REMARK Name = BDB061471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.607 1.006 -0.085 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.710 1.107 -1.153 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.482 2.064 -1.210 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.668 0.225 -2.207 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.223 0.549 -2.990 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.634 -1.240 -2.067 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.444 -1.863 -2.826 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -2.986 -1.331 -3.841 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.997 -3.117 -2.499 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.344 -3.412 -3.222 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.524 -3.645 -1.189 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.840 -5.027 -1.460 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.112 -5.681 -2.476 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.905 -5.564 -0.618 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.581 -6.465 -0.950 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.582 -5.227 0.767 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.868 -5.626 1.190 0.00 0.00 +0.237 C ATOM 18 O LIG 1 1.030 -6.168 2.296 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 2.004 -5.322 0.465 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.235 -4.669 -0.828 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.412 -5.843 -1.788 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.003 -6.953 -0.903 0.00 0.00 +0.021 C ATOM 23 C LIG 1 1.494 -3.466 -1.421 0.00 0.00 +0.234 C ATOM 24 O LIG 1 0.415 -3.577 -1.994 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 2.027 -2.217 -1.346 0.00 0.00 -0.302 N ATOM 26 H LIG 1 1.425 -1.504 -1.756 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.346 -1.698 -0.914 0.00 0.00 +0.159 C ATOM 28 C LIG 1 3.111 -0.152 -0.875 0.00 0.00 +0.234 C ATOM 29 O LIG 1 1.973 0.311 -1.019 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.127 0.735 -0.638 0.00 0.00 -0.302 N ATOM 31 H LIG 1 3.675 1.617 -0.353 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.138 1.063 -1.669 0.00 0.00 +0.169 C ATOM 33 C LIG 1 6.094 2.200 -1.209 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.511 3.067 -1.986 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.674 2.200 0.024 0.00 0.00 -0.302 N ATOM 36 H LIG 1 7.228 3.036 0.166 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.593 1.231 1.105 0.00 0.00 +0.159 C ATOM 38 C LIG 1 5.548 1.456 2.222 0.00 0.00 +0.234 C ATOM 39 O LIG 1 5.250 0.505 2.958 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 5.037 2.663 2.557 0.00 0.00 -0.305 N ATOM 41 H LIG 1 4.336 2.574 3.282 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 5.091 3.971 1.917 0.00 0.00 +0.200 C ATOM 43 C LIG 1 3.978 4.133 0.873 0.00 0.00 +0.231 C ATOM 44 O LIG 1 3.430 3.159 0.345 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.628 5.383 0.462 0.00 0.00 -0.305 N ATOM 46 H LIG 1 2.820 5.406 -0.165 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 4.171 6.665 0.869 0.00 0.00 +0.200 C ATOM 48 C LIG 1 3.457 7.224 2.099 0.00 0.00 +0.231 C ATOM 49 O LIG 1 3.667 6.739 3.216 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 2.553 8.230 1.994 0.00 0.00 -0.302 N ATOM 51 H LIG 1 2.168 8.517 2.888 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 2.009 8.930 0.823 0.00 0.00 +0.168 C ATOM 53 C LIG 1 0.648 8.364 0.387 0.00 0.00 +0.101 C ATOM 54 S LIG 1 0.824 6.796 -0.538 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -0.922 6.263 -0.554 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -1.374 5.645 0.763 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -0.862 5.933 1.847 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -2.421 4.771 0.799 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -2.619 4.481 1.749 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -3.273 4.189 -0.250 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -2.476 3.119 -1.017 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -1.698 3.425 -1.925 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 3.016 -6.381 0.519 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -2.493 1.801 -0.643 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -1.887 1.284 -1.276 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 1.797 10.401 1.230 0.00 0.00 +0.232 C ATOM 67 O LIG 1 1.750 10.784 2.396 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 1.625 11.291 0.208 0.00 0.00 -0.328 N ATOM 69 H LIG 1 1.465 12.259 0.461 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 1.663 11.047 -0.774 