REMARK Name = BDB061508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.275 -1.206 -0.865 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -7.324 -0.119 -0.574 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -8.533 -0.364 -0.579 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -6.930 1.171 -0.380 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -7.701 1.708 0.011 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.577 1.702 -0.115 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -5.323 1.555 1.409 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -6.117 0.921 2.115 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.191 1.980 2.013 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.186 1.743 3.007 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.131 2.947 1.670 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.856 2.458 2.389 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.942 1.786 3.426 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.601 2.649 1.892 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.054 2.234 2.553 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 0.024 3.735 1.116 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.387 4.864 2.112 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.495 5.399 2.788 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.707 5.229 2.259 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.883 4.786 1.501 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.943 5.844 1.833 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.580 6.265 3.253 0.00 0.00 +0.021 C ATOM 23 C LIG 1 3.362 3.390 1.947 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.864 2.784 2.897 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.392 2.789 1.274 0.00 0.00 -0.302 N ATOM 26 H LIG 1 4.578 1.905 1.739 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.516 2.741 -0.193 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.066 1.333 -0.510 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.334 0.437 -0.941 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.373 1.135 -0.144 0.00 0.00 -0.302 N ATOM 31 H LIG 1 6.775 1.798 0.526 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 7.000 -0.194 -0.119 0.00 0.00 +0.169 C ATOM 33 C LIG 1 7.739 -0.274 1.232 0.00 0.00 +0.234 C ATOM 34 O LIG 1 7.886 0.740 1.923 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 8.297 -1.444 1.643 0.00 0.00 -0.302 N ATOM 36 H LIG 1 8.683 -1.365 2.582 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.935 -2.812 1.250 0.00 0.00 +0.159 C ATOM 38 C LIG 1 7.148 -3.398 2.436 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.500 -3.180 3.597 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 6.067 -4.187 2.207 0.00 0.00 -0.305 N ATOM 41 H LIG 1 5.612 -4.535 3.052 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 5.396 -4.489 0.953 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.288 -5.513 1.216 0.00 0.00 +0.231 C ATOM 44 O LIG 1 3.874 -5.749 2.352 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.715 -6.141 0.152 0.00 0.00 -0.305 N ATOM 46 H LIG 1 3.062 -6.888 0.393 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.846 -5.799 -1.254 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.587 -6.044 -2.091 0.00 0.00 +0.231 C ATOM 49 O LIG 1 2.681 -6.405 -3.268 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.351 -5.707 -1.630 0.00 0.00 -0.302 N ATOM 51 H LIG 1 0.601 -6.024 -2.236 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.936 -5.094 -0.357 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.328 -4.236 -0.559 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.763 -5.196 -1.189 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.804 -3.843 -1.819 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -3.000 -2.751 -0.786 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -2.291 -1.745 -0.765 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.974 -2.858 0.155 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -3.974 -2.097 0.824 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.970 -3.919 0.361 0.00 0.00 +0.159 C ATOM 61 C LIG 1 -6.321 -3.736 -0.382 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -7.022 -4.725 -0.617 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 2.063 6.245 3.237 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -6.873 -2.522 -0.637 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -7.839 -2.603 -0.948 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.758 -6.164 0.745 0.00 0.00 +0.232 C ATOM 67 O LIG 1 1.096 -7.340 0.600 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 0.306 -5.742 1.961 0.00 0.00 -0.328 N ATOM 69 H LIG 1 0.429 -4.786 2.271 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 0.356 -6.445 2.693 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 60 71 ATOM 71 C LIG 1 -5.222 -4.025 1.881 0.00 0.00 +0.035 C BRANCH 71 72 ATOM 72 C LIG 1 -6.048 -5.236 2.367 0.00 0.00 -0.009 C ATOM 73 C LIG 1 -6.272 -5.124 3.892 0.00 0.00 +0.003 C ATOM 74 C LIG 1 -6.599 -6.455 4.579 0.00 0.00 +0.000 C ATOM 75 C LIG 1 -7.223 -7.455 3.620 0.00 0.00 +0.000 C ATOM 76 C LIG 1 -6.288 -7.769 2.451 0.00 0.00 +0.000 C ATOM 77 C LIG 1 -5.408 -6.586 2.027 0.00 0.00 +0.003 C ENDBRANCH 71 72 ENDBRANCH 60 71 BRANCH 37 78 ATOM 78 C LIG 1 9.227 -3.610 1.019 0.00 0.00 +0.033 C BRANCH 78 79 ATOM 79 C LIG 1 8.998 -4.944 0.307 0.00 0.00 +0.023 C BRANCH 79 80 ATOM 80 C LIG 1 10.307 -5.713 0.141 0.00 0.00 +0.115 C BRANCH 80 81 ATOM 81 N LIG 1 10.108 -6.886 -0.691 0.00 0.00 -0.356 N ATOM 82 H LIG 1 9.995 -6.669 -1.674 0.00 0.00 +0.162 HD BRANCH 81 83 ATOM 83 C LIG 1 9.449 -8.002 -0.318 0.00 0.00 +0.188 C ATOM 84 N LIG 1 9.090 -8.369 0.854 0.00 0.00 -0.269 NA ATOM 85 H LIG 1 9.391 -7.680 1.542 0.00 0.00 +0.190 HD BRANCH 83 86 ATOM 86 N LIG 1 9.172 -8.788 -1.376 0.00 0.00 -0.370 N ATOM 87 H LIG 1 9.986 -8.939 -1.953 0.00 0.00 +0.159 HD ATOM 88 H LIG 1 8.807 -9.680 -1.051 0.00 0.00 +0.159 HD ENDBRANCH 83 86 ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 37 78 BRANCH 27 89 ATOM 89 C LIG 1 5.397 3.871 -0.752 0.00 0.00 +0.032 C BRANCH 89 90 ATOM 90 C LIG 1 5.663 3.800 -2.265 0.00 0.00 +0.003 C BRANCH 90 91 ATOM 91 C LIG 1 4.419 3.739 -3.162 0.00 0.00 +0.015 C BRANCH 91 92 ATOM 92 C LIG 1 3.437 4.901 -3.004 0.00 0.00 +0.077 C BRANCH 92 93 ATOM 93 N LIG 1 4.007 6.180 -3.394 0.00 0.00 -0.330 NA ATOM 94 H LIG 1 4.798 6.420 -2.799 0.00 0.00 +0.118 HD ATOM 95 H LIG 1 3.312 6.921 -3.238 0.00 0.00 +0.118 HD ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 27 89 BRANCH 32 96 ATOM 96 C LIG 1 7.988 -0.341 -1.268 0.00 0.00 +0.152 C BRANCH 96 97 ATOM 97 C LIG 1 7.378 -1.080 -2.422 0.00 0.00 +0.307 C ATOM 98 O LIG 1 7.171 -0.629 -3.537 0.00 0.00 -0.251 OA BRANCH 97 99 ATOM 99 O LIG 1 7.115 -2.373 -2.146 0.00 0.00 -0.481 OA ATOM 100 H LIG 1 6.770 -2.707 -3.007 0.00 0.00 +0.295 HD ENDBRANCH 97 99 ENDBRANCH 96 97 ENDBRANCH 32 96 BRANCH 16 101 ATOM 101 C LIG 1 -0.747 4.257 -0.104 0.00 0.00 +0.033 C BRANCH 101 102 ATOM 102 C LIG 1 0.148 5.091 -1.028 0.00 0.00 +0.023 C BRANCH 102 103 ATOM 103 C LIG 1 -0.650 5.947 -2.012 0.00 0.00 +0.115 C BRANCH 103 104 ATOM 104 N LIG 1 0.234 6.780 -2.812 0.00 0.00 -0.356 N ATOM 105 H LIG 1 0.693 6.310 -3.583 0.00 0.00 +0.162 HD BRANCH 104 106 ATOM 106 C LIG 1 0.919 7.825 -2.292 0.00 0.00 +0.188 C ATOM 107 N LIG 1 0.818 8.241 -1.085 0.00 0.00 -0.269 NA ATOM 108 H LIG 1 1.444 9.031 -0.924 0.00 0.00 +0.190 HD BRANCH 106 109 ATOM 109 N LIG 1 1.748 8.380 -3.198 0.00 0.00 -0.370 N ATOM 110 H LIG 1 2.091 9.299 -2.930 0.00 0.00 +0.159 HD ATOM 111 H LIG 1 1.338 8.426 -4.126 0.00 0.00 +0.159 HD ENDBRANCH 106 109 ENDBRANCH 104 106 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 16 101 BRANCH 11 112 ATOM 112 C LIG 1 -3.537 4.383 2.056 0.00 0.00 +0.067 C BRANCH 112 113 ATOM 113 C LIG 1 -4.247 4.535 3.382 0.00 0.00 -0.045 A ATOM 114 C LIG 1 -5.646 4.491 3.449 0.00 0.00 +0.004 A ATOM 115 C LIG 1 -6.305 4.604 4.674 0.00 0.00 +0.000 A ATOM 116 C LIG 1 -5.566 4.782 5.845 0.00 0.00 +0.000 A ATOM 117 C LIG 1 -4.176 4.835 5.789 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -3.516 4.713 4.564 0.00 0.00 +0.004 A ENDBRANCH 112 113 ENDBRANCH 11 112 BRANCH 6 119 ATOM 119 C LIG 1 -5.512 3.122 -0.695 0.00 0.00 +0.033 C BRANCH 119 120 ATOM 120 C LIG 1 -5.800 3.125 -2.207 0.00 0.00 +0.023 C BRANCH 120 121 ATOM 121 C LIG 1 -5.703 4.521 -2.819 0.00 0.00 +0.115 C BRANCH 121 122 ATOM 122 N LIG 1 -5.990 4.433 -4.249 0.00 0.00 -0.356 N ATOM 123 H LIG 1 -6.718 3.750 -4.445 0.00 0.00 +0.162 HD BRANCH 122 124 ATOM 124 C LIG 1 -6.109 5.538 -5.024 0.00 0.00 +0.188 C ATOM 125 N LIG 1 -6.957 5.670 -5.975 0.00 0.00 -0.269 NA ATOM 126 H LIG 1 -7.517 4.820 -6.061 0.00 0.00 +0.190 HD BRANCH 124 127 ATOM 127 N LIG 1 -5.250 6.540 -4.762 0.00 0.00 -0.370 N ATOM 128 H LIG 1 -4.297 6.213 -4.698 0.00 0.00 +0.159 HD ATOM 129 H LIG 1 -5.342 7.245 -5.491 0.00 0.00 +0.159 HD ENDBRANCH 124 127 ENDBRANCH 122 124 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 6 119 BRANCH 1 130 ATOM 130 C LIG 1 -5.698 -1.090 -2.290 0.00 0.00 +0.034 C BRANCH 130 132 ATOM 131 C LIG 1 -7.714 -1.930 -3.652 0.00 0.00 +0.007 C ATOM 132 C LIG 1 -6.687 -0.817 -3.447 0.00 0.00 -0.015 C ATOM 133 C LIG 1 -5.898 -0.614 -4.748 0.00 0.00 +0.007 C ENDBRANCH 130 132 ENDBRANCH 1 130 TORSDOF 33