REMARK Name = BDB061456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.498 0.067 1.736 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -3.886 0.347 0.327 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -2.850 -0.212 -0.036 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.621 1.115 -0.546 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.280 1.800 -0.173 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.270 1.231 -1.965 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.858 2.529 -2.565 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.729 2.515 -3.442 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.430 3.737 -2.118 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -5.002 4.501 -2.468 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.285 4.079 -1.262 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -3.583 3.803 0.217 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -4.737 3.708 0.649 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -2.567 3.692 1.118 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.949 3.503 2.047 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -1.190 3.146 0.969 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.881 2.543 2.375 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -1.832 2.428 3.173 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.366 2.105 2.750 0.00 0.00 -0.288 N ATOM 20 C LIG 1 1.637 2.052 2.002 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.625 1.406 2.995 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.037 1.740 4.356 0.00 0.00 +0.021 C ATOM 23 C LIG 1 1.564 1.166 0.757 0.00 0.00 +0.234 C ATOM 24 O LIG 1 0.666 0.340 0.594 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 2.544 1.215 -0.186 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.378 0.494 -0.877 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.367 2.330 -0.661 0.00 0.00 +0.159 C ATOM 28 C LIG 1 3.869 1.899 -2.053 0.00 0.00 +0.234 C ATOM 29 O LIG 1 3.560 2.568 -3.047 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.558 0.744 -2.280 0.00 0.00 -0.302 N ATOM 31 H LIG 1 4.676 0.677 -3.288 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.646 0.031 -1.569 0.00 0.00 +0.169 C ATOM 33 C LIG 1 5.354 -0.679 -0.225 0.00 0.00 +0.234 C ATOM 34 O LIG 1 4.635 -0.205 0.655 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 5.934 -1.878 0.071 0.00 0.00 -0.302 N ATOM 36 H LIG 1 5.680 -2.182 1.003 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.114 -2.518 -0.534 0.00 0.00 +0.159 C ATOM 38 C LIG 1 6.858 -3.114 -1.929 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.739 -3.036 -2.794 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 5.699 -3.753 -2.241 0.00 0.00 -0.305 N ATOM 41 H LIG 1 5.722 -4.132 -3.182 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.739 -4.406 -1.363 0.00 0.00 +0.200 C ATOM 43 C LIG 1 5.061 -5.905 -1.288 0.00 0.00 +0.231 C ATOM 44 O LIG 1 6.217 -6.327 -1.351 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 4.063 -6.812 -1.088 0.00 0.00 -0.305 N ATOM 46 H LIG 1 4.386 -7.772 -1.155 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.625 -6.580 -1.051 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.030 -6.474 -2.463 0.00 0.00 +0.231 C ATOM 49 O LIG 1 2.603 -5.853 -3.360 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 0.815 -7.030 -2.724 0.00 0.00 -0.302 N ATOM 51 H LIG 1 0.493 -6.872 -3.678 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 -0.121 -7.760 -1.861 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.728 -6.923 -0.725 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.393 -5.310 -1.247 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.558 -4.987 0.133 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -1.832 -4.757 1.454 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -0.945 -5.516 1.867 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -2.167 -3.704 2.246 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -1.566 -3.596 3.064 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -3.268 -2.731 2.167 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -2.754 -1.443 2.846 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -1.765 -1.467 3.588 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 0.551 1.612 4.106 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -3.421 -0.261 2.684 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -2.884 0.523 3.056 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 -1.207 -8.383 -2.765 0.00 0.00 +0.232 C ATOM 67 O LIG 1 -1.267 -8.182 -3.977 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -2.116 -9.203 -2.167 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -1.964 -9.627 -1.261 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -2.770 -9.661 -2.792 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 