REMARK Name = BDB065150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.141 -4.556 -3.266 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -4.059 -3.699 -1.887 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.763 -3.573 -2.358 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.259 -2.716 -2.156 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -4.793 -4.628 -2.212 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.502 -2.620 -0.867 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 -2.684 -1.292 0.386 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.297 -2.451 -0.031 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.108 -3.282 0.516 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -3.155 -0.170 0.227 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -1.231 -1.484 0.904 0.00 0.00 +0.169 C BRANCH 11 13 ATOM 12 C LIG 1 0.067 0.647 1.340 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -0.781 -0.354 1.719 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -0.679 -0.545 2.715 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 0.837 1.009 2.239 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 0.247 1.083 -0.116 0.00 0.00 +0.159 C BRANCH 16 18 ATOM 17 C LIG 1 -1.087 0.952 -2.195 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -0.981 1.275 -0.861 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -1.746 1.818 -0.443 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -0.226 0.272 -2.755 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 -2.329 1.511 -2.921 0.00 0.00 +0.163 C BRANCH 21 23 ATOM 22 C LIG 1 -2.585 3.852 -2.084 0.00 0.00 +0.236 C ATOM 23 N LIG 1 -2.154 2.956 -3.047 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -1.890 3.339 -3.953 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -2.986 3.460 -0.990 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -2.437 5.340 -2.491 0.00 0.00 +0.187 C BRANCH 26 28 ATOM 27 C LIG 1 -1.349 6.505 -4.377 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -2.064 5.415 -3.920 0.00 0.00 -0.300 N ATOM 29 H LIG 1 -2.872 5.266 -4.531 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -1.640 7.669 -4.106 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 -0.157 6.103 -5.266 0.00 0.00 +0.159 C BRANCH 31 34 ATOM 32 C LIG 1 -0.786 7.664 -8.648 0.00 0.00 +0.109 C ATOM 33 C LIG 1 -0.972 6.726 -7.490 0.00 0.00 +0.211 C ATOM 34 N LIG 1 -0.080 6.926 -6.454 0.00 0.00 -0.304 N ATOM 35 H LIG 1 0.544 7.737 -6.489 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 -1.841 5.865 -7.451 0.00 0.00 -0.276 OA ENDBRANCH 31 34 BRANCH 31 37 ATOM 37 C LIG 1 1.130 6.098 -4.423 0.00 0.00 +0.043 C BRANCH 37 38 ATOM 38 C LIG 1 1.599 7.473 -3.932 0.00 0.00 +0.123 C BRANCH 38 39 ATOM 39 C LIG 1 2.520 8.129 -4.924 0.00 0.00 +0.305 C ATOM 40 O LIG 1 2.163 8.522 -6.024 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 3.807 8.199 -4.504 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 3.968 7.850 -3.605 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 27 31 ENDBRANCH 26 28 BRANCH 26 43 ATOM 43 C LIG 1 -3.636 6.231 -2.095 0.00 0.00 +0.141 C ATOM 44 C LIG 1 -5.000 5.590 -2.316 0.00 0.00 +0.040 C BRANCH 43 45 ATOM 45 O LIG 1 -3.510 6.626 -0.727 0.00 0.00 -0.390 OA ATOM 46 H LIG 1 -4.245 7.231 -0.518 0.00 0.00 +0.210 HD ENDBRANCH 43 45 ENDBRANCH 26 43 ENDBRANCH 22 26 ENDBRANCH 21 23 BRANCH 21 47 ATOM 47 C LIG 1 -2.479 0.837 -4.291 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 -3.577 1.354 -5.199 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -3.374 1.302 -6.587 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -4.361 1.741 -7.471 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -5.572 2.220 -6.978 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -5.790 2.269 -5.604 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -4.802 1.832 -4.718 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 21 47 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 54 ATOM 54 C LIG 1 1.216 2.275 -0.284 0.00 0.00 +0.034 C BRANCH 54 55 ATOM 55 C LIG 1 0.671 3.688 0.007 0.00 0.00 -0.015 C ATOM 56 C LIG 1 0.113 3.864 1.415 0.00 0.00 +0.007 C ATOM 57 C LIG 1 1.795 4.711 -0.221 0.00 0.00 +0.007 C ENDBRANCH 54 55 ENDBRANCH 16 54 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 58 ATOM 58 C LIG 1 -0.891 -2.813 1.587 0.00 0.00 +0.152 C BRANCH 58 59 ATOM 59 C LIG 1 -1.471 -2.933 2.958 0.00 0.00 +0.307 C ATOM 60 O LIG 1 -0.830 -3.229 3.961 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 -2.792 -2.698 2.997 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 -3.009 -2.577 3.957 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 11 58 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 63 ATOM 63 C LIG 1 -5.103 -1.389 -1.566 0.00 0.00 +0.034 C BRANCH 63 64 ATOM 64 C LIG 1 -6.352 -0.823 -0.842 0.00 0.00 -0.015 C ATOM 65 C LIG 1 -6.932 0.353 -1.640 0.00 0.00 +0.007 C ATOM 66 C LIG 1 -6.108 -0.361 0.592 0.00 0.00 +0.007 C ENDBRANCH 63 64 ENDBRANCH 6 63 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 67 ATOM 67 C LIG 1 -0.694 -4.925 -2.821 0.00 0.00 +0.234 C ATOM 68 N LIG 1 -0.458 -4.711 -1.461 0.00 0.00 -0.302 N ATOM 69 H LIG 1 -1.335 -4.601 -0.963 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 0.115 -5.493 -3.538 0.00 0.00 -0.274 OA BRANCH 68 71 ATOM 71 C LIG 1 0.561 -5.489 -0.734 0.00 0.00 +0.159 C BRANCH 71 72 ATOM 72 C LIG 1 2.037 -5.242 -1.138 0.00 0.00 +0.234 C ATOM 73 N LIG 1 2.581 -4.042 -0.663 0.00 0.00 -0.302 N ATOM 74 H LIG 1 1.941 -3.260 -0.592 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 2.720 -6.070 -1.737 0.00 0.00 -0.274 OA BRANCH 73 76 ATOM 76 C LIG 1 4.016 -3.789 -0.871 0.00 0.00 +0.159 C BRANCH 76 77 ATOM 77 C LIG 1 4.776 -3.000 0.226 0.00 0.00 +0.234 C ATOM 78 N LIG 1 4.076 -2.053 0.942 0.00 0.00 -0.302 N ATOM 79 H LIG 1 3.072 -2.089 0.980 0.00 0.00 +0.150 HD ATOM 80 O LIG 1 5.997 -3.128 0.352 0.00 0.00 -0.274 OA BRANCH 78 81 ATOM 81 C LIG 1 4.781 -1.161 1.895 0.00 0.00 +0.159 C BRANCH 81 82 ATOM 82 C LIG 1 3.779 -0.392 2.791 0.00 0.00 +0.234 C ATOM 83 N LIG 1 2.580 -1.046 3.049 0.00 0.00 -0.302 N ATOM 84 H LIG 1 1.886 -0.342 2.805 0.00 0.00 +0.150 HD ATOM 85 O LIG 1 3.982 0.704 3.305 0.00 0.00 -0.274 OA BRANCH 83 86 ATOM 86 C LIG 1 2.279 -1.416 4.456 0.00 0.00 +0.159 C BRANCH 86 87 ATOM 87 C LIG 1 1.519 -0.321 5.279 0.00 0.00 +0.234 C ATOM 88 N LIG 1 0.353 0.122 4.658 0.00 0.00 -0.302 N ATOM 89 H LIG 1 0.585 0.604 3.784 0.00 0.00 +0.150 HD ATOM 90 O LIG 1 1.790 0.042 6.415 0.00 0.00 -0.274 OA BRANCH 88 91 ATOM 91 C LIG 1 -0.725 0.856 5.360 0.00 0.00 +0.159 C BRANCH 91 92 ATOM 92 C LIG 1 -0.342 2.351 5.357 0.00 0.00 +0.234 C ATOM 93 N LIG 1 0.665 2.700 6.244 0.00 0.00 -0.302 N ATOM 94 H LIG 1 1.253 1.908 6.539 0.00 0.00 +0.150 HD ATOM 95 O LIG 1 -0.830 3.142 4.563 0.00 0.00 -0.274 OA BRANCH 93 96 ATOM 96 C LIG 1 1.365 3.990 6.112 0.00 0.00 +0.167 C BRANCH 96 97 ATOM 97 C LIG 1 2.619 