REMARK Name = BDB061748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -1.059 2.014 -1.642 0.00 0.00 +0.160 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 1 -3.231 3.254 -1.177 0.00 0.00 -0.305 N ATOM 3 H UNK A 1 -4.237 3.153 -1.056 0.00 0.00 +0.149 HD ATOM 4 C UNK A 1 -2.572 2.064 -1.293 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 -3.241 1.041 -1.128 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 1 -2.675 4.562 -0.831 0.00 0.00 +0.200 C BRANCH 6 9 ATOM 7 N UNK A 1 -4.088 4.281 1.151 0.00 0.00 -0.303 N ATOM 8 H UNK A 1 -3.814 3.326 0.925 0.00 0.00 +0.149 HD ATOM 9 C UNK A 1 -3.366 5.192 0.393 0.00 0.00 +0.231 C ATOM 10 O UNK A 1 -3.195 6.361 0.722 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C UNK A 1 -4.168 4.492 2.607 0.00 0.00 +0.159 C BRANCH 11 14 ATOM 12 N UNK A 1 -2.855 3.499 4.484 0.00 0.00 -0.302 N ATOM 13 H UNK A 1 -3.535 3.908 5.114 0.00 0.00 +0.150 HD ATOM 14 C UNK A 1 -2.938 3.704 3.132 0.00 0.00 +0.234 C ATOM 15 O UNK A 1 -2.090 3.252 2.350 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C UNK A 1 -1.837 2.615 5.045 0.00 0.00 +0.169 C BRANCH 16 19 ATOM 17 N UNK A 1 -3.187 0.493 4.896 0.00 0.00 -0.302 N ATOM 18 H UNK A 1 -3.618 -0.241 5.457 0.00 0.00 +0.150 HD ATOM 19 C UNK A 1 -2.538 1.410 5.679 0.00 0.00 +0.234 C ATOM 20 O UNK A 1 -2.588 1.250 6.902 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C UNK A 1 -3.014 0.163 3.465 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 N UNK A 1 -5.151 0.016 2.246 0.00 0.00 -0.302 N ATOM 23 H UNK A 1 -4.846 0.829 1.725 0.00 0.00 +0.150 HD ATOM 24 C UNK A 1 -4.271 -0.641 3.074 0.00 0.00 +0.234 C ATOM 25 O UNK A 1 -4.505 -1.749 3.563 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C UNK A 1 -6.510 -0.481 1.977 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C UNK A 1 -7.208 -0.739 3.350 0.00 0.00 +0.234 C ATOM 28 N UNK A 1 -7.534 -2.036 3.651 0.00 0.00 -0.302 N ATOM 29 H UNK A 1 -7.345 -2.778 2.996 0.00 0.00 +0.150 HD ATOM 30 O UNK A 1 -7.338 0.175 4.172 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C UNK A 1 -7.930 -2.471 4.994 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C UNK A 1 -7.111 -3.748 5.351 0.00 0.00 +0.234 C ATOM 33 N UNK A 1 -5.856 -3.761 4.789 0.00 0.00 -0.302 N ATOM 34 H UNK A 1 -5.566 -2.924 4.269 0.00 0.00 +0.150 HD ATOM 35 O UNK A 1 -7.510 -4.594 6.141 