REMARK Name = BDB065152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.695 -3.392 -3.578 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.354 -4.139 -2.399 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.248 -3.460 -1.200 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.753 -2.569 -1.249 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.887 -5.239 -2.513 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.268 -3.532 -0.154 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 3.508 -2.723 -0.629 0.00 0.00 +0.234 C ATOM 8 N LIG 1 4.400 -2.213 0.269 0.00 0.00 -0.302 N ATOM 9 H LIG 1 5.209 -1.798 -0.182 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 3.748 -2.534 -1.827 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 4.304 -2.118 1.734 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 4.584 -0.678 2.254 0.00 0.00 +0.234 C ATOM 13 N LIG 1 5.268 0.151 1.384 0.00 0.00 -0.302 N ATOM 14 H LIG 1 5.006 0.074 0.405 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 4.340 -0.341 3.413 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 5.728 1.482 1.806 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 C LIG 1 4.642 2.501 1.418 0.00 0.00 +0.234 C ATOM 18 N LIG 1 4.179 3.305 2.437 0.00 0.00 -0.302 N ATOM 19 H LIG 1 4.809 3.475 3.213 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 4.193 2.577 0.276 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 3.186 4.341 2.158 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LIG 1 3.926 5.515 1.478 0.00 0.00 +0.234 C ATOM 23 N LIG 1 3.443 6.045 0.315 0.00 0.00 -0.302 N ATOM 24 H LIG 1 4.065 6.766 -0.050 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 4.934 6.010 1.989 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 2.666 5.359 -0.728 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 C LIG 1 3.432 5.547 -2.058 0.00 0.00 +0.234 C ATOM 28 N LIG 1 2.966 4.805 -3.123 0.00 0.00 -0.302 N ATOM 29 H LIG 1 2.007 4.467 -3.082 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 4.401 6.303 -2.155 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.445 5.088 -4.469 0.00 0.00 +0.167 C BRANCH 31 32 ATOM 32 C LIG 1 2.641 6.259 -5.063 0.00 0.00 +0.231 C ATOM 33 O LIG 1 1.531 6.607 -4.668 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 3.227 6.899 -6.122 0.00 0.00 -0.328 N ATOM 35 H LIG 1 4.238 6.919 -6.197 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 2.739 7.734 -6.424 0.00 0.00 +0.145 HD ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 3.402 3.875 -5.399 0.00 0.00 +0.127 C BRANCH 37 38 ATOM 38 C LIG 1 2.025 3.262 -5.525 0.00 0.00 +0.213 C ATOM 39 O LIG 1 1.144 3.358 -4.676 0.00 0.00 -0.276 OA ATOM 40 N LIG 1 1.837 2.500 -6.642 0.00 0.00 -0.329 N ATOM 41 H LIG 1 2.632 2.075 -7.101 0.00 0.00 +0.145 HD ATOM 42 H LIG 1 0.986 1.946 -6.646 0.00 0.00 +0.145 HD ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 43 ATOM 43 C LIG 1 1.239 5.924 -0.800 0.00 0.00 +0.041 C BRANCH 43 44 ATOM 44 C LIG 1 0.194 4.812 -0.880 0.00 0.00 +0.098 C BRANCH 44 45 ATOM 45 C LIG 1 -1.211 5.331 -0.661 0.00 0.00 +0.211 C ATOM 46 O LIG 1 -1.591 6.457 -0.955 0.00 0.00 -0.276 OA ATOM 47 N LIG 1 -2.087 4.419 -0.144 0.00 0.00 -0.329 N ATOM 48 H LIG 1 -1.760 3.646 0.422 0.00 0.00 +0.145 HD ATOM 49 H LIG 1 -2.982 4.806 0.136 0.00 0.00 +0.145 HD ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 26 43 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 50 ATOM 50 C LIG 1 2.549 4.825 3.477 0.00 0.00 +0.034 C BRANCH 50 51 ATOM 51 C LIG 1 1.225 5.590 3.276 0.00 0.00 -0.015 C ATOM 52 C LIG 1 0.904 6.437 4.510 0.00 0.00 +0.007 C ATOM 53 C LIG 1 0.065 4.631 3.001 0.00 0.00 +0.007 C ENDBRANCH 50 51 ENDBRANCH 21 50 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 54 ATOM 54 C LIG 1 7.045 1.800 1.086 0.00 0.00 +0.034 C BRANCH 54 55 ATOM 55 C LIG 1 7.667 3.172 1.410 0.00 0.00 -0.015 C ATOM 56 C LIG 1 8.018 3.325 2.890 0.00 0.00 +0.007 C ATOM 57 C LIG 1 8.925 3.375 0.559 0.00 0.00 +0.007 C ENDBRANCH 54 55 ENDBRANCH 16 54 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 58 ATOM 58 C LIG 1 5.316 -3.102 2.353 0.00 0.00 +0.034 C BRANCH 58 59 ATOM 59 C LIG 1 5.171 -3.364 3.868 0.00 0.00 -0.015 C ATOM 60 C LIG 1 6.167 -4.448 4.296 0.00 0.00 +0.007 C ATOM 61 C LIG 1 3.760 -3.786 4.277 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 11 58 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 62 ATOM 62 C LIG 1 2.671 -4.946 0.283 0.00 0.00 +0.033 C BRANCH 62 63 ATOM 63 C LIG 1 1.484 -5.796 0.731 0.00 0.00 +0.023 C BRANCH 63 64 ATOM 64 C LIG 1 1.933 -7.198 1.133 0.00 0.00 +0.115 C BRANCH 64 65 ATOM 65 N LIG 1 0.782 -7.984 1.522 0.00 0.00 -0.356 N ATOM 66 H LIG 1 -0.037 -7.868 0.938 0.00 0.00 +0.162 HD BRANCH 65 67 ATOM 67 C LIG 1 0.711 -8.917 2.492 0.00 0.00 +0.188 C ATOM 68 N LIG 1 -0.374 -9.526 2.815 0.00 0.00 -0.269 NA ATOM 69 H LIG 1 -1.141 -9.177 2.241 0.00 0.00 +0.190 HD BRANCH 67 70 ATOM 70 N LIG 1 1.846 -9.211 3.150 0.00 0.00 -0.370 N ATOM 71 H LIG 1 1.675 -10.005 3.761 0.00 0.00 +0.159 HD ATOM 72 H LIG 1 2.614 -9.415 2.527 0.00 0.00 +0.159 HD ENDBRANCH 67 70 ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 6 62 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 74 ATOM 73 C LIG 1 0.798 -0.884 -4.058 0.00 0.00 +0.234 C ATOM 74 N LIG 1 1.343 -2.067 -3.654 0.00 0.00 -0.302 N ATOM 75 H LIG 1 2.357 -2.099 -3.763 0.00 0.00 +0.150 HD ATOM 76 O LIG 1 1.549 -0.007 -4.501 0.00 0.00 -0.274 OA BRANCH 73 77 ATOM 77 C LIG 1 -0.672 -0.568 -3.696 0.00 0.00 +0.159 C BRANCH 77 79 ATOM 78 C LIG 1 -0.364 -0.164 -1.261 0.00 0.00 +0.234 C ATOM 79 N LIG 1 -0.529 0.330 -2.544 0.00 0.00 -0.302 N ATOM 80 H LIG 1 -0.023 1.191 -2.760 0.00 0.00 +0.150 HD ATOM 81 O LIG 1 -0.646 -1.318 -0.949 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 C LIG 1 0.295 0.848 -0.305 0.00 0.00 +0.169 C BRANCH 82 84 ATOM 83 C LIG 1 0.212 0.063 2.093 0.00 0.00 +0.234 C ATOM 84 N LIG 1 -0.258 0.834 1.048 0.00 0.00 -0.302 N ATOM 85 H LIG 1 -1.214 1.174 1.173 0.00 0.00 +0.150 HD ATOM 86 O LIG 1 1.049 -0.823 1.965 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 C LIG 1 -0.411 0.467 3.451 0.00 0.00 +0.159 C BRANCH 87 89 ATOM 88 C LIG 1 -2.820 0.201 2.921 0.00 0.00 +0.234 C ATOM 89 N LIG 1 -1.702 -0.188 3.626 0.00 0.00 -0.302 N ATOM 90 H LIG 1 -1.662 -1.142 3.970 0.00 0.00 +0.150 HD ATOM 91 O LIG 1 -2.756 1.110 2.083 0.00 0.00 -0.274 OA BRANCH 88 92 ATOM 92 C LIG 1 -4.159 -0.516 3.235 0.00 0.00 +0.163 C BRANCH 92 94 ATOM 93 C LIG 1 -6.243 -0.941 1.958 0.00 0.00 +0.236 C ATOM 94 N LIG 1 -4.885 -0.696 1.981 0.00 0.00 -0.302 N ATOM 95 H LIG 1 -4.537 -0.196 1.165 0.00 0.00 +0.150 HD ATOM 96 O LIG 1 -6.890 -1.215 2.967 0.00 0.00 -0.274 OA BRANCH 93 97 ATOM 97 C LIG 1 -6.851 -1.056 0.546 0.00 0.00 +0.187 C BRANCH 97 99 ATOM 98 C LIG 1 -6.302 1.200 -0.315 0.00 0.00 +0.234 C ATOM 99 N LIG 1 -6.201 -0.171 -0.435 0.00 0.00 -0.300 N ATOM 100 H LIG 1 -6.273 -0.522 -1.397 0.00 0.00 +0.150 HD ATOM 101 O LIG 1 -6.534 1.757 0.750 0.00 0.00 -0.274 OA BRANCH 98 102 ATOM 102 C LIG 1 -6.081 1.970 -1.641 0.00 0.00 +0.159 C BRANCH 102 105 ATOM 103 C LIG 1 -9.075 1.230 -3.858 0.00 0.00 +0.109 C ATOM 104 C LIG 1 -7.852 0.934 -3.035 0.00 0.00 +0.211 C ATOM 105 N LIG 1 -7.342 2.021 -2.374 0.00 0.00 -0.304 N ATOM 106 H LIG 1 -7.727 2.943 -2.599 0.00 0.00 +0.149 HD ATOM 107 O LIG 1 -7.347 -0.185 -2.978 0.00 0.00 -0.276 OA ENDBRANCH 102 105 BRANCH 102 108 ATOM 108 C LIG 1 -5.535 3.377 -1.331 0.00 0.00 +0.043 C BRANCH 108 109 ATOM 109 C LIG 1 -4.963 4.104 -2.553 0.00 0.00 +0.123 C BRANCH 109 110 ATOM 110 C LIG 1 -6.023 4.704 -3.445 0.00 0.00 +0.305 C ATOM 111 O LIG 1 -7.230 4.549 -3.299 0.00 0.00 -0.251 OA BRANCH 110 112 ATOM 112 O LIG 1 -5.504 5.436 -4.456 0.00 0.00 -0.481 OA ATOM 113 H LIG 1 -4.530 5.516 -4.427 0.00 0.00 +0.295 HD ENDBRANCH 110 112 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 