REMARK Name = BDB061507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.642 -1.415 0.292 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.846 -0.227 0.921 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.045 -0.415 1.839 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.096 1.027 0.433 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.553 1.146 -0.468 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.497 2.249 0.972 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.121 2.582 0.318 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -2.979 2.583 -0.908 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.118 2.992 1.163 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.152 2.742 2.143 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -1.228 4.114 0.821 0.00 0.00 +0.163 C ATOM 12 C LIG 1 0.172 3.850 1.425 0.00 0.00 +0.234 C ATOM 13 O LIG 1 0.319 3.111 2.399 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 1.283 4.453 0.875 0.00 0.00 -0.302 N ATOM 15 H LIG 1 2.123 4.121 1.353 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 1.369 5.860 0.443 0.00 0.00 +0.159 C ATOM 17 C LIG 1 2.403 6.157 -0.679 0.00 0.00 +0.237 C ATOM 18 O LIG 1 3.099 7.176 -0.642 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 2.407 5.391 -1.823 0.00 0.00 -0.288 N ATOM 20 C LIG 1 1.819 4.062 -2.062 0.00 0.00 +0.162 C ATOM 21 C LIG 1 1.736 3.981 -3.593 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.928 4.810 -4.065 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.737 2.922 -1.548 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.360 1.757 -1.460 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.045 3.306 -1.363 0.00 0.00 -0.302 N ATOM 26 H LIG 1 4.190 4.300 -1.194 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.113 2.409 -0.925 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.398 2.693 0.566 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.966 3.713 1.118 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.205 1.860 1.285 0.00 0.00 -0.302 N ATOM 31 H LIG 1 6.291 2.146 2.264 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.547 0.449 1.033 0.00 0.00 +0.169 C ATOM 33 C LIG 1 6.565 -0.229 2.421 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.670 0.446 3.450 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.607 -1.586 2.534 0.00 0.00 -0.302 N ATOM 36 H LIG 1 6.496 -1.858 3.510 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.120 -2.605 1.589 0.00 0.00 +0.159 C ATOM 38 C LIG 1 4.670 -2.970 1.980 0.00 0.00 +0.234 C ATOM 39 O LIG 1 4.252 -2.814 3.129 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 3.823 -3.524 1.064 0.00 0.00 -0.305 N ATOM 41 H LIG 1 2.904 -3.706 1.458 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.981 -3.632 -0.383 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.898 -4.795 -0.757 0.00 0.00 +0.231 C ATOM 44 O LIG 1 6.024 -4.606 -1.231 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 4.509 -6.065 -0.484 0.00 0.00 -0.305 N ATOM 46 H LIG 1 5.248 -6.764 -0.609 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.197 -6.581 -0.159 0.00 0.00 +0.200 C ATOM 48 C LIG 1 3.235 -8.116 -0.116 0.00 0.00 +0.231 C ATOM 49 O LIG 1 4.281 -8.746 0.061 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 2.083 -8.838 -0.231 0.00 0.00 -0.302 N ATOM 51 H LIG 1 2.286 -9.830 -0.300 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.764 -8.419 -0.733 0.00 0.00 +0.168 C ATOM 53 C LIG 1 0.102 -7.331 0.126 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.635 -7.770 0.542 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.356 -6.093 0.622 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.662 -5.579 -0.782 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -1.932 -5.847 -1.746 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.725 -4.777 -1.046 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -3.765 -4.543 -2.031 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.924 -4.458 -0.272 0.00 0.00 +0.159 C ATOM 61 C LIG 1 -4.643 -3.605 0.981 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -3.788 -3.908 1.812 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 3.010 5.926 -3.039 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -5.473 -2.541 1.237 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -5.208 -2.187 2.156 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.863 -8.067 -2.233 0.00 0.00 +0.232 C ATOM 67 O LIG 1 1.914 -8.125 -2.874 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -0.283 -7.714 -2.876 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -1.028 -7.228 -2.373 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -0.164 -7.404 -3.830 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 60 71 ATOM 71 C LIG 1 -5.778 -5.684 0.105 0.00 0.00 +0.036 C BRANCH 71 72 ATOM 72 C LIG 1 -6.390 -6.378 -1.115 0.00 0.00 +0.037 C BRANCH 72 73 ATOM 73 C LIG 1 -7.282 -7.518 -0.694 0.00 0.00 -0.047 A ATOM 74 C LIG 1 -6.732 -8.763 -0.347 0.00 0.00 +0.007 A ATOM 75 C LIG 1 -7.551 -9.809 0.090 0.00 0.00 +0.045 A ATOM 76 C LIG 1 -8.924 -9.609 0.179 0.00 0.00 +0.117 A ATOM 77 C LIG 1 -9.489 -8.384 -0.161 0.00 0.00 +0.045 A ATOM 78 C LIG 1 -8.669 -7.340 -0.598 0.00 0.00 +0.007 A BRANCH 76 79 ATOM 79 O LIG 1 -9.758 -10.598 0.613 0.00 0.00 -0.507 OA ATOM 80 H LIG 1 -9.226 -11.383 0.815 0.00 0.00 +0.292 HD ENDBRANCH 76 79 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 60 71 BRANCH 37 81 ATOM 81 C LIG 1 7.021 -3.849 1.675 0.00 0.00 +0.033 C BRANCH 81 82 ATOM 82 C LIG 1 8.276 -3.696 0.804 0.00 0.00 +0.023 C BRANCH 82 83 ATOM 83 C LIG 1 9.095 -4.984 0.662 0.00 0.00 +0.115 C BRANCH 83 84 ATOM 84 N LIG 1 8.360 -5.999 -0.073 0.00 0.00 -0.356 N ATOM 85 H LIG 1 7.710 -5.584 -0.748 0.00 0.00 +0.162 HD BRANCH 84 86 ATOM 86 C LIG 1 7.809 -7.107 0.476 0.00 0.00 +0.188 C ATOM 87 N LIG 1 8.047 -7.654 1.609 0.00 0.00 -0.269 NA ATOM 88 H LIG 1 8.805 -7.170 2.078 0.00 0.00 +0.190 HD BRANCH 86 89 ATOM 89 N LIG 1 6.883 -7.639 -0.341 0.00 0.00 -0.370 N ATOM 90 H LIG 1 6.492 -8.493 0.071 0.00 0.00 +0.159 HD ATOM 91 H LIG 1 7.256 -7.850 -1.260 0.00 0.00 +0.159 HD ENDBRANCH 86 89 ENDBRANCH 84 86 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 37 81 BRANCH 32 92 ATOM 92 C LIG 1 7.952 0.320 0.428 0.00 0.00 +0.152 C BRANCH 92 93 ATOM 93 C LIG 1 7.943 -0.547 -0.802 