REMARK Name = BDB061469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.194 2.584 -0.129 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.464 1.451 -0.926 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.231 1.696 -2.126 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.217 0.159 -0.523 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -3.581 -0.277 -1.197 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.190 -0.456 0.803 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.353 -1.787 0.925 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -2.163 -1.740 1.240 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.962 -2.979 0.558 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.975 -2.996 0.538 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.330 -4.280 0.808 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.186 -4.585 -0.168 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.296 -4.442 -1.395 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.178 -5.392 0.321 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.723 -5.970 -0.379 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.185 -4.877 1.270 0.00 0.00 +0.159 C ATOM 17 C LIG 1 1.271 -4.816 0.742 0.00 0.00 +0.237 C ATOM 18 O LIG 1 2.154 -4.410 1.521 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.555 -5.215 -0.576 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.786 -4.643 -1.142 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.883 -5.315 -2.511 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.308 -6.707 -2.266 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.752 -3.156 -1.381 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.693 -2.574 -1.725 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.939 -2.452 -1.342 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.838 -1.492 -1.681 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.813 -2.593 -0.161 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.952 -1.268 0.576 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.699 -1.234 1.800 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.313 -0.103 -0.037 0.00 0.00 -0.302 N ATOM 31 H LIG 1 5.159 0.675 0.606 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.392 0.117 -0.997 0.00 0.00 +0.169 C ATOM 33 C LIG 1 7.752 0.037 -0.271 0.00 0.00 +0.234 C ATOM 34 O LIG 1 8.503 -0.892 -0.605 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 8.192 0.834 0.757 0.00 0.00 -0.302 N ATOM 36 H LIG 1 8.981 0.400 1.225 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.950 2.229 1.215 0.00 0.00 +0.159 C ATOM 38 C LIG 1 6.477 2.572 1.456 0.00 0.00 +0.234 C ATOM 39 O LIG 1 5.733 1.671 1.890 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 5.863 3.768 1.349 0.00 0.00 -0.305 N ATOM 41 H LIG 1 4.860 3.571 1.358 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 6.117 4.974 0.552 0.00 0.00 +0.200 C ATOM 43 C LIG 1 5.308 4.871 -0.756 0.00 0.00 +0.231 C ATOM 44 O LIG 1 5.916 4.743 -1.832 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.936 4.914 -0.711 0.00 0.00 -0.305 N ATOM 46 H LIG 1 3.445 4.767 -1.603 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.145 5.512 0.370 0.00 0.00 +0.200 C ATOM 48 C LIG 1 1.640 5.209 0.281 0.00 0.00 +0.231 C ATOM 49 O LIG 1 1.256 4.056 0.539 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 0.736 6.201 -0.006 0.00 0.00 -0.302 N ATOM 51 H LIG 1 -0.092 6.139 0.621 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 1.047 7.538 -0.516 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.201 8.195 -1.156 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.293 9.199 -0.032 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.701 8.079 0.204 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.480 6.894 1.103 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -1.354 6.623 1.546 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.503 6.015 1.426 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -3.218 5.330 2.137 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.840 5.795 0.786 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -4.599 5.143 -0.562 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -4.317 5.882 -1.535 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.745 -6.640 -0.861 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.596 3.805 -0.785 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -4.254 3.576 -1.739 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 1.717 8.455 0.520 0.00 0.00 +0.232 C ATOM 67 O LIG 1 1.909 8.186 1.713 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 2.114 9.678 0.038 0.00 0.00 -0.328 N ATOM 69 H LIG 1 2.545 10.322 0.695 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 1.443 10.136 -0.581 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 8.951 3.213 0.627 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 