REMARK Name = BDB061475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.066 -3.694 -0.669 0.00 0.00 +0.163 C ATOM 2 C LIG 1 -1.801 -3.971 -1.506 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -1.874 -4.044 -2.738 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.557 -4.065 -0.961 0.00 0.00 -0.302 N ATOM 5 H LIG 1 0.096 -4.335 -1.702 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 0.017 -4.221 0.388 0.00 0.00 +0.159 C ATOM 7 C LIG 1 0.296 -5.726 0.638 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -0.588 -6.472 1.061 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 1.546 -6.212 0.305 0.00 0.00 -0.288 N ATOM 10 C LIG 1 2.770 -5.441 0.033 0.00 0.00 +0.162 C ATOM 11 C LIG 1 3.899 -6.466 0.201 0.00 0.00 +0.033 C ATOM 12 C LIG 1 3.232 -7.789 -0.149 0.00 0.00 +0.021 C ATOM 13 C LIG 1 2.787 -4.822 -1.387 0.00 0.00 +0.234 C ATOM 14 O LIG 1 1.881 -5.011 -2.200 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 3.825 -4.006 -1.758 0.00 0.00 -0.302 N ATOM 16 H LIG 1 3.685 -3.621 -2.689 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 4.689 -3.243 -0.853 0.00 0.00 +0.159 C ATOM 18 C LIG 1 3.862 -2.012 -0.407 0.00 0.00 +0.234 C ATOM 19 O LIG 1 3.107 -2.118 0.568 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 3.733 -0.854 -1.099 0.00 0.00 -0.302 N ATOM 21 H LIG 1 3.044 -0.261 -0.656 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 4.370 -0.335 -2.309 0.00 0.00 +0.169 C ATOM 23 C LIG 1 5.605 0.558 -2.023 0.00 0.00 +0.234 C ATOM 24 O LIG 1 6.642 0.403 -2.675 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 5.573 1.629 -1.176 0.00 0.00 -0.302 N ATOM 26 H LIG 1 6.442 2.151 -1.224 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.721 1.908 -0.013 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.699 3.403 0.399 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.638 3.754 1.582 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.601 4.390 -0.533 0.00 0.00 -0.305 N ATOM 31 H LIG 1 4.652 5.312 -0.121 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 4.068 4.321 -1.888 0.00 0.00 +0.200 C ATOM 33 C LIG 1 4.290 5.673 -2.556 0.00 0.00 +0.231 C ATOM 34 O LIG 1 5.313 5.907 -3.194 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 3.395 6.681 -2.331 0.00 0.00 -0.305 N ATOM 36 H LIG 1 3.666 7.572 -2.741 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 2.192 6.706 -1.504 0.00 0.00 +0.200 C ATOM 38 C LIG 1 2.059 8.091 -0.853 0.00 0.00 +0.231 C ATOM 39 O LIG 1 2.778 9.033 -1.184 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 1.129 8.272 0.131 0.00 0.00 -0.302 N ATOM 41 H LIG 1 1.086 9.248 0.420 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -0.137 7.534 0.278 0.00 0.00 +0.168 C ATOM 43 C LIG 1 -0.431 7.260 1.756 0.00 0.00 +0.101 C ATOM 44 S LIG 1 -1.994 6.369 2.153 0.00 0.00 -0.149 S ATOM 45 C LIG 1 -1.719 4.764 1.337 0.00 0.00 +0.164 C ATOM 46 C LIG 1 -2.363 4.758 -0.039 0.00 0.00 +0.223 C ATOM 47 O LIG 1 -1.761 5.208 -1.020 0.00 0.00 -0.275 OA ATOM 48 N LIG 1 -3.612 4.274 -0.228 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -3.958 4.366 -1.182 