0.00 0.00 +0.307 C ATOM 94 O LIG 1 6.929 -0.884 -1.397 0.00 0.00 -0.251 OA BRANCH 93 95 ATOM 95 O LIG 1 9.181 -0.892 -1.217 0.00 0.00 -0.481 OA ATOM 96 H LIG 1 9.908 -0.516 -0.686 0.00 0.00 +0.295 HD ENDBRANCH 93 95 ENDBRANCH 92 93 ENDBRANCH 32 92 BRANCH 27 97 ATOM 97 C LIG 1 6.327 2.589 -1.848 0.00 0.00 +0.032 C BRANCH 97 98 ATOM 98 C LIG 1 7.338 3.701 -1.520 0.00 0.00 +0.003 C BRANCH 98 99 ATOM 99 C LIG 1 6.789 5.125 -1.654 0.00 0.00 +0.015 C BRANCH 99 100 ATOM 100 C LIG 1 7.843 6.214 -1.422 0.00 0.00 +0.077 C BRANCH 100 101 ATOM 101 N LIG 1 8.886 6.209 -2.442 0.00 0.00 -0.330 NA ATOM 102 H LIG 1 9.448 5.361 -2.370 0.00 0.00 +0.118 HD ATOM 103 H LIG 1 9.526 6.987 -2.268 0.00 0.00 +0.118 HD ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 27 97 BRANCH 16 104 ATOM 104 C LIG 1 1.624 6.724 1.709 0.00 0.00 +0.033 C BRANCH 104 105 ATOM 105 C LIG 1 1.502 8.252 1.587 0.00 0.00 +0.023 C BRANCH 105 106 ATOM 106 C LIG 1 0.142 8.740 1.093 0.00 0.00 +0.115 C BRANCH 106 107 ATOM 107 N LIG 1 0.118 10.194 1.079 0.00 0.00 -0.356 N ATOM 108 H LIG 1 0.952 10.584 0.657 0.00 0.00 +0.162 HD BRANCH 107 109 ATOM 109 C LIG 1 -1.002 10.909 0.832 0.00 0.00 +0.188 C ATOM 110 N LIG 1 -1.027 12.041 0.229 0.00 0.00 -0.269 NA ATOM 111 H LIG 1 -0.079 12.307 -0.040 0.00 0.00 +0.190 HD BRANCH 109 112 ATOM 112 N LIG 1 -2.152 10.382 1.289 0.00 0.00 -0.370 N ATOM 113 H LIG 1 -2.069 10.084 2.252 0.00 0.00 +0.159 HD ATOM 114 H LIG 1 -2.886 11.086 1.210 0.00 0.00 +0.159 HD ENDBRANCH 109 112 ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 16 104 BRANCH 11 115 ATOM 115 C LIG 1 -1.853 5.406 1.397 0.00 0.00 +0.067 C BRANCH 115 116 ATOM 116 C LIG 1 -2.968 5.984 0.554 0.00 0.00 -0.045 A ATOM 117 C LIG 1 -2.703 6.515 -0.715 0.00 0.00 +0.004 A ATOM 118 C LIG 1 -3.733 7.045 -1.491 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -5.044 7.038 -1.017 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -5.319 6.524 0.247 0.00 0.00 +0.000 A ATOM 121 C LIG 1 -4.287 6.011 1.034 0.00 0.00 +0.004 A ENDBRANCH 115 116 ENDBRANCH 11 115 BRANCH 6 122 ATOM 122 C LIG 1 -4.585 2.403 2.502 0.00 0.00 +0.033 C BRANCH 122 123 ATOM 123 C LIG 1 -5.973 2.209 3.141 0.00 0.00 +0.023 C BRANCH 123 124 ATOM 124 C LIG 1 -7.085 3.080 2.547 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 N LIG 1 -7.666 2.442 1.376 0.00 0.00 -0.356 N ATOM 126 H LIG 1 -7.250 1.537 1.192 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 C LIG 1 -7.886 3.078 0.208 0.00 0.00 +0.188 C ATOM 128 N LIG 1 -7.545 2.517 -0.896 0.00 0.00 -0.269 NA ATOM 129 H LIG 1 -7.772 3.150 -1.668 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 N LIG 1 -8.493 4.273 0.309 0.00 0.00 -0.370 N ATOM 131 H LIG 1 -9.145 4.303 1.087 0.00 0.00 +0.159 HD ATOM 132 H LIG 1 -8.929 4.595 -0.545 0.00 0.00 +0.159 HD ENDBRANCH 127 130 ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 6 122 BRANCH 1 133 ATOM 133 C LIG 1 -7.130 -1.067 0.094 0.00 0.00 +0.034 C BRANCH 133 135 ATOM 134 C LIG 1 -9.042 -1.444 -1.512 0.00 0.00 +0.007 C ATOM 135 C LIG 1 -7.965 -2.127 -0.657 0.00 0.00 -0.015 C ATOM 136 C LIG 1 -8.642 -3.101 0.304 0.00 0.00 +0.007 C ENDBRANCH 133 135 ENDBRANCH 1 133 TORSDOF 35