7.687 -3.565 0.432 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 9.022 -4.190 0.012 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 10.160 -3.218 -0.321 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 10.371 -2.214 0.709 0.00 0.00 -0.356 N ATOM 75 H LIG 1 9.686 -1.476 0.732 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 10.938 -2.492 1.902 0.00 0.00 +0.188 C ATOM 77 N LIG 1 11.406 -3.629 2.255 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 11.758 -3.584 3.213 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 10.986 -1.406 2.695 0.00 0.00 -0.370 N ATOM 80 H LIG 1 11.140 -0.552 2.174 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 11.620 -1.491 3.478 0.00 0.00 +0.159 HD ENDBRANCH 76 79 ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 37 71 BRANCH 60 82 ATOM 82 C LIG 1 -4.515 -3.252 2.911 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -5.255 -4.336 2.155 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -5.955 -4.029 0.983 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -6.594 -5.033 0.260 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -6.553 -6.345 0.716 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -5.876 -6.671 1.885 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -5.219 -5.669 2.599 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -7.194 -7.290 -0.029 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -7.109 -8.148 0.417 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 4.478 2.853 0.253 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 5.129 4.127 -0.316 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 6.214 4.677 0.617 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 6.985 5.843 -0.008 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 7.809 5.383 -1.119 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 8.196 6.189 -1.613 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 8.611 4.863 -0.757 0.00 0.00 +0.118 HD ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 27 91 BRANCH 32 98 ATOM 98 C LIG 1 6.936 0.851 -1.500 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 7.851 0.404 -2.601 0.00 0.00 +0.307 C ATOM 100 O LIG 1 7.551 0.255 -3.767 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 9.097 0.136 -2.159 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 9.556 -0.211 -2.955 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 -0.234 4.218 0.447 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 -0.176 5.505 1.292 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 0.780 6.555 0.713 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 0.419 6.885 -0.647 0.00 0.00 -0.356 N ATOM 107 H LIG 1 1.113 6.614 -1.341 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 -0.236 7.974 -1.085 0.00 0.00 +0.188 C ATOM 109 N LIG 1 -0.048 8.376 -2.292 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 -0.588 9.225 -2.459 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 -1.087 8.577 -0.232 0.00 0.00 -0.370 N ATOM 112 H LIG 1 -1.555 7.933 0.389 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 -1.779 9.154 -0.691 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 16 103 BRANCH 11 114 ATOM 114 C LIG 1 -2.885 5.561 -1.461 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -3.990 6.602 -1.400 0.00 0.00 -0.045 A ATOM 116 C LIG 1 -4.294 7.360 -2.543 0.00 0.00 +0.004 A ATOM 117 C LIG 1 -5.301 8.328 -2.511 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -6.019 8.554 -1.337 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -5.713 7.821 -0.193 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -4.696 6.862 -0.221 0.00 0.00 +0.004 A ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 121 ATOM 121 C LIG 1 -4.749 -0.013 -2.747 0.00 0.00 +0.033 C BRANCH 121 122 ATOM 122 C LIG 1 -6.226 -0.356 -2.497 0.00 0.00 +0.023 C BRANCH 122 123 ATOM 123 C LIG 1 -6.834 -1.160 -3.650 0.00 0.00 +0.115 C BRANCH 123 124 ATOM 124 N LIG 1 -8.287 -1.210 -3.518 0.00 0.00 -0.356 N ATOM 125 H LIG 1 -8.671 -0.269 -3.552 0.00 0.00 +0.162 HD BRANCH 124 126 ATOM 126 C LIG 1 -8.911 -1.878 -2.527 0.00 0.00 +0.188 C ATOM 127 N LIG 1 -9.795 -1.300 -1.799 0.00 0.00 -0.269 NA ATOM 128 H LIG 1 -10.142 -1.965 -1.105 0.00 0.00 +0.190 HD BRANCH 126 129 ATOM 129 N LIG 1 -8.560 -3.171 -2.399 0.00 0.00 -0.370 N ATOM 130 H LIG 1 -8.309 -3.572 -3.298 0.00 0.00 +0.159 HD ATOM 131 H LIG 1 -9.259 -3.743 -1.940 0.00 0.00 +0.159 HD ENDBRANCH 126 129 ENDBRANCH 124 126 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 6 121 BRANCH 1 132 ATOM 132 C LIG 1 -5.364 1.191 2.337 0.00 0.00 +0.034 C BRANCH 132 134 ATOM 133 C LIG 1 -7.385 -0.125 3.156 0.00 0.00 +0.007 C ATOM 134 C LIG 1 -6.208 0.768 3.559 0.00 0.00 -0.015 C ATOM 135 C LIG 1 -6.733 2.019 4.270 0.00 0.00 +0.007 C ENDBRANCH 132 134 ENDBRANCH 1 132 TORSDOF 34