.676 3.527 0.031 0.00 0.00 -0.297 N ATOM 43 H UNK A 1 -4.328 3.696 -0.905 0.00 0.00 +0.150 HD ATOM 44 C UNK A 1 -5.687 2.613 -0.024 0.00 0.00 +0.235 C ATOM 45 C UNK A 1 -6.454 2.096 1.221 0.00 0.00 +0.163 C ATOM 46 N UNK A 1 -5.567 1.256 2.029 0.00 0.00 -0.302 N ATOM 47 H UNK A 1 -4.686 1.665 2.295 0.00 0.00 +0.150 HD ATOM 48 O UNK A 1 -5.968 2.188 -1.149 0.00 0.00 -0.274 OA ATOM 49 C UNK A 1 -0.567 3.697 -0.284 0.00 0.00 +0.007 A ATOM 50 C UNK A 1 0.208 3.720 -1.442 0.00 0.00 +0.046 A ATOM 51 C UNK A 1 3.149 1.600 -2.123 0.00 0.00 +0.137 A ATOM 52 C UNK A 1 5.097 0.195 -0.196 0.00 0.00 +0.060 C ATOM 53 O UNK A 1 5.653 -1.701 2.179 0.00 0.00 -0.274 OA ATOM 54 O UNK A 1 7.511 -2.061 -2.992 0.00 0.00 -0.274 OA ATOM 55 C UNK A 1 2.057 -3.887 0.403 0.00 0.00 +0.007 A ATOM 56 C UNK A 1 1.136 -4.673 1.098 0.00 0.00 +0.046 A ATOM 57 C UNK A 1 -5.429 -0.100 1.941 0.00 0.00 +0.234 C ATOM 58 O UNK A 1 -4.286 -0.534 2.118 0.00 0.00 -0.274 OA ATOM 59 C UNK A 1 -6.549 -2.033 -0.391 0.00 0.00 +0.112 C ATOM 60 O UNK A 1 -9.192 -0.100 1.180 0.00 0.00 -0.274 OA ENDROOT BRANCH 16 61 ATOM 61 C UNK A 1 4.592 -4.926 -2.680 0.00 0.00 +0.326 C ATOM 62 O UNK A 1 4.402 -4.943 -3.886 0.00 0.00 -0.249 OA BRANCH 61 63 ATOM 63 O UNK A 1 4.877 -6.060 -2.011 0.00 0.00 -0.479 OA ATOM 64 H UNK A 1 4.841 -6.767 -2.691 0.00 0.00 +0.295 HD ENDBRANCH 61 63 ENDBRANCH 16 61 BRANCH 41 65 ATOM 65 N UNK A 1 -3.229 5.176 0.887 0.00 0.00 -0.174 NA ATOM 66 H UNK A 1 -3.081 5.447 -0.085 0.00 0.00 +0.150 HD BRANCH 65 67 ATOM 67 S UNK A 1 -3.840 6.452 1.778 0.00 0.00 +0.034 S ATOM 68 O UNK A 1 -3.701 7.608 0.921 0.00 0.00 -0.158 OA ATOM 69 O UNK A 1 -5.121 6.064 2.318 0.00 0.00 -0.158 OA BRANCH 67 70 ATOM 70 C UNK A 1 -2.785 6.798 3.210 0.00 0.00 +0.148 C ATOM 71 C UNK A 1 -2.313 5.598 3.983 0.00 0.00 +0.029 C ATOM 72 C UNK A 1 -1.358 6.343 3.089 0.00 0.00 +0.029 C ENDBRANCH 67 70 ENDBRANCH 65 67 ENDBRANCH 41 65 BRANCH 45 73 ATOM 73 C UNK A 1 -7.111 3.195 2.060 0.00 0.00 +0.067 C BRANCH 73 74 ATOM 74 C UNK A 1 -8.233 3.906 1.342 0.00 0.00 -0.045 A ATOM 75 C UNK A 1 -7.982 5.065 0.595 0.00 0.00 +0.012 A ATOM 76 C UNK A 1 -9.010 5.720 -0.103 0.00 0.00 -0.018 A ATOM 77 C UNK A 1 -10.322 5.204 -0.047 0.00 0.00 -0.018 A ATOM 78 C UNK A 1 -11.348 5.858 -0.749 0.00 0.00 +0.008 A ATOM 79 C UNK A 1 -11.082 7.010 -1.492 0.00 0.00 +0.001 A ATOM 80 C UNK A 1 -9.789 7.521 -1.544 0.00 0.00 +0.001 A ATOM 81 C UNK A 1 -10.571 4.049 0.710 0.00 0.00 +0.009 A ATOM 82 C UNK A 1 -8.758 6.881 -0.854 0.00 0.00 +0.008 A ATOM 83 C UNK A 1 -9.537 3.406 1.395 0.00 0.00 +0.004 A ENDBRANCH 73 74 ENDBRANCH 45 73 BRANCH 20 84 ATOM 84 C UNK A 1 