REMARK Name = BDB061472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.405 -2.358 -0.013 0.00 0.00 +0.163 C ATOM 2 C LIG 1 -1.576 -2.932 -1.188 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -1.370 -2.274 -2.211 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -1.068 -4.197 -1.149 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -0.401 -4.334 -1.917 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -0.971 -5.169 -0.042 0.00 0.00 +0.159 C ATOM 7 C LIG 1 0.540 -5.265 0.297 0.00 0.00 +0.237 C ATOM 8 O LIG 1 1.016 -4.487 1.126 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 1.361 -6.008 -0.536 0.00 0.00 -0.288 N ATOM 10 C LIG 1 2.744 -5.537 -0.743 0.00 0.00 +0.162 C ATOM 11 C LIG 1 3.529 -6.776 -1.197 0.00 0.00 +0.033 C ATOM 12 C LIG 1 2.456 -7.765 -1.620 0.00 0.00 +0.021 C ATOM 13 C LIG 1 2.748 -4.405 -1.796 0.00 0.00 +0.234 C ATOM 14 O LIG 1 1.724 -4.055 -2.385 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 3.924 -3.783 -2.118 0.00 0.00 -0.302 N ATOM 16 H LIG 1 3.770 -2.968 -2.708 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 5.233 -3.915 -1.470 0.00 0.00 +0.159 C ATOM 18 C LIG 1 5.526 -2.642 -0.637 0.00 0.00 +0.234 C ATOM 19 O LIG 1 4.984 -2.457 0.451 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 6.368 -1.722 -1.196 0.00 0.00 -0.302 N ATOM 21 H LIG 1 6.750 -1.876 -2.130 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 6.901 -0.517 -0.519 0.00 0.00 +0.169 C ATOM 23 C LIG 1 7.914 0.008 -1.558 0.00 0.00 +0.234 C ATOM 24 O LIG 1 8.398 -0.768 -2.398 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 8.386 1.275 -1.552 0.00 0.00 -0.302 N ATOM 26 H LIG 1 8.978 1.388 -2.372 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 7.672 2.522 -1.202 0.00 0.00 +0.159 C ATOM 28 C LIG 1 6.856 2.949 -2.446 0.00 0.00 +0.234 C ATOM 29 O LIG 1 6.882 2.291 -3.493 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.070 4.061 -2.425 0.00 0.00 -0.305 N ATOM 31 H LIG 1 5.574 4.211 -3.304 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 5.582 4.868 -1.315 0.00 0.00 +0.200 C ATOM 33 C LIG 1 4.729 6.006 -1.892 0.00 0.00 +0.231 C ATOM 34 O LIG 1 4.454 6.067 -3.093 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 4.264 6.980 -1.057 0.00 0.00 -0.305 N ATOM 36 H LIG 1 3.828 7.750 -1.555 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 4.492 7.116 0.368 0.00 0.00 +0.200 C ATOM 38 C LIG 1 4.005 8.465 0.911 0.00 0.00 +0.231 C ATOM 39 O LIG 1 4.746 9.181 1.586 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 2.717 8.866 0.710 0.00 0.00 -0.302 N ATOM 41 H LIG 1 2.500 9.784 1.097 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 1.571 8.106 0.194 0.00 0.00 +0.168 C ATOM 43 C LIG 1 0.953 7.202 1.270 0.00 0.00 +0.101 C ATOM 44 S LIG 1 0.061 5.818 0.492 0.00 0.00 -0.149 S ATOM 45 C LIG 1 -0.427 4.890 1.986 0.00 0.00 +0.164 C ATOM 46 C LIG 1 -0.597 3.433 1.609 0.00 0.00 +0.223 C ATOM 47 O LIG 1 0.378 2.685 1.485 0.00 0.00 -0.275 OA ATOM 48 N LIG 1 -1.833 2.933 1.359 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -1.821 1.947 1.096 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 -3.181 3.526 1.464 0.00 0.00 +0.163 C ATOM 51 C LIG 1 -4.104 2.293 1.636 0.00 0.00 +0.234 C ATOM 52 O LIG 1 -3.672 1.251 2.143 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 -5.423 2.400 1.260 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -5.741 3.260 0.816 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 -6.127 1.208 0.773 0.00 0.00 +0.159 C ATOM 56 C LIG 1 -6.268 1.441 -0.747 0.00 0.00 +0.234 C ATOM 57 O LIG 1 -6.912 2.393 -1.204 0.00 0.00 -0.274 OA ATOM 58 N LIG 1 -5.553 0.698 -1.631 0.00 0.00 -0.302 N ATOM 59 H LIG 1 -5.544 1.094 -2.562 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 -4.740 -0.504 -1.403 0.00 0.00 +0.159 C ATOM 61 C LIG 1 -3.337 -0.072 -0.914 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -2.918 1.078 -1.119 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.325 -7.454 -0.660 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -2.517 -0.894 -0.200 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -1.629 -0.422 -0.075 0.00 0.00 +0.150 HD ENDROOT BRANCH 42 66 ATOM 66 C LIG 1 0.528 9.121 -0.311 0.00 0.00 +0.232 C ATOM 67 O LIG 1 0.506 10.301 0.037 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -0.404 8.641 -1.188 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.564 7.642 -1.290 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -1.161 9.260 -1.455 0.00 0.00 +0.145 HD ENDBRANCH 42 66 BRANCH 60 71 ATOM 71 C LIG 1 -4.666 -1.315 -2.707 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 -5.880 -2.207 -3.011 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 -7.223 -1.488 -3.144 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 -7.842 -1.286 -1.835 0.00 0.00 -0.356 N ATOM 75 H LIG 1 -7.837 -2.147 -1.297 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 -9.022 -0.634 -1.721 0.00 0.00 +0.188 C ATOM 77 N LIG 1 -9.957 -0.977 -0.911 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 -9.682 -1.797 -0.375 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 -9.170 0.466 -2.486 0.00 0.00 -0.370 N ATOM 80 H LIG 1 -10.054 0.906 -2.244 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 -8.428 1.136 -2.306 0.00 0.00 +0.159 HD ENDBRANCH 76 79 ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 60 71 BRANCH 55 82 ATOM 82 C LIG 1 -7.440 0.914 1.512 0.00 0.00 +0.034 C BRANCH 82 83 ATOM 83 C LIG 1 -8.642 1.872 1.338 0.00 0.00 -0.015 C ATOM 84 C LIG 1 -8.387 3.280 1.868 0.00 0.00 +0.007 C ATOM 85 C LIG 1 -9.857 1.280 2.065 0.00 0.00 +0.007 C ENDBRANCH 82 83 ENDBRANCH 55 82 BRANCH 50 86 ATOM 86 C LIG 1 -3.493 4.371 0.218 0.00 0.00 +0.067 C BRANCH 86 87 ATOM 87 C LIG 1 -4.577 5.423 0.393 0.00 0.00 -0.045 A ATOM 88 C LIG 1 -5.583 5.544 -0.579 0.00 0.00 +0.007 A ATOM 89 C LIG 1 -6.579 6.514 -0.462 0.00 0.00 +0.045 A ATOM 90 C LIG 1 -6.554 7.389 0.619 0.00 0.00 +0.117 A ATOM 91 C LIG 1 -5.557 7.301 1.579 0.00 0.00 +0.045 A ATOM 92 C LIG 1 -4.564 6.324 1.465 0.00 0.00 +0.007 A BRANCH 90 93 ATOM 93 O LIG 1 -7.497 8.361 0.772 0.00 0.00 -0.507 OA ATOM 94 H LIG 1 -8.179 8.238 0.090 0.00 0.00 +0.292 HD ENDBRANCH 90 93 ENDBRANCH 86 