102 108 ENDBRANCH 98 102 ENDBRANCH 97 99 BRANCH 97 114 ATOM 114 C LIG 1 -6.700 -2.532 0.095 0.00 0.00 +0.141 C ATOM 115 C LIG 1 -7.780 -3.442 0.669 0.00 0.00 +0.040 C BRANCH 114 116 ATOM 116 O LIG 1 -6.734 -2.626 -1.340 0.00 0.00 -0.390 OA ATOM 117 H LIG 1 -7.630 -2.397 -1.645 0.00 0.00 +0.210 HD ENDBRANCH 114 116 ENDBRANCH 97 114 ENDBRANCH 93 97 ENDBRANCH 92 94 BRANCH 92 118 ATOM 118 C LIG 1 -4.070 -1.795 4.092 0.00 0.00 +0.067 C BRANCH 118 119 ATOM 119 C LIG 1 -3.274 -2.991 3.603 0.00 0.00 -0.045 A ATOM 120 C LIG 1 -3.050 -4.038 4.518 0.00 0.00 +0.004 A ATOM 121 C LIG 1 -2.312 -5.167 4.157 0.00 0.00 +0.000 A ATOM 122 C LIG 1 -1.786 -5.269 2.875 0.00 0.00 +0.000 A ATOM 123 C LIG 1 -1.999 -4.244 1.954 0.00 0.00 +0.000 A ATOM 124 C LIG 1 -2.746 -3.115 2.312 0.00 0.00 +0.004 A ENDBRANCH 118 119 ENDBRANCH 92 118 ENDBRANCH 88 92 ENDBRANCH 87 89 BRANCH 87 125 ATOM 125 C LIG 1 0.568 0.132 4.590 0.00 0.00 +0.034 C BRANCH 125 126 ATOM 126 C LIG 1 0.357 0.956 5.878 0.00 0.00 -0.015 C ATOM 127 C LIG 1 -0.942 0.604 6.601 0.00 0.00 +0.007 C ATOM 128 C LIG 1 1.547 0.741 6.818 0.00 0.00 +0.007 C ENDBRANCH 125 126 ENDBRANCH 87 125 ENDBRANCH 83 87 ENDBRANCH 82 84 BRANCH 82 129 ATOM 129 C LIG 1 1.813 0.651 -0.327 0.00 0.00 +0.152 C BRANCH 129 130 ATOM 130 C LIG 1 2.485 1.040 -1.611 0.00 0.00 +0.307 C ATOM 131 O LIG 1 3.583 0.652 -1.976 0.00 0.00 -0.251 OA BRANCH 130 132 ATOM 132 O LIG 1 1.751 1.873 -2.369 0.00 0.00 -0.481 OA ATOM 133 H LIG 1 2.186 1.833 -3.254 0.00 0.00 +0.295 HD ENDBRANCH 130 132 ENDBRANCH 129 130 ENDBRANCH 82 129 ENDBRANCH 78 82 ENDBRANCH 77 79 BRANCH 77 134 ATOM 134 C LIG 1 -1.350 0.164 -4.862 0.00 0.00 +0.034 C BRANCH 134 135 ATOM 135 C LIG 1 -2.759 0.709 -4.561 0.00 0.00 -0.015 C ATOM 136 C LIG 1 -3.722 -0.377 -4.086 0.00 0.00 +0.007 C ATOM 137 C LIG 1 -3.321 1.393 -5.809 0.00 0.00 +0.007 C ENDBRANCH 134 135 ENDBRANCH 77 134 ENDBRANCH 73 77 ENDBRANCH 1 74 BRANCH 1 138 ATOM 138 C LIG 1 0.880 -4.191 -4.880 0.00 0.00 +0.069 C BRANCH 138 139 ATOM 139 C LIG 1 0.326 -3.499 -6.091 0.00 0.00 -0.020 A ATOM 140 C LIG 1 -1.049 -3.420 -6.486 0.00 0.00 +0.003 A ATOM 141 C LIG 1 -1.101 -2.656 -7.654 0.00 0.00 +0.047 A ATOM 142 C LIG 1 -2.299 -2.352 -8.311 0.00 0.00 +0.026 A ATOM 143 C LIG 1 -3.482 -2.846 -7.757 0.00 0.00 +0.002 A ATOM 144 C LIG 1 -3.462 -3.623 -6.601 0.00 0.00 +0.001 A ATOM 145 N LIG 1 0.190 -2.309 -7.972 0.00 0.00 -0.360 N ATOM 146 H LIG 1 0.454 -1.765 -8.781 0.00 0.00 +0.165 HD ATOM 147 C LIG 1 -2.255 -3.919 -5.955 0.00 0.00 +0.010 A ATOM 148 C LIG 1 1.054 -2.797 -7.032 0.00 0.00 +0.087 A ENDBRANCH 138 139 ENDBRANCH 1 138 TORSDOF 60