7.878 -4.356 -0.843 0.00 0.00 +0.067 C BRANCH 84 85 ATOM 85 C UNK A 1 9.105 -4.648 -0.011 0.00 0.00 -0.045 A ATOM 86 C UNK A 1 8.994 -5.139 1.297 0.00 0.00 +0.012 A ATOM 87 C UNK A 1 10.137 -5.404 2.072 0.00 0.00 -0.018 A ATOM 88 C UNK A 1 11.417 -5.169 1.522 0.00 0.00 -0.018 A ATOM 89 C UNK A 1 12.559 -5.440 2.294 0.00 0.00 +0.008 A ATOM 90 C UNK A 1 12.440 -5.936 3.593 0.00 0.00 +0.001 A ATOM 91 C UNK A 1 11.180 -6.162 4.138 0.00 0.00 +0.001 A ATOM 92 C UNK A 1 11.521 -4.671 0.215 0.00 0.00 +0.009 A ATOM 93 C UNK A 1 10.036 -5.898 3.383 0.00 0.00 +0.008 A ATOM 94 C UNK A 1 10.378 -4.412 -0.543 0.00 0.00 +0.004 A ENDBRANCH 84 85 ENDBRANCH 20 84 BRANCH 26 95 ATOM 95 C UNK A 1 9.810 1.181 -0.713 0.00 0.00 +0.164 C BRANCH 95 96 ATOM 96 C UNK A 1 11.012 0.346 -1.259 0.00 0.00 -0.011 C ATOM 97 C UNK A 1 11.750 -0.458 -0.171 0.00 0.00 +0.013 C ATOM 98 C UNK A 1 10.516 -0.635 -2.337 0.00 0.00 +0.013 C ATOM 99 C UNK A 1 12.032 1.295 -1.931 0.00 0.00 +0.013 C ENDBRANCH 95 96 BRANCH 95 100 ATOM 100 N UNK A 1 10.245 2.235 0.204 0.00 0.00 -0.302 N ATOM 101 H UNK A 1 11.001 2.052 0.858 0.00 0.00 +0.150 HD ATOM 102 C UNK A 1 9.441 3.303 0.538 0.00 0.00 +0.230 C ATOM 103 O UNK A 1 8.334 3.493 0.042 0.00 0.00 -0.274 OA BRANCH 102 104 ATOM 104 C UNK A 1 10.020 4.173 1.681 0.00 0.00 +0.137 C ATOM 105 C UNK A 1 9.361 5.549 1.734 0.00 0.00 +0.034 C BRANCH 104 106 ATOM 106 N UNK A 1 11.505 4.207 1.645 0.00 0.00 -0.309 NA ATOM 107 H UNK A 1 11.834 4.621 2.517 0.00 0.00 +0.122 HD ATOM 108 C ACE A 0 12.036 5.001 0.539 0.00 0.00 +0.101 C ENDBRANCH 104 106 ENDBRANCH 102 104 ENDBRANCH 95 100 ENDBRANCH 26 95 BRANCH 1 109 ATOM 109 C UNK A 1 -9.399 -1.124 -1.000 0.00 0.00 +0.164 C BRANCH 109 111 ATOM 110 C UNK A 1 -11.146 -2.633 -0.120 0.00 0.00 +0.230 C ATOM 111 N UNK A 1 -10.766 -1.360 -0.506 0.00 0.00 -0.302 N ATOM 112 H UNK A 1 -11.146 -0.594 0.040 0.00 0.00 +0.150 HD ATOM 113 O UNK A 1 -10.494 -3.635 -0.414 0.00 0.00 -0.274 OA BRANCH 110 114 ATOM 114 C UNK A 1 -12.484 -2.703 0.661 0.00 0.00 +0.137 C ATOM 115 C UNK A 1 -12.348 -2.029 2.025 0.00 0.00 +0.034 C BRANCH 114 117 ATOM 116 C UNK A 1 -14.286 -4.333 0.772 0.00 0.00 +0.101 C ATOM 117 N UNK A 1 -12.851 -4.123 0.859 0.00 0.00 -0.309 NA ATOM 118 H UNK A 1 -12.376 -4.673 0.134 0.00 0.00 +0.122 HD ENDBRANCH 114 117 ENDBRANCH 110 114 ENDBRANCH 109 111 BRANCH 109 119 ATOM 119 C UNK A 1 -9.367 -0.068 -2.148 0.00 0.00 -0.011 C ATOM 120 C UNK A 1 -9.669 1.354 -1.649 0.00 0.00 +0.013 C ATOM 121 C UNK A 1 -10.414 -0.431 -3.226 0.00 0.00 +0.013 C ATOM 122 C UNK A 1 -7.987 -0.072 -2.831 0.00 0.00 +0.013 C ENDBRANCH 109 119 ENDBRANCH 1 109 TORSDOF 19