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C UNK A 1 -4.918 -4.882 4.741 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 C UNK A 1 -5.352 -5.813 3.591 0.00 0.00 +0.234 C ATOM 38 N UNK A 1 -4.751 -5.765 2.369 0.00 0.00 -0.302 N ATOM 39 H UNK A 1 -5.212 -6.426 1.764 0.00 0.00 +0.150 HD ATOM 40 O UNK A 1 -6.317 -6.582 3.668 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C UNK A 1 -3.398 -5.324 2.000 0.00 0.00 +0.159 C BRANCH 41 42 ATOM 42 C UNK A 1 -3.151 -4.985 0.480 0.00 0.00 +0.237 C ATOM 43 N UNK A 1 -3.899 -5.588 -0.527 0.00 0.00 -0.288 N ATOM 44 C UNK A 1 -3.620 -5.258 -1.941 0.00 0.00 +0.162 C ATOM 45 C UNK A 1 -4.409 -6.324 -2.720 0.00 0.00 +0.033 C ATOM 46 C UNK A 1 -4.384 -7.521 -1.794 0.00 0.00 +0.021 C ATOM 47 C UNK A 1 -4.551 -6.890 -0.425 0.00 0.00 +0.109 C ATOM 48 O UNK A 1 -2.212 -4.235 0.185 0.00 0.00 -0.274 OA BRANCH 44 49 ATOM 49 C UNK A 1 -3.949 -3.802 -2.433 0.00 0.00 +0.234 C ATOM 50 N UNK A 1 -4.066 -3.671 -3.814 0.00 0.00 -0.302 N ATOM 51 H UNK A 1 -3.822 -4.505 -4.329 0.00 0.00 +0.150 HD ATOM 52 O UNK A 1 -4.041 -2.825 -1.704 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 C UNK A 1 -3.648 -2.422 -4.488 0.00 0.00 +0.159 C BRANCH 53 54 ATOM 54 C UNK A 1 -4.419 -1.118 -4.182 0.00 0.00 +0.234 C ATOM 55 N UNK A 1 -5.787 -1.240 -4.152 0.00 0.00 -0.302 N ATOM 56 H UNK A 1 -6.159 -2.098 -3.751 0.00 0.00 +0.150 HD ATOM 57 O UNK A 1 -3.855 -0.024 -4.248 0.00 0.00 -0.274 OA BRANCH 55 58 ATOM 58 C UNK A 1 -6.646 -0.050 -4.199 0.00 0.00 +0.159 C BRANCH 58 59 ATOM 59 C UNK A 1 -6.719 0.505 -2.764 0.00 0.00 +0.231 C ATOM 60 O UNK A 1 -7.563 0.172 -1.939 0.00 0.00 -0.274 OA ATOM 61 N UNK A 1 -5.653 1.300 -2.412 0.00 0.00 -0.328 N ATOM 62 H UNK A 1 -4.949 1.420 -3.144 0.00 0.00 +0.145 HD ATOM 63 H UNK A 1 -5.171 0.954 -1.575 0.00 0.00 +0.145 HD ENDBRANCH 58 59 BRANCH 58 64 ATOM 64 C UNK A 1 -8.005 -0.420 -4.806 0.00 0.00 +0.034 C BRANCH 64 65 ATOM 65 C UNK A 1 -8.734 0.720 -5.556 0.00 0.00 -0.015 C ATOM 66 C UNK A 1 -8.992 1.942 -4.683 0.00 0.00 +0.007 C ATOM 67 C UNK A 1 -8.011 1.120 -6.844 0.00 0.00 +0.007 C ENDBRANCH 64 65 ENDBRANCH 58 64 ENDBRANCH 55 58 ENDBRANCH 53 54 BRANCH 53 68 ATOM 68 C UNK A 1 -3.728 -2.671 -6.012 0.00 0.00 +0.043 C BRANCH 68 69 ATOM 69 C UNK A 1 -3.190 -1.543 -6.889 0.00 0.00 +0.123 C BRANCH 69 70 ATOM 70 C UNK A 1 -3.341 -1.924 -8.338 0.00 0.00 +0.305 C ATOM 71 O UNK A 1 -2.960 -2.967 -8.838 0.00 0.00 -0.251 OA BRANCH 70 72 ATOM 72 O UNK A 1 -4.007 -0.995 -9.052 0.00 0.00 -0.481 OA ATOM 73 H UNK A 1 -4.027 -1.335 -9.973 0.00 0.00 +0.295 HD ENDBRANCH 70 72 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 53 68 ENDBRANCH 50 53 ENDBRANCH 44 49 ENDBRANCH 41 42 BRANCH 41 74 ATOM 74 C UNK A 1 -2.351 -6.361 2.482 0.00 0.00 +0.034 C BRANCH 74 75 ATOM 75 C UNK A 1 -1.288 -5.789 3.442 0.00 0.00 -0.015 C ATOM 76 C UNK A 1 -0.408 -6.925 3.977 0.00 0.00 +0.007 C ATOM 77 C UNK A 1 -0.404 -4.724 2.792 0.00 0.00 +0.007 C ENDBRANCH 74 75 ENDBRANCH 41 74 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 78 ATOM 78 C UNK A 1 -4.624 -5.562 6.090 0.00 0.00 +0.043 C BRANCH 78 79 ATOM 79 C UNK A 1 -5.391 -6.843 6.410 0.00 0.00 +0.123 C BRANCH 79 80 ATOM 80 C UNK A 1 -5.136 -7.290 7.828 0.00 0.00 +0.305 C ATOM 81 O UNK A 1 -5.976 -7.546 8.675 0.00 0.00 -0.251 OA BRANCH 80 82 ATOM 82 O UNK A 1 -3.829 -7.490 8.092 0.00 0.00 -0.481 OA ATOM 83 H UNK A 1 -3.855 -7.782 9.027 0.00 0.00 +0.295 HD ENDBRANCH 80 82 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 36 78 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 84 ATOM 84 C UNK A 1 -9.444 -2.724 5.057 0.00 0.00 +0.032 C BRANCH 84 85 ATOM 85 C UNK A 1 -10.260 -1.454 4.783 0.00 0.00 +0.003 C BRANCH 85 86 ATOM 86 C UNK A 1 -11.754 -1.690 4.994 0.00 0.00 +0.015 C BRANCH 86 87 ATOM 87 C UNK A 1 -12.557 -0.423 4.687 0.00 0.00 +0.077 C BRANCH 87 88 ATOM 88 N UNK A 1 -13.987 -0.692 4.786 0.00 0.00 -0.330 NA ATOM 89 H UNK A 1 -14.254 -1.348 4.050 0.00 0.00 +0.118 HD ATOM 90 H UNK A 1 -14.511 0.161 4.603 0.00 0.00 +0.118 HD ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 31 84 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 91 ATOM 91 C UNK A 1 -6.603 -1.504 0.812 0.00 0.00 +0.015 C ATOM 92 C UNK A 1 -5.694 -2.721 0.943 0.00 0.00 +0.010 C BRANCH 91 94 ATOM 93 C UNK A 1 -8.251 -2.773 -0.730 0.00 0.00 +0.004 C ATOM 94 C UNK A 1 -8.070 -1.884 0.497 0.00 0.00 +0.002 C ENDBRANCH 91 94 ENDBRANCH 26 91 ENDBRANCH 22 26 ENDBRANCH 21 24 BRANCH 21 95 ATOM 95 C UNK A 1 -1.764 -0.698 3.250 0.00 0.00 +0.033 C BRANCH 95 96 ATOM 96 C UNK A 1 -0.705 0.020 2.412 0.00 0.00 +0.023 C BRANCH 96 97 ATOM 97 C UNK A 1 0.648 -0.678 2.523 0.00 0.00 +0.115 C BRANCH 97 98 ATOM 98 N UNK A 1 1.699 0.164 1.999 0.00 0.00 -0.356 N ATOM 99 H UNK A 1 1.586 0.406 1.014 0.00 0.00 +0.162 HD BRANCH 