87 ENDBRANCH 50 86 BRANCH 27 95 ATOM 95 C LIG 1 8.731 3.576 -0.841 0.00 0.00 +0.033 C BRANCH 95 96 ATOM 96 C LIG 1 9.463 3.260 0.472 0.00 0.00 +0.023 C BRANCH 96 97 ATOM 97 C LIG 1 10.611 4.219 0.769 0.00 0.00 +0.115 C BRANCH 97 98 ATOM 98 N LIG 1 10.168 5.595 0.872 0.00 0.00 -0.356 N ATOM 99 H LIG 1 9.967 6.032 -0.023 0.00 0.00 +0.162 HD BRANCH 98 100 ATOM 100 C LIG 1 9.425 6.107 1.876 0.00 0.00 +0.188 C ATOM 101 N LIG 1 9.153 5.588 3.015 0.00 0.00 -0.269 NA ATOM 102 H LIG 1 9.589 4.665 3.082 0.00 0.00 +0.190 HD BRANCH 100 103 ATOM 103 N LIG 1 8.962 7.329 1.565 0.00 0.00 -0.370 N ATOM 104 H LIG 1 8.529 7.743 2.389 0.00 0.00 +0.159 HD ATOM 105 H LIG 1 9.694 7.944 1.232 0.00 0.00 +0.159 HD ENDBRANCH 100 103 ENDBRANCH 98 100 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 27 95 BRANCH 22 106 ATOM 106 C LIG 1 7.674 -0.895 0.756 0.00 0.00 +0.152 C BRANCH 106 107 ATOM 107 C LIG 1 7.795 0.263 1.704 0.00 0.00 +0.307 C ATOM 108 O LIG 1 7.106 1.270 1.677 0.00 0.00 -0.251 OA BRANCH 107 109 ATOM 109 O LIG 1 8.757 0.082 2.634 0.00 0.00 -0.481 OA ATOM 110 H LIG 1 9.183 -0.795 2.605 0.00 0.00 +0.295 HD ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 22 106 BRANCH 17 111 ATOM 111 C LIG 1 6.289 -4.314 -2.523 0.00 0.00 +0.032 C BRANCH 111 112 ATOM 112 C LIG 1 7.689 -4.618 -1.971 0.00 0.00 +0.003 C BRANCH 112 113 ATOM 113 C LIG 1 7.785 -5.830 -1.036 0.00 0.00 +0.015 C BRANCH 113 114 ATOM 114 C LIG 1 7.532 -7.159 -1.748 0.00 0.00 +0.077 C BRANCH 114 115 ATOM 115 N LIG 1 7.687 -8.277 -0.827 0.00 0.00 -0.330 NA ATOM 116 H LIG 1 7.069 -8.164 -0.024 0.00 0.00 +0.118 HD ATOM 117 H LIG 1 8.634 -8.293 -0.453 0.00 0.00 +0.118 HD ENDBRANCH 114 115 ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 17 111 BRANCH 6 118 ATOM 118 C LIG 1 -1.748 -6.424 -0.433 0.00 0.00 +0.033 C BRANCH 118 119 ATOM 119 C LIG 1 -1.876 -7.475 0.671 0.00 0.00 +0.023 C BRANCH 119 120 ATOM 120 C LIG 1 -2.822 -7.045 1.804 0.00 0.00 +0.115 C BRANCH 120 121 ATOM 121 N LIG 1 -3.357 -8.210 2.491 0.00 0.00 -0.356 N ATOM 122 H LIG 1 -2.712 -8.630 3.147 0.00 0.00 +0.162 HD BRANCH 121 123 ATOM 123 C LIG 1 -4.265 -9.061 1.963 0.00 0.00 +0.188 C ATOM 124 N LIG 1 -4.406 -10.282 2.325 0.00 0.00 -0.269 NA ATOM 125 H LIG 1 -3.742 -10.500 3.069 0.00 0.00 +0.190 HD BRANCH 123 126 ATOM 126 N LIG 1 -5.069 -8.564 1.010 0.00 0.00 -0.370 N ATOM 127 H LIG 1 -5.764 -9.267 0.774 0.00 0.00 +0.159 HD ATOM 128 H LIG 1 -5.532 -7.718 1.314 0.00 0.00 +0.159 HD ENDBRANCH 123 126 ENDBRANCH 121 123 ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 118 119 ENDBRANCH 6 118 BRANCH 1 129 ATOM 129 C LIG 1 -3.704 -3.144 0.229 0.00 0.00 +0.067 C BRANCH 129 132 ATOM 130 C LIG 1 -6.324 -4.536 0.684 0.00 0.00 +0.044 C ATOM 131 C LIG 1 -5.771 -3.532 1.665 0.00 0.00 -0.047 A ATOM 132 C LIG 1 -4.551 -2.840 1.455 0.00 0.00 -0.042 A ATOM 133 C LIG 1 -4.157 -1.885 2.404 0.00 0.00 +0.004 A ATOM 134 C LIG 1 -4.950 -1.595 3.520 0.00 0.00 +0.000 A ATOM 135 C LIG 1 -6.132 -2.284 3.728 0.00 0.00 +0.000 A ATOM 136 C LIG 1 -6.550 -3.237 2.801 0.00 0.00 +0.003 A ENDBRANCH 129 132 ENDBRANCH 1 129 TORSDOF 34