8.981 3.296 -0.884 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 10.002 4.327 -1.369 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 10.199 4.178 -2.796 0.00 0.00 -0.356 N ATOM 75 H LIG 1 9.611 3.512 -3.296 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 11.282 4.648 -3.444 0.00 0.00 +0.188 C ATOM 77 N LIG 1 11.830 5.804 -3.289 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 11.339 6.386 -2.606 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 11.808 3.781 -4.349 0.00 0.00 -0.370 N ATOM 80 H LIG 1 12.565 4.208 -4.882 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 12.165 2.928 -3.910 0.00 0.00 +0.159 HD ENDBRANCH 76 79 ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 37 71 BRANCH 60 82 ATOM 82 C LIG 1 -5.653 7.087 0.704 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -7.125 7.033 0.409 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -8.003 7.854 1.146 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -9.362 7.921 0.839 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -9.887 7.150 -0.189 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -9.038 6.350 -0.951 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -7.669 6.300 -0.653 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -11.198 7.296 -0.563 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -11.768 7.061 0.186 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 6.103 -3.309 -0.517 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 6.857 -3.692 0.756 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 8.100 -4.519 0.456 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 7.812 -5.819 -0.281 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 6.846 -6.654 0.437 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 6.912 -7.618 0.085 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 7.081 -6.673 1.436 0.00 0.00 +0.118 HD ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 27 91 BRANCH 32 98 ATOM 98 C LIG 1 6.202 1.375 -1.811 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 4.995 1.265 -2.697 0.00 0.00 +0.307 C ATOM 100 O LIG 1 3.870 1.657 -2.361 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 5.173 0.659 -3.892 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 6.025 0.198 -4.058 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 -0.217 -5.706 2.569 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 0.235 -7.145 2.343 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 -0.151 -8.093 3.493 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 0.189 -9.461 3.094 0.00 0.00 -0.356 N ATOM 107 H LIG 1 -0.358 -9.731 2.291 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 1.504 -9.835 3.041 0.00 0.00 +0.188 C ATOM 109 N LIG 1 2.407 -9.305 3.790 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 3.340 -9.675 3.609 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 1.786 -10.793 2.120 0.00 0.00 -0.370 N ATOM 112 H LIG 1 1.101 -11.541 2.036 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 2.730 -11.171 2.164 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 16 103 BRANCH 11 114 ATOM 114 C LIG 1 -4.348 -5.459 0.755 0.00 0.00 +0.068 C BRANCH 114 115 ATOM 115 C LIG 1 -4.843 -5.918 -0.595 0.00 0.00 -0.028 A ATOM 116 C LIG 1 -4.245 -7.020 -1.249 0.00 0.00 +0.055 A ATOM 117 C LIG 1 -4.754 -7.424 -2.510 0.00 0.00 +0.019 A ATOM 118 C LIG 1 -5.844 -6.782 -3.086 0.00 0.00 +0.001 A ATOM 119 C LIG 1 -6.432 -5.708 -2.424 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -5.935 -5.281 -1.187 0.00 0.00 +0.005 A BRANCH 116 121 ATOM 121 C LIG 1 -3.180 -7.775 -0.726 0.00 0.00 +0.099 C ATOM 122 N LIG 1 -2.374 -8.379 -0.122 0.00 0.00 -0.191 NA ENDBRANCH 116 121 ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 123 ATOM 123 C LIG 1 -5.551 -0.653 1.427 0.00 0.00 +0.033 C BRANCH 123 124 ATOM 124 C LIG 1 -6.651 -1.144 0.482 0.00 0.00 +0.023 C BRANCH 124 125 ATOM 125 C LIG 1 -7.828 -1.640 1.325 0.00 0.00 +0.115 C BRANCH 125 126 ATOM 126 N LIG 1 -8.928 -2.077 0.474 0.00 0.00 -0.356 N ATOM 127 H LIG 1 -8.655 -2.635 -0.325 0.00 0.00 +0.162 HD BRANCH 126 128 ATOM 128 C LIG 1 -10.075 -2.512 1.068 0.00 0.00 +0.188 C ATOM 129 N LIG 1 -10.431 -2.107 2.232 0.00 0.00 -0.269 NA ATOM 130 H LIG 1 -11.307 -2.501 2.584 0.00 0.00 +0.190 HD BRANCH 128 131 ATOM 131 N LIG 1 -10.758 -3.409 0.317 0.00 0.00 -0.370 N ATOM 132 H LIG 1 -11.598 -3.803 0.722 0.00 0.00 +0.159 HD ATOM 133 H LIG 1 -10.964 -3.061 -0.617 0.00 0.00 +0.159 HD ENDBRANCH 128 131 ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 6 123 BRANCH 1 134 ATOM 134 C LIG 1 -6.691 2.522 -0.508 0.00 0.00 +0.034 C BRANCH 134 136 ATOM 135 C LIG 1 -7.780 3.446 1.607 0.00 0.00 +0.007 C ATOM 136 C LIG 1 -7.665 2.273 0.645 0.00 0.00 -0.015 C ATOM 137 C LIG 1 -9.059 1.976 0.079 0.00 0.00 +0.007 C ENDBRANCH 134 136 ENDBRANCH 1 134 TORSDOF 35