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 -4.595 3.721 0.714 0.00 0.00 +0.163 C ATOM 51 C LIG 1 -5.425 2.692 -0.088 0.00 0.00 +0.234 C ATOM 52 O LIG 1 -5.534 2.773 -1.314 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 -6.064 1.668 0.551 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -6.622 1.100 -0.082 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 -5.683 1.031 1.815 0.00 0.00 +0.159 C ATOM 56 C LIG 1 -5.700 -0.524 1.722 0.00 0.00 +0.234 C ATOM 57 O LIG 1 -6.138 -1.222 2.640 0.00 0.00 -0.274 OA ATOM 58 N LIG 1 -5.093 -1.187 0.698 0.00 0.00 -0.302 N ATOM 59 H LIG 1 -5.189 -2.192 0.797 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 -4.326 -0.723 -0.466 0.00 0.00 +0.159 C ATOM 61 C LIG 1 -4.539 -1.761 -1.592 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -5.321 -1.500 -2.519 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.836 -7.630 0.428 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.040 -3.017 -1.544 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -4.215 -3.529 -2.406 0.00 0.00 +0.150 HD ENDROOT BRANCH 42 66 ATOM 66 C LIG 1 -1.212 8.446 -0.336 0.00 0.00 +0.232 C ATOM 67 O LIG 1 -1.394 9.604 0.036 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -1.898 7.937 -1.395 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -1.970 6.925 -1.553 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -2.633 8.495 -1.805 0.00 0.00 +0.145 HD ENDBRANCH 42 66 BRANCH 1 71 ATOM 71 C LIG 1 -3.661 -4.956 -0.022 0.00 0.00 +0.070 C BRANCH 71 73 ATOM 72 C LIG 1 -3.942 -6.850 -1.700 0.00 0.00 +0.123 A ATOM 73 C LIG 1 -4.504 -5.829 -0.924 0.00 0.00 -0.004 A ATOM 74 C LIG 1 -5.891 -5.616 -1.003 0.00 0.00 +0.007 A ATOM 75 C LIG 1 -6.685 -6.390 -1.853 0.00 0.00 +0.000 A ATOM 76 C LIG 1 -6.107 -7.385 -2.636 0.00 0.00 +0.004 A ATOM 77 C LIG 1 -4.732 -7.608 -2.566 0.00 0.00 +0.046 A BRANCH 72 79 ATOM 78 C LIG 1 -2.295 -8.276 -0.961 0.00 0.00 +0.277 C ATOM 79 O LIG 1 -2.592 -7.063 -1.657 0.00 0.00 -0.495 OA ENDBRANCH 72 79 ENDBRANCH 71 73 ENDBRANCH 1 71 BRANCH 60 80 ATOM 80 C LIG 1 -2.900 -0.323 -0.070 0.00 0.00 +0.033 C BRANCH 80 81 ATOM 81 C LIG 1 -1.925 0.006 -1.207 0.00 0.00 +0.023 C BRANCH 81 82 ATOM 82 C LIG 1 -2.295 1.265 -1.993 0.00 0.00 +0.115 C BRANCH 82 83 ATOM 83 N LIG 1 -3.397 0.987 -2.879 0.00 0.00 -0.356 N ATOM 84 H LIG 1 -4.191 1.624 -2.826 0.00 0.00 +0.162 HD BRANCH 83 85 ATOM 85 C LIG 1 -3.205 0.440 -4.101 0.00 0.00 +0.188 C ATOM 86 N LIG 1 -2.058 0.204 -4.623 0.00 0.00 -0.269 NA ATOM 87 H LIG 1 -2.195 -0.231 -5.538 0.00 0.00 +0.190 HD BRANCH 85 88 ATOM 88 N LIG 1 -4.375 0.115 -4.676 0.00 0.00 -0.370 N ATOM 89 H LIG 1 -4.292 -0.527 -5.450 0.00 0.00 +0.159 HD ATOM 90 H LIG 1 -5.014 -0.301 -3.991 0.00 0.00 +0.159 HD ENDBRANCH 85 88 ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 60 80 BRANCH 6 91 ATOM 91 C LIG 1 -0.753 -3.585 1.542 0.00 0.00 +0.033 C BRANCH 91 92 ATOM 92 C LIG 1 0.033 -3.600 2.864 0.00 0.00 +0.023 C BRANCH 92 93 ATOM 93 C LIG 1 -0.749 -2.944 4.005 0.00 0.00 +0.115 C BRANCH 93 94 ATOM 94 N LIG 1 -2.039 -3.579 4.200 0.00 0.00 -0.356 N ATOM 95 H LIG 1 -2.796 -2.896 4.249 0.00 0.00 +0.162 HD