REMARK Name = BDB061518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.950 2.563 -1.939 0.00 0.00 +0.038 C ATOM 2 C LIG 1 -5.492 2.186 -1.714 0.00 0.00 +0.156 C ATOM 3 C LIG 1 -5.304 0.723 -2.158 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -5.093 0.429 -3.338 0.00 0.00 -0.274 OA ATOM 5 N LIG 1 -5.481 -0.288 -1.264 0.00 0.00 -0.302 N ATOM 6 H LIG 1 -5.398 -1.201 -1.711 0.00 0.00 +0.150 HD ATOM 7 C LIG 1 -5.244 -0.266 0.182 0.00 0.00 +0.159 C ATOM 8 C LIG 1 -4.641 -1.621 0.630 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.852 -2.121 1.730 0.00 0.00 -0.274 OA ATOM 10 N LIG 1 -3.764 -2.163 -0.277 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -3.381 -1.573 -1.015 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 -3.083 -3.454 -0.087 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -1.703 -3.268 -0.756 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -1.495 -2.293 -1.490 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -0.691 -4.152 -0.553 0.00 0.00 -0.302 N ATOM 16 H LIG 1 0.159 -3.912 -1.070 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 -0.659 -5.402 0.191 0.00 0.00 +0.159 C ATOM 18 C LIG 1 0.409 -5.672 1.295 0.00 0.00 +0.237 C ATOM 19 O LIG 1 0.373 -6.778 1.857 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 1.322 -4.734 1.738 0.00 0.00 -0.288 N ATOM 21 C LIG 1 1.543 -3.340 1.334 0.00 0.00 +0.162 C ATOM 22 C LIG 1 2.104 -2.667 2.583 0.00 0.00 +0.033 C ATOM 23 C LIG 1 2.766 -3.784 3.379 0.00 0.00 +0.021 C ATOM 24 C LIG 1 2.313 -3.186 -0.012 0.00 0.00 +0.234 C ATOM 25 O LIG 1 1.768 -3.531 -1.071 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 3.567 -2.683 -0.160 0.00 0.00 -0.302 N ATOM 27 H LIG 1 3.746 -2.627 -1.160 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 4.774 -3.101 0.558 0.00 0.00 +0.159 C ATOM 29 C LIG 1 5.980 -2.251 0.071 0.00 0.00 +0.234 C ATOM 30 O LIG 1 6.916 -2.725 -0.575 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 6.032 -0.918 0.377 0.00 0.00 -0.302 N ATOM 32 H LIG 1 6.808 -0.439 -0.072 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 4.987 -0.074 0.963 0.00 0.00 +0.169 C ATOM 34 C LIG 1 4.383 0.817 -0.133 0.00 0.00 +0.234 C ATOM 35 O LIG 1 3.188 1.097 -0.184 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 5.310 1.451 -0.942 0.00 0.00 -0.302 N ATOM 37 H LIG 1 4.980 1.407 -1.907 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 5.516 2.888 -0.655 0.00 0.00 +0.159 C ATOM 39 C LIG 1 4.609 3.656 -1.642 0.00 0.00 +0.234 C ATOM 40 O LIG 1 4.706 3.459 -2.856 0.00 0.00 -0.274 OA ATOM 41 N LIG 1 3.637 4.503 -1.206 0.00 0.00 -0.305 N ATOM 42 H LIG 1 3.050 4.816 -1.965 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 3.091 4.606 0.141 0.00 0.00 +0.200 C ATOM 44 C LIG 1 3.883 5.612 0.973 0.00 0.00 +0.231 C ATOM 45 O LIG 1 4.791 5.244 1.716 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 3.615 6.939 0.821 0.00 0.00 -0.305 N ATOM 47 H LIG 1 4.195 7.571 1.369 