98 100 ATOM 100 C UNK A 1 2.230 1.204 2.688 0.00 0.00 +0.188 C ATOM 101 N UNK A 1 2.022 1.472 3.925 0.00 0.00 -0.269 NA ATOM 102 H UNK A 1 2.618 2.287 4.152 0.00 0.00 +0.190 HD BRANCH 100 103 ATOM 103 N UNK A 1 2.978 1.978 1.892 0.00 0.00 -0.370 N ATOM 104 H UNK A 1 3.581 1.462 1.246 0.00 0.00 +0.159 HD ATOM 105 H UNK A 1 3.460 2.769 2.302 0.00 0.00 +0.159 HD ENDBRANCH 100 103 ENDBRANCH 98 100 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 21 95 ENDBRANCH 17 21 ENDBRANCH 16 19 BRANCH 16 106 ATOM 106 C UNK A 1 -0.935 3.344 6.044 0.00 0.00 +0.152 C BRANCH 106 107 ATOM 107 C UNK A 1 -0.028 4.311 5.336 0.00 0.00 +0.307 C ATOM 108 O UNK A 1 -0.142 5.534 5.391 0.00 0.00 -0.251 OA BRANCH 107 109 ATOM 109 O UNK A 1 0.905 3.742 4.550 0.00 0.00 -0.481 OA ATOM 110 H UNK A 1 0.837 2.778 4.370 0.00 0.00 +0.295 HD ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 16 106 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 111 ATOM 111 C UNK A 1 -5.478 3.922 3.172 0.00 0.00 +0.034 C BRANCH 111 112 ATOM 112 C UNK A 1 -6.767 4.515 2.575 0.00 0.00 -0.015 C ATOM 113 C UNK A 1 -6.881 6.019 2.829 0.00 0.00 +0.007 C ATOM 114 C UNK A 1 -7.988 3.798 3.156 0.00 0.00 +0.007 C ENDBRANCH 111 112 ENDBRANCH 11 111 ENDBRANCH 7 11 ENDBRANCH 6 9 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 115 ATOM 115 N UNK A 1 -0.664 0.620 -1.914 0.00 0.00 -0.302 N ATOM 116 H UNK A 1 -1.262 0.096 -2.547 0.00 0.00 +0.150 HD ATOM 117 C UNK A 1 0.484 0.047 -1.427 0.00 0.00 +0.234 C ATOM 118 O UNK A 1 1.221 0.634 -0.629 0.00 0.00 -0.274 OA BRANCH 117 119 ATOM 119 C UNK A 1 0.892 -1.331 -2.002 0.00 0.00 +0.159 C BRANCH 119 120 ATOM 120 N UNK A 1 2.023 -1.853 -1.209 0.00 0.00 -0.302 N ATOM 121 H UNK A 1 2.323 -1.241 -0.457 0.00 0.00 +0.150 HD ATOM 122 C UNK A 1 3.020 -2.606 -1.798 0.00 0.00 +0.234 C ATOM 123 O UNK A 1 3.037 -2.819 -3.011 0.00 0.00 -0.274 OA BRANCH 122 124 ATOM 124 C UNK A 1 4.075 -3.236 -0.841 0.00 0.00 +0.162 C BRANCH 124 125 ATOM 125 N UNK A 1 3.972 -2.826 0.568 0.00 0.00 -0.302 N ATOM 126 H UNK A 1 3.218 -2.234 0.894 0.00 0.00 +0.150 HD ATOM 127 C UNK A 1 5.027 -3.023 1.430 0.00 0.00 +0.234 C ATOM 128 O UNK A 1 6.089 -3.527 1.067 0.00 0.00 -0.274 OA BRANCH 127 129 ATOM 129 C UNK A 1 4.805 -2.580 2.895 0.00 0.00 +0.161 C BRANCH 129 130 ATOM 130 N UNK A 1 4.538 -1.136 2.894 0.00 0.00 -0.302 N ATOM 131 H UNK A 1 4.405 -0.820 3.852 0.00 