3.968 7.008 0.00 0.00 +0.231 C ATOM 98 O LIG 1 3.535 4.780 6.899 0.00 0.00 -0.274 OA ATOM 99 N LIG 1 2.615 3.043 8.012 0.00 0.00 -0.328 N ATOM 100 H LIG 1 1.731 2.684 8.364 0.00 0.00 +0.145 HD ATOM 101 H LIG 1 3.413 3.036 8.648 0.00 0.00 +0.145 HD ENDBRANCH 96 97 BRANCH 96 102 ATOM 102 C LIG 1 0.505 5.183 6.530 0.00 0.00 +0.127 C BRANCH 102 103 ATOM 103 C LIG 1 0.849 6.398 5.696 0.00 0.00 +0.213 C ATOM 104 O LIG 1 0.094 6.863 4.841 0.00 0.00 -0.276 OA ATOM 105 N LIG 1 2.044 6.999 5.963 0.00 0.00 -0.329 N ATOM 106 H LIG 1 2.815 6.476 6.386 0.00 0.00 +0.145 HD ATOM 107 H LIG 1 2.306 7.750 5.333 0.00 0.00 +0.145 HD ENDBRANCH 102 103 ENDBRANCH 96 102 ENDBRANCH 93 96 ENDBRANCH 91 92 BRANCH 91 108 ATOM 108 C LIG 1 -1.105 0.297 6.745 0.00 0.00 +0.043 C BRANCH 108 109 ATOM 109 C LIG 1 -2.608 0.040 6.890 0.00 0.00 +0.123 C BRANCH 109 110 ATOM 110 C LIG 1 -2.975 -1.368 6.521 0.00 0.00 +0.305 C ATOM 111 O LIG 1 -3.048 -1.825 5.390 0.00 0.00 -0.251 OA BRANCH 110 112 ATOM 112 O LIG 1 -3.159 -2.157 7.599 0.00 0.00 -0.481 OA ATOM 113 H LIG 1 -3.383 -3.051 7.260 0.00 0.00 +0.295 HD ENDBRANCH 110 112 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 91 108 ENDBRANCH 88 91 ENDBRANCH 86 87 BRANCH 86 114 ATOM 114 C LIG 1 3.487 -1.974 5.232 0.00 0.00 +0.034 C BRANCH 114 115 ATOM 115 C LIG 1 3.075 -2.949 6.357 0.00 0.00 -0.015 C ATOM 116 C LIG 1 4.225 -3.144 7.351 0.00 0.00 +0.007 C ATOM 117 C LIG 1 2.646 -4.307 5.802 0.00 0.00 +0.007 C ENDBRANCH 114 115 ENDBRANCH 86 114 ENDBRANCH 83 86 ENDBRANCH 81 82 BRANCH 81 118 ATOM 118 C LIG 1 5.685 -0.158 1.142 0.00 0.00 +0.034 C BRANCH 118 119 ATOM 119 C LIG 1 6.886 0.379 1.956 0.00 0.00 -0.015 C ATOM 120 C LIG 1 7.618 1.448 1.140 0.00 0.00 +0.007 C ATOM 121 C LIG 1 7.864 -0.723 2.363 0.00 0.00 +0.007 C ENDBRANCH 118 119 ENDBRANCH 81 118 ENDBRANCH 78 81 ENDBRANCH 76 77 BRANCH 76 122 ATOM 122 C LIG 1 4.335 -3.243 -2.276 0.00 0.00 +0.034 C BRANCH 122 123 ATOM 123 C LIG 1 4.108 -1.740 -2.531 0.00 0.00 -0.015 C ATOM 124 C LIG 1 4.523 -1.401 -3.971 0.00 0.00 +0.007 C ATOM 125 C LIG 1 2.671 -1.290 -2.297 0.00 0.00 +0.007 C ENDBRANCH 122 123 ENDBRANCH 76 122 ENDBRANCH 73 76 ENDBRANCH 71 72 BRANCH 71 126 ATOM 126 C LIG 1 0.196 -6.985 -0.672 0.00 0.00 +0.032 C BRANCH 126 127 ATOM 127 C LIG 1 1.125 -7.880 0.177 0.00 0.00 +0.003 C BRANCH 127 128 ATOM 128 C LIG 1 1.468 -7.324 1.554 0.00 0.00 +0.015 C BRANCH 128 129 ATOM 129 C LIG 1 2.348 -8.301 2.336 0.00 0.00 +0.077 C BRANCH 129 130 ATOM 130 N LIG 1 2.753 -7.699 3.606 0.00 0.00 -0.330 NA ATOM 131 H LIG 1 3.355 -6.894 3.418 0.00 0.00 +0.118 HD ATOM 132 H LIG 1 3.332 -8.362 4.121 0.00 0.00 +0.118 HD ENDBRANCH 129 130 ENDBRANCH 128 129 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 71 126 ENDBRANCH 68 71 ENDBRANCH 1 67 BRANCH 1 133 ATOM 133 C LIG 1 -2.301 -4.183 -4.740 0.00 0.00 +0.069 C BRANCH 133 134 ATOM 134 C LIG 1 -1.434 -3.087 -5.296 0.00 0.00 -0.020 A ATOM 135 C LIG 1 -1.455 -2.641 -6.665 0.00 0.00 +0.003 A ATOM 136 C LIG 1 -0.449 -1.686 -6.827 0.00 0.00 +0.047 A ATOM 137 C LIG 1 -0.167 -1.083 -8.058 0.00 0.00 +0.026 A ATOM 138 C LIG 1 -0.948 -1.449 -9.160 0.00 0.00 +0.002 A ATOM 139 C LIG 1 -1.971 -2.384 -9.029 0.00 0.00 +0.001 A ATOM 140 N LIG 1 0.133 -1.518 -5.598 0.00 0.00 -0.360 N ATOM 141 H LIG 1 0.883 -0.872 -5.396 0.00 0.00 +0.165 HD ATOM 142 C LIG 1 -2.235 -2.986 -7.790 0.00 0.00 +0.010 A ATOM 143 C LIG 1 -0.469 -2.329 -4.666 0.00 0.00 +0.087 A ENDBRANCH 133 134 ENDBRANCH 1 133 TORSDOF 60