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 2.541 7.537 0.049 0.00 0.00 +0.200 C ATOM 49 C LIG 1 2.631 9.060 0.104 0.00 0.00 +0.231 C ATOM 50 O LIG 1 3.521 9.639 0.728 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 1.691 9.792 -0.555 0.00 0.00 -0.302 N ATOM 52 H LIG 1 1.851 10.799 -0.518 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 0.550 9.353 -1.376 0.00 0.00 +0.168 C ATOM 54 C LIG 1 -0.691 9.109 -0.504 0.00 0.00 +0.101 C ATOM 55 S LIG 1 -2.189 8.476 -1.363 0.00 0.00 -0.149 S ATOM 56 C LIG 1 -1.710 6.765 -1.794 0.00 0.00 +0.164 C ATOM 57 C LIG 1 -1.529 5.903 -0.559 0.00 0.00 +0.223 C ATOM 58 O LIG 1 -0.518 6.029 0.145 0.00 0.00 -0.275 OA ATOM 59 N LIG 1 -2.446 4.978 -0.168 0.00 0.00 -0.303 N ATOM 60 H LIG 1 -2.157 4.506 0.680 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 -3.747 4.562 -0.720 0.00 0.00 +0.163 C ATOM 62 C LIG 1 -3.594 3.830 -2.078 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -2.618 4.014 -2.809 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 1.974 -5.020 3.008 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -4.603 3.020 -2.526 0.00 0.00 -0.303 N ATOM 66 H LIG 1 -4.388 2.619 -3.439 0.00 0.00 +0.149 HD ENDROOT BRANCH 53 67 ATOM 67 C LIG 1 0.308 10.500 -2.382 0.00 0.00 +0.232 C ATOM 68 O LIG 1 0.812 11.614 -2.260 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 -0.509 10.231 -3.441 0.00 0.00 -0.328 N ATOM 70 H LIG 1 -1.264 9.564 -3.319 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 -0.741 11.041 -4.003 0.00 0.00 +0.145 HD ENDBRANCH 53 67 BRANCH 38 72 ATOM 72 C LIG 1 6.995 3.241 -0.879 0.00 0.00 +0.033 C BRANCH 72 73 ATOM 73 C LIG 1 7.502 4.224 0.182 0.00 0.00 +0.023 C BRANCH 73 74 ATOM 74 C LIG 1 8.981 4.589 0.039 0.00 0.00 +0.115 C BRANCH 74 75 ATOM 75 N LIG 1 9.855 3.429 -0.021 0.00 0.00 -0.356 N ATOM 76 H LIG 1 9.782 2.921 -0.893 0.00 0.00 +0.162 HD BRANCH 75 77 ATOM 77 C LIG 1 10.063 2.618 1.043 0.00 0.00 +0.188 C ATOM 78 N LIG 1 9.623 2.809 2.231 0.00 0.00 -0.269 NA ATOM 79 H LIG 1 9.908 2.035 2.829 0.00 0.00 +0.190 HD BRANCH 77 80 ATOM 80 N LIG 1 10.799 1.546 0.689 0.00 0.00 -0.370 N ATOM 81 H LIG 1 11.174 1.011 1.460 0.00 0.00 +0.159 HD ATOM 82 H LIG 1 11.541 1.793 0.042 0.00 0.00 +0.159 HD ENDBRANCH 77 80 ENDBRANCH 75 77 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 38 72 BRANCH 61 83 ATOM 83 C LIG 1 -4.816 5.665 -0.794 0.00 0.00 +0.067 C BRANCH 83 84 ATOM 84 C LIG 1 -5.384 6.038 0.559 0.00 0.00 -0.045 A ATOM 85 C LIG 1 -6.612 5.512 0.984 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -7.149 5.875 2.221 0.00 0.00 +0.045 A ATOM 87 C LIG 1 -6.462 6.764 3.036 0.00 0.00 +0.117 A ATOM 88 C LIG 1 -5.240 7.290 2.640 0.00 0.00 +0.045 A ATOM 89 C LIG 1 -4.701 6.924 1.403 0.00 0.00 +0.007 A BRANCH 87 90 ATOM 90 O LIG 1 -7.033 7.107 4.226 0.00 0.00 -0.507 OA ATOM 91 H LIG 1 -6.498 7.806 4.637 0.00 0.00 +0.292 HD ENDBRANCH 87 90 ENDBRANCH 83 84 ENDBRANCH 61 83 BRANCH 33 92 ATOM 92 C LIG 1 5.522 0.775 2.112 0.00 0.00 +0.152 C BRANCH 92 93 ATOM 93 C LIG 1 5.405 0.020 3.402 0.00 0.00 +0.307 C ATOM 94 O LIG 1 5.516 -1.186 3.558 0.00 0.00 -0.251 OA BRANCH 93 95 ATOM 95 O LIG 1 5.172 0.826 4.455 0.00 0.00 -0.481 OA ATOM 96 H LIG 1 5.170 0.234 5.235 0.00 0.00 +0.295 HD ENDBRANCH 93 95 ENDBRANCH 92 93 ENDBRANCH 33 92 BRANCH 28 97 ATOM 97 C LIG 1 5.030 -4.619 0.442 0.00 0.00 +0.032 C BRANCH 97 98 ATOM 98 C LIG 1 4.987 -5.194 -0.982 0.00 0.00 +0.003 C BRANCH 98 99 ATOM 99 C LIG 1 5.175 -6.717 -0.965 0.00 0.00 +0.015 C BRANCH 99 100 ATOM 100 C LIG 1 5.004 -7.371 -2.339 0.00 0.00 +0.077 C BRANCH 100 101 ATOM 101 N LIG 1 6.045 -6.967 -3.280 0.00 0.00 -0.330 NA ATOM 102 H LIG 1 5.858 -7.409 -4.179 0.00 0.00 +0.118 HD ATOM 103 H LIG 1 5.994 -5.963 -3.442 0.00 0.00 +0.118 HD ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 28 97 BRANCH 17 104 ATOM 104 C LIG 1 -0.695 -6.590 -0.796 0.00 0.00 +0.033 C BRANCH 104 105 ATOM 105 C LIG 1 0.605 -6.773 -1.594 0.00 0.00 +0.023 C BRANCH 105 106 ATOM 106 C LIG 1 0.494 -7.864 -2.663 0.00 0.00 +0.115 C BRANCH 106 107 ATOM 107 N LIG 1 0.289 -9.185 -2.086 0.00 0.00 -0.356 N ATOM 108 H LIG 1 -0.568 -9.265 -1.557 0.00 0.00 +0.162 HD BRANCH 107 109 ATOM 109 C LIG 1 1.307 -9.880 -1.527 0.00 0.00 +0.188 C ATOM 110 N LIG 1 2.542 -9.540 -1.559 0.00 0.00 -0.269 NA ATOM 111 H LIG 1 3.100 -10.224 -1.047 0.00 0.00 +0.190 HD BRANCH 109 112 ATOM 112 N LIG 1 0.859 -11.002 -0.934 0.00 0.00 -0.370 N ATOM 113 H LIG 1 1.582 -11.664 -0.686 0.00 0.00 +0.159 HD ATOM 114 H LIG 1 0.127 -11.455 -1.470 0.00 0.00 +0.159 HD ENDBRANCH 109 112 ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 17 104 BRANCH 12 115 ATOM 115 C LIG 1 -3.905 -4.568 -0.764 0.00 0.00 +0.067 C BRANCH 115 116 ATOM 116 C LIG 1 -4.268 -5.764 0.092 0.00 0.00 -0.045 A ATOM 117 C LIG 1 -4.291 -7.042 -0.492 0.00 0.00 +0.004 A ATOM 118 C LIG 1 -4.649 -8.164 0.258 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -5.005 -8.025 1.595 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -5.016 -6.761 2.180 0.00 0.00 +0.000 A ATOM 121 C LIG 1 -4.663 -5.637 1.430 0.00 0.00 +0.004 A ENDBRANCH 115 116 ENDBRANCH 12 115 BRANCH 7 122 ATOM 122 C LIG 1 -6.494 0.094 0.992 0.00 0.00 +0.033 C BRANCH 122 123 ATOM 123 C LIG 1 -7.696 -0.812 0.703 0.00 0.00 +0.023 C BRANCH 123 124 ATOM 124 C LIG 1 -8.809 -0.586 1.725 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 N LIG 1 -9.937 -1.448 1.446 0.00 0.00 -0.356 N ATOM 126 H LIG 1 -9.725 -2.434 1.553 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 C LIG 1 -10.870 -1.229 0.497 0.00 0.00 +0.188 C ATOM 128 N LIG 1 -11.092 -0.170 -0.189 0.00 0.00 -0.269 NA ATOM 129 H LIG 1 -10.434 0.560 0.086 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 N LIG 1 -11.668 -2.298 0.323 0.00 0.00 -0.370 N ATOM 131 H LIG 1 -12.460 -2.028 -0.251 0.00 0.00 +0.159 HD ATOM 132 H LIG 1 -11.989 -2.694 1.197 0.00 0.00 +0.159 HD ENDBRANCH 127 130 ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 7 122 TORSDOF 32