0.00 +0.150 HD ATOM 132 C UNK A 1 5.453 -0.300 2.271 0.00 0.00 +0.234 C ATOM 133 O UNK A 1 5.155 0.192 1.183 0.00 0.00 -0.274 OA BRANCH 132 134 ATOM 134 C UNK A 1 6.837 -0.153 2.919 0.00 0.00 +0.159 C BRANCH 134 135 ATOM 135 N UNK A 1 7.702 -1.117 2.239 0.00 0.00 -0.302 N ATOM 136 H UNK A 1 7.614 -1.208 1.226 0.00 0.00 +0.150 HD ATOM 137 C UNK A 1 8.550 -1.954 2.935 0.00 0.00 +0.236 C ATOM 138 O UNK A 1 8.800 -1.780 4.131 0.00 0.00 -0.274 OA BRANCH 137 139 ATOM 139 C UNK A 1 9.168 -3.095 2.102 0.00 0.00 +0.184 C BRANCH 139 140 ATOM 140 N UNK A 1 10.189 -2.567 1.191 0.00 0.00 -0.301 N ATOM 141 H UNK A 1 10.985 -2.100 1.618 0.00 0.00 +0.150 HD ATOM 142 C UNK A 1 10.165 -2.439 -0.169 0.00 0.00 +0.234 C ATOM 143 O UNK A 1 11.156 -1.932 -0.709 0.00 0.00 -0.274 OA BRANCH 142 144 ATOM 144 C UNK A 1 8.974 -2.969 -1.012 0.00 0.00 +0.160 C BRANCH 144 145 ATOM 145 N UNK A 1 8.861 -2.102 -2.195 0.00 0.00 -0.302 N ATOM 146 H UNK A 1 9.487 -2.305 -2.963 0.00 0.00 +0.150 HD ATOM 147 C UNK A 1 8.349 -0.827 -2.082 0.00 0.00 +0.234 C ATOM 148 O UNK A 1 7.889 -0.421 -1.011 0.00 0.00 -0.274 OA BRANCH 147 149 ATOM 149 C UNK A 1 8.345 0.032 -3.380 0.00 0.00 +0.159 C BRANCH 149 150 ATOM 150 N UNK A 1 7.432 1.141 -3.078 0.00 0.00 -0.302 N ATOM 151 H UNK A 1 7.292 1.320 -2.088 0.00 0.00 +0.150 HD ATOM 152 C UNK A 1 6.580 1.708 -4.008 0.00 0.00 +0.234 C ATOM 153 O UNK A 1 6.676 1.537 -5.218 0.00 0.00 -0.274 OA BRANCH 152 154 ATOM 154 C UNK A 1 5.429 2.504 -3.351 0.00 0.00 +0.161 C BRANCH 154 155 ATOM 155 N UNK A 1 4.848 3.547 -4.205 0.00 0.00 -0.302 N ATOM 156 H UNK A 1 4.651 3.295 -5.167 0.00 0.00 +0.150 HD ATOM 157 C UNK A 1 4.116 4.528 -3.569 0.00 0.00 +0.235 C ATOM 158 O UNK A 1 4.388 4.889 -2.418 0.00 0.00 -0.274 OA BRANCH 157 159 ATOM 159 C UNK A 1 2.869 5.040 -4.316 0.00 0.00 +0.176 C ATOM 160 N UNK A 1 3.183 5.629 -5.614 0.00 0.00 -0.301 N ATOM 161 H UNK A 1 3.044 5.018 -6.412 0.00 0.00 +0.150 HD ATOM 162 C UNK A 1 3.617 6.849 -6.026 0.00 0.00 +0.234 C ATOM 163 O UNK A 1 3.685 6.987 -7.251 0.00 0.00 -0.274 OA ATOM 164 C UNK A 1 3.845 8.030 -5.061 0.00 0.00 +0.159 C ATOM 165 N UNK A 1 4.686 7.708 -3.909 0.00 0.00 -0.302 N ATOM 166 H UNK A 1 5.574 7.266 -4.145 0.00 0.00 +0.150 HD ATOM 167 C UNK A 1 4.815 8.360 -2.710 0.00 0.00 +0.234 C ATOM 168 O UNK A 1 5.930 8.290 -2.174 0.00 0.00 -0.274 OA ATOM 169 C UNK A 1 3.627 9.028 -1.943 0.00 0.00 +0.169 C ATOM 170 N UNK A 1 2.521 9.465 -2.830 0.00 0.00 -0.303 N ATOM 171 H UNK A 1 2.950 10.143 -3.457 0.00 0.00 +0.149 HD ATOM 172 C UNK A 0 1.417 10.150 -2.404 0.00 0.00 +0.216 C ATOM 173 O UNK A 0 1.358 11.353 -2.656 0.00 0.00 -0.276 OA ATOM 174 C UNK A 0 0.239 9.395 -1.828 0.00 0.00 +0.123 C ATOM 175 C UNK A 0 -0.456 8.533 -2.905 0.00 0.00 +0.146 C ATOM 176 C UNK A 0 0.056 7.083 -2.771 0.00 0.00 +0.230 C ATOM 177 O UNK A 0 -0.253 6.374 -1.808 0.00 0.00 -0.274 OA ATOM 178 N UNK A 0 0.905 6.633 -3.775 0.00 0.00 -0.312 N ATOM 179 H UNK A 0 1.093 7.305 -4.506 0.00 0.00 +0.149 HD ATOM 180 C UNK A 1 2.025 5.837 -3.312 0.00 0.00 +0.136 C BRANCH 175 181 ATOM 181 N UNK A 0 -1.923 8.494 -2.714 0.00 0.00 -0.320 NA ATOM 182 H UNK A 0 -2.262 9.436 -2.504 0.00 0.00 +0.119 HD ATOM 183 H UNK A 0 -2.100 7.975 -1.845 0.00 0.00 +0.119 HD ENDBRANCH 175 181 BRANCH 164 184 ATOM 184 C UNK A 1 4.355 9.297 -5.784 0.00 0.00 +0.043 C BRANCH 184 185 ATOM 185 C UNK A 1 5.681 9.127 -6.534 0.00 0.00 +0.123 C BRANCH 185 186 ATOM 186 C UNK A 1 5.518 9.127 -8.038 0.00 0.00 +0.305 C ATOM 187 O UNK A 1 4.653 9.691 -8.686 0.00 0.00 -0.251 OA BRANCH 186 188 ATOM 188 O UNK A 1 6.522 8.468 -8.645 0.00 0.00 -0.481 OA ATOM 189 H UNK A 1 6.326 8.545 -9.599 0.00 0.00 +0.295 HD ENDBRANCH 186 188 ENDBRANCH 185 186 ENDBRANCH 184 185 ENDBRANCH 164 184 BRANCH 169 190 ATOM 190 C UNK A 1 3.230 8.106 -0.785 0.00 0.00 +0.152 C BRANCH 190 191 ATOM 191 C UNK A 1 3.103 8.849 0.515 0.00 0.00 +0.307 C ATOM 192 O UNK A 1 3.647 9.895 0.822 0.00 0.00 -0.251 OA BRANCH 191 193 ATOM 193 O UNK A 1 2.292 8.215 1.376 0.00 0.00 -0.481 OA ATOM 194 H UNK A 1 2.345 8.741 2.206 0.00 0.00 +0.295 HD ENDBRANCH 191 193 ENDBRANCH 190 191 ENDBRANCH 169 190 ENDBRANCH 157 159 ENDBRANCH 154 155 BRANCH 154 195 ATOM 195 C UNK A 1 4.280 1.561 -2.881 0.00 0.00 +0.012 C ATOM 196 C UNK A 1 4.720 0.603 -1.782 0.00 0.00 +0.009 C ATOM 197 C UNK A 1 3.648 0.781 -4.038 0.00 0.00 +0.009 C ENDBRANCH 154 195 ENDBRANCH 152 154 ENDBRANCH 149 150 BRANCH 149 198 ATOM 198 C UNK A 1 9.721 0.575 -3.786 0.00 0.00 +0.034 C BRANCH 198 199 ATOM 199 C UNK A 1 10.712 -0.419 -4.422 0.00 0.00 -0.015 C ATOM 200 C UNK A 1 10.143 -1.135 -5.646 0.00 0.00 +0.007 C ATOM 201 C UNK A 1 11.998 0.322 -4.811 0.00 0.00 +0.007 C ENDBRANCH 198 199 ENDBRANCH 149 198 ENDBRANCH 147 149 ENDBRANCH 144 145 BRANCH 144 202 ATOM 202 C UNK A 1 