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 7.981 0.956 1.732 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 8.763 2.203 2.165 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 9.799 2.634 1.116 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 10.264 3.969 1.397 0.00 0.00 -0.356 N ATOM 75 H LIG 1 9.851 4.435 2.201 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 10.776 4.864 0.536 0.00 0.00 +0.188 C ATOM 77 N LIG 1 10.727 6.116 0.802 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 11.190 6.597 0.022 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 11.345 4.396 -0.589 0.00 0.00 -0.370 N ATOM 80 H LIG 1 11.954 3.615 -0.362 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 10.643 3.989 -1.198 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 -3.953 5.194 -1.198 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -4.880 6.159 -0.489 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -4.648 7.538 -0.547 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -5.495 8.434 0.107 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -6.576 7.953 0.834 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -6.841 6.587 0.895 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -5.999 5.694 0.224 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -7.374 8.860 1.464 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -7.991 8.382 2.043 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 4.451 -2.175 -1.869 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 5.832 -2.308 -1.202 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 6.123 -3.650 -0.536 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 6.365 -4.776 -1.540 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 6.710 -6.001 -0.831 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 6.955 -6.728 -1.503 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 7.554 -5.852 -0.277 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 4.499 1.480 -3.008 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 5.429 1.149 -4.143 0.00 0.00 +0.307 C ATOM 100 O LIG 1 6.014 0.085 -4.295 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 5.514 2.120 -5.074 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 6.118 1.765 -5.763 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 -1.570 -6.047 1.643 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 -1.767 -5.500 3.063 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 -2.518 -6.470 3.981 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 -2.026 -7.836 3.923 0.00 0.00 -0.356 N ATOM 107 H LIG 1 -2.773 -8.518 3.893 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 -0.877 -8.307 4.462 0.00 0.00 +0.188 C ATOM 109 N LIG 1 -0.693 -9.546 4.753 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 -1.524 -10.087 4.513 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 0.114 -7.433 4.686 0.00 0.00 -0.370 N ATOM 112 H LIG 1 0.389 -6.914 3.849 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 0.933 -7.940 5.005 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 -3.562 -3.712 -0.057 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -4.860 -4.470 -0.216 0.00 0.00 -0.045 A ATOM 116 C LIG 1 -5.748 -4.471 0.877 0.00 0.00 +0.005 A ATOM 117 C LIG 1 -6.981 -5.127 0.801 0.00 0.00 +0.019 A ATOM 118 C LIG 1 -7.346 -5.786 -0.370 0.00 0.00 +0.052 A ATOM 119 C LIG 1 -6.464 -5.817 -1.450 0.00 0.00 +0.019 A ATOM 120 C LIG 1 -5.224 -5.176 -1.369 0.00 0.00 +0.005 A BRANCH 118 121 ATOM 121 C LIG 1 -8.632 -6.402 -0.489 0.00 0.00 +0.099 C ATOM 122 N LIG 1 -9.688 -6.862 -0.646 0.00 0.00 -0.191 NA ENDBRANCH 118 121 ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 123 ATOM 123 C LIG 1 -5.950 -1.823 -2.626 0.00 0.00 +0.033 C BRANCH 123 124 ATOM 124 C LIG 1 -7.157 -1.516 -1.733 0.00 0.00 +0.023 C BRANCH 124 125 ATOM 125 C LIG 1 -8.494 -1.700 -2.449 0.00 0.00 +0.115 C BRANCH 125 126 ATOM 126 N LIG 1 -8.841 -3.101 -2.609 0.00 0.00 -0.356 N ATOM 127 H LIG 1 -8.073 -3.695 -2.905 0.00 0.00 +0.162 HD BRANCH 126 128 ATOM 128 C LIG 1 -10.010 -3.503 -3.159 0.00 0.00 +0.188 C ATOM 129 N LIG 1 -11.020 -2.789 -3.499 0.00 0.00 -0.269 NA ATOM 130 H LIG 1 -10.844 -1.808 -3.289 0.00 0.00 +0.190 HD BRANCH 128 131 ATOM 131 N LIG 1 -10.050 -4.833 -3.368 0.00 0.00 -0.370 N ATOM 132 H LIG 1 -10.986 -5.068 -3.686 0.00 0.00 +0.159 HD ATOM 133 H LIG 1 -9.889 -5.358 -2.514 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 -4.042 1.421 1.329 0.00 0.00 +0.034 C BRANCH 134 136 ATOM 135 C LIG 1 -4.687 0.749 3.669 0.00 0.00 +0.007 C ATOM 136 C LIG 1 -4.488 0.249 2.231 0.00 0.00 -0.015 C ATOM 137 C LIG 1 -5.783 -0.405 1.749 0.00 0.00 +0.007 C ENDBRANCH 134 136 ENDBRANCH 1 134 TORSDOF 35