BRANCH 94 96 ATOM 96 C LIG 1 -2.259 -4.473 5.189 0.00 0.00 +0.188 C ATOM 97 N LIG 1 -3.253 -4.313 5.981 0.00 0.00 -0.269 NA ATOM 98 H LIG 1 -3.270 -5.066 6.670 0.00 0.00 +0.190 HD BRANCH 96 99 ATOM 99 N LIG 1 -1.383 -5.492 5.258 0.00 0.00 -0.370 N ATOM 100 H LIG 1 -1.658 -6.255 5.864 0.00 0.00 +0.159 HD ATOM 101 H LIG 1 -1.135 -5.842 4.337 0.00 0.00 +0.159 HD ENDBRANCH 96 99 ENDBRANCH 94 96 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 6 91 BRANCH 55 102 ATOM 102 C LIG 1 -6.589 1.554 2.953 0.00 0.00 +0.034 C BRANCH 102 103 ATOM 103 C LIG 1 -5.798 2.063 4.178 0.00 0.00 -0.015 C ATOM 104 C LIG 1 -5.054 0.945 4.905 0.00 0.00 +0.007 C ATOM 105 C LIG 1 -6.740 2.776 5.149 0.00 0.00 +0.007 C ENDBRANCH 102 103 ENDBRANCH 55 102 BRANCH 50 106 ATOM 106 C LIG 1 -5.479 4.802 1.359 0.00 0.00 +0.067 C BRANCH 106 107 ATOM 107 C LIG 1 -6.138 5.761 0.394 0.00 0.00 -0.045 A ATOM 108 C LIG 1 -5.521 6.980 0.060 0.00 0.00 +0.007 A ATOM 109 C LIG 1 -6.127 7.866 -0.833 0.00 0.00 +0.045 A ATOM 110 C LIG 1 -7.359 7.540 -1.389 0.00 0.00 +0.117 A ATOM 111 C LIG 1 -7.987 6.341 -1.071 0.00 0.00 +0.045 A ATOM 112 C LIG 1 -7.377 5.451 -0.184 0.00 0.00 +0.007 A BRANCH 110 113 ATOM 113 O LIG 1 -7.993 8.377 -2.256 0.00 0.00 -0.507 OA ATOM 114 H LIG 1 -7.410 9.131 -2.453 0.00 0.00 +0.292 HD ENDBRANCH 110 113 ENDBRANCH 106 107 ENDBRANCH 50 106 BRANCH 17 115 ATOM 115 C LIG 1 6.090 -3.079 -1.440 0.00 0.00 +0.032 C BRANCH 115 116 ATOM 116 C LIG 1 7.075 -2.436 -0.462 0.00 0.00 +0.003 C BRANCH 116 117 ATOM 117 C LIG 1 8.498 -2.296 -1.021 0.00 0.00 +0.015 C BRANCH 117 118 ATOM 118 C LIG 1 9.380 -3.532 -0.826 0.00 0.00 +0.077 C BRANCH 118 119 ATOM 119 N LIG 1 8.956 -4.664 -1.642 0.00 0.00 -0.330 NA ATOM 120 H LIG 1 9.605 -5.437 -1.489 0.00 0.00 +0.118 HD ATOM 121 H LIG 1 9.066 -4.411 -2.629 0.00 0.00 +0.118 HD ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 116 117 ENDBRANCH 115 116 ENDBRANCH 17 115 BRANCH 22 122 ATOM 122 C LIG 1 3.358 0.451 -3.141 0.00 0.00 +0.152 C BRANCH 122 123 ATOM 123 C LIG 1 3.964 0.836 -4.458 0.00 0.00 +0.307 C ATOM 124 O LIG 1 4.506 0.078 -5.242 0.00 0.00 -0.251 OA BRANCH 123 125 ATOM 125 O LIG 1 3.892 2.158 -4.690 0.00 0.00 -0.481 OA ATOM 126 H LIG 1 4.346 2.279 -5.556 0.00 0.00 +0.295 HD ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 22 122 BRANCH 27 127 ATOM 127 C LIG 1 5.091 0.999 1.184 0.00 0.00 +0.033 C BRANCH 127 128 ATOM 128 C LIG 1 6.341 1.323 2.017 0.00 0.00 +0.023 C BRANCH 128 129 ATOM 129 C LIG 1 7.640 1.483 1.235 0.00 0.00 +0.115 C BRANCH 129 130 ATOM 130 N LIG 1 8.743 1.685 2.160 0.00 0.00 -0.356 N ATOM 131 H LIG 1 8.514 2.352 2.894 0.00 0.00 +0.162 HD BRANCH 130 132 ATOM 132 C LIG 1 10.017 1.866 1.747 0.00 0.00 +0.188 C ATOM 133 N LIG 1 10.555 1.539 0.634 0.00 0.00 -0.269 NA ATOM 134 H LIG 1 9.864 1.078 0.038 0.00 0.00 +0.190 HD BRANCH 132 135 ATOM 135 N LIG 1 10.769 2.462 2.693 0.00 0.00 -0.370 N ATOM 136 H LIG 1 11.731 2.498 2.365 0.00 0.00 +0.159 HD ATOM 137 H LIG 1 10.741 1.958 3.572 0.00 0.00 +0.159 HD ENDBRANCH 132 135 ENDBRANCH 130 132 ENDBRANCH 129 130 ENDBRANCH 128 129 ENDBRANCH 127 128 ENDBRANCH 27 127 TORSDOF 35