9.189 -4.414 -1.489 0.00 0.00 +0.042 C BRANCH 202 203 ATOM 203 C UNK A 1 8.828 -5.460 -0.439 0.00 0.00 +0.071 C BRANCH 203 204 ATOM 204 S UNK A 1 9.081 -7.135 -1.118 0.00 0.00 -0.164 S ATOM 205 C UNK A 1 8.614 -8.084 0.347 0.00 0.00 +0.084 C ENDBRANCH 203 204 ENDBRANCH 202 203 ENDBRANCH 144 202 ENDBRANCH 142 144 ENDBRANCH 139 140 BRANCH 139 206 ATOM 206 C UNK A 1 9.737 -4.208 2.999 0.00 0.00 +0.187 C BRANCH 206 207 ATOM 207 O UNK A 1 8.746 -5.225 3.178 0.00 0.00 -0.393 OA ATOM 208 H UNK A 1 9.185 -6.043 3.476 0.00 0.00 +0.209 HD ENDBRANCH 206 207 ENDBRANCH 139 206 ENDBRANCH 137 139 ENDBRANCH 134 135 BRANCH 134 209 ATOM 209 C UNK A 1 7.389 1.273 2.764 0.00 0.00 +0.034 C BRANCH 209 210 ATOM 210 C UNK A 1 6.515 2.366 3.411 0.00 0.00 -0.015 C ATOM 211 C UNK A 1 6.415 2.221 4.931 0.00 0.00 +0.007 C ATOM 212 C UNK A 1 7.043 3.755 3.048 0.00 0.00 +0.007 C ENDBRANCH 209 210 ENDBRANCH 134 209 ENDBRANCH 132 134 ENDBRANCH 129 130 BRANCH 129 213 ATOM 213 C UNK A 1 3.636 -3.373 3.534 0.00 0.00 +0.012 C ATOM 214 C UNK A 1 3.925 -4.883 3.543 0.00 0.00 +0.009 C ATOM 215 C UNK A 1 3.336 -2.916 4.971 0.00 0.00 +0.009 C ENDBRANCH 129 213 ENDBRANCH 127 129 ENDBRANCH 124 125 BRANCH 124 216 ATOM 216 C UNK A 1 4.075 -4.800 -0.934 0.00 0.00 +0.015 C ATOM 217 C UNK A 1 2.679 -5.392 -0.707 0.00 0.00 +0.010 C BRANCH 216 218 ATOM 218 C UNK A 1 4.723 -5.312 -2.239 0.00 0.00 +0.002 C ATOM 219 C UNK A 1 4.992 -6.813 -2.222 0.00 0.00 +0.004 C ENDBRANCH 216 218 ENDBRANCH 124 216 ENDBRANCH 122 124 ENDBRANCH 119 120 BRANCH 119 220 ATOM 220 C UNK A 1 -0.241 -2.372 -2.043 0.00 0.00 +0.043 C BRANCH 220 221 ATOM 221 C UNK A 1 -0.017 -3.467 -3.093 0.00 0.00 +0.123 C BRANCH 221 222 ATOM 222 C UNK A 1 -0.015 -2.939 -4.502 0.00 0.00 +0.305 C ATOM 223 O UNK A 1 -0.335 -1.818 -4.854 0.00 0.00 -0.251 OA BRANCH 222 224 ATOM 224 O UNK A 1 0.257 -3.911 -5.396 0.00 0.00 -0.481 OA ATOM 225 H UNK A 1 0.290 -3.466 -6.271 0.00 0.00 +0.295 HD ENDBRANCH 222 224 ENDBRANCH 221 222 ENDBRANCH 220 221 ENDBRANCH 119 220 ENDBRANCH 117 119 ENDBRANCH 1 115 BRANCH 1 226 ATOM 226 C UNK A 1 -0.679 2.884 -2.856 0.00 0.00 +0.042 C BRANCH 226 227 ATOM 227 C UNK A 1 -1.412 2.498 -4.140 0.00 0.00 +0.071 C BRANCH 227 228 ATOM 228 S UNK A 1 -1.016 3.652 -5.499 0.00 0.00 -0.164 S ATOM 229 C UNK A 1 -2.196 4.974 -5.106 0.00 0.00 +0.084 C ENDBRANCH 227 228 ENDBRANCH 226 227 ENDBRANCH 1 226 TORSDOF 98