REMARK Name = BDB061482 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.317 1.551 -2.103 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -6.051 0.471 -2.943 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -6.252 0.646 -4.151 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -6.558 -0.656 -2.365 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -7.000 -1.216 -3.096 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.862 -1.525 -1.399 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -5.288 -2.705 -2.231 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.744 -2.957 -3.357 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.368 -3.550 -1.691 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.149 -4.353 -2.290 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.524 -3.349 -0.509 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -2.291 -2.538 -0.973 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.449 -1.326 -1.196 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.082 -3.055 -1.315 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.437 -2.285 -1.478 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.409 -4.315 -0.945 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.113 -4.096 0.515 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.392 -3.226 1.241 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.087 -4.917 1.053 0.00 0.00 -0.288 N ATOM 20 C LIG 1 1.566 -4.646 2.430 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.340 -5.907 2.820 0.00 0.00 +0.033 C ATOM 22 C LIG 1 1.680 -6.992 1.981 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.470 -3.395 2.499 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.642 -2.767 3.541 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.140 -3.131 1.321 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.631 -3.471 0.505 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.810 -1.845 1.073 0.00 0.00 +0.159 C ATOM 28 C LIG 1 3.158 -1.300 -0.229 0.00 0.00 +0.234 C ATOM 29 O LIG 1 2.242 -1.932 -0.771 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 3.520 -0.151 -0.845 0.00 0.00 -0.302 N ATOM 31 H LIG 1 2.925 0.005 -1.651 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 4.672 0.761 -0.683 0.00 0.00 +0.169 C ATOM 33 C LIG 1 4.544 1.553 0.629 0.00 0.00 +0.234 C ATOM 34 O LIG 1 3.445 1.688 1.179 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 5.609 2.145 1.232 0.00 0.00 -0.302 N ATOM 36 H LIG 1 5.314 2.586 2.106 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.014 2.418 0.865 0.00 0.00 +0.159 C ATOM 38 C LIG 1 7.100 3.539 -0.202 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.580 3.337 -1.319 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 6.619 4.793 0.057 0.00 0.00 -0.305 N ATOM 41 H LIG 1 6.842 5.417 -0.708 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 6.508 5.427 1.363 0.00 0.00 +0.200 C ATOM 43 C LIG 1 5.280 4.962 2.139 0.00 0.00 +0.231 C ATOM 44 O LIG 1 5.394 4.247 3.138 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 4.027 5.236 1.679 0.00 0.00 -0.305 N ATOM 46 H LIG 1 3.301 4.891 2.298 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.652 6.188 0.649 0.00 0.00 +0.200 C ATOM 48 C LIG 1 3.480 7.561 1.297 0.00 0.00 +0.231 C ATOM 49 O LIG 1 4.442 8.155 1.786 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 2.238 8.105 1.407 0.00 0.00 -0.302 N ATOM 51 H LIG 1 2.218 9.009 1.876 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.936 7.604 0.933 0.00 0.00 +0.168 C ATOM 53 C LIG 1 0.364 6.553 1.894 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.361 5.981 1.659 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.191 4.755 0.319 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -1.359 5.387 -1.048 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -0.624 6.307 -1.425 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -2.268 4.907 -1.935 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -2.187 5.340 -2.853 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -3.590 4.285 -1.709 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -3.928 3.530 -3.015 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -3.401 3.869 -4.082 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.388 -6.285 0.669 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.918 2.598 -3.068 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -5.048 2.284 -4.033 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.046 8.854 0.825 0.00 0.00 +0.232 C ATOM 67 O LIG 1 0.140 9.814 1.589 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -0.845 8.861 -0.207 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -1.480 9.642 -0.298 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -0.989 8.040 -0.793 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 60 71 ATOM 71 C LIG 1 -4.674 5.377 -1.580 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C LIG 1 -4.623 6.264 -0.364 0.00 0.00 -0.045 A ATOM 73 C LIG 1 -4.974 5.777 0.904 0.00 0.00 +0.007 A ATOM 74 C LIG 1 -4.979 6.625 2.015 0.00 0.00 +0.045 A ATOM 75 C LIG 1 -4.644 7.966 1.852 0.00 0.00 +0.117 A ATOM 76 C LIG 1 -4.309 8.471 0.605 0.00 0.00 +0.045 A ATOM 77 C LIG 1 -4.295 7.623 -0.501 0.00 0.00 +0.007 A BRANCH 75 78 ATOM 78 O LIG 1 -4.633 8.827 2.910 0.00 0.00 -0.507 OA ATOM 79 H LIG 1 -4.686 8.309 3.728 0.00 0.00 +0.292 HD ENDBRANCH 75 78 ENDBRANCH 71 72 ENDBRANCH 60 71 BRANCH 37 80 ATOM 80 C LIG 1 7.811 1.157 0.506 0.00 0.00 +0.033 C BRANCH 80 81 ATOM 81 C LIG 1 9.295 1.211 0.896 0.00 0.00 +0.023 C BRANCH 81 82 ATOM 82 C LIG 1 10.099 2.318 0.217 0.00 0.00 +0.115 C BRANCH 82 83 ATOM 83 N LIG 1 11.483 2.254 0.667 0.00 0.00 -0.356 N ATOM 84 H LIG 1 11.933 1.387 0.399 0.00 0.00 +0.162 HD BRANCH 83 85 ATOM 85 C LIG 1 12.300 3.323 0.524 0.00 0.00 +0.188 C ATOM 86 N LIG 1 11.926 4.496 0.162 0.00 0.00 -0.269 NA ATOM 87 H LIG 1 12.735 5.117 0.118 0.00 0.00 +0.190 HD BRANCH 85 88 ATOM 88 N LIG 1 13.574 3.012 0.835 0.00 0.00 -0.370 N ATOM 89 H LIG 1 14.172 3.814 0.993 0.00 0.00 +0.159 HD ATOM 90 H LIG 1 13.638 2.356 1.604 0.00 0.00 +0.159 HD ENDBRANCH 85 88 ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 37 80 BRANCH 27 91 ATOM 91 C LIG 1 5.315 -2.079 1.015 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 5.779 -2.948 -0.161 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 7.281 -2.835 -0.444 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 8.163 -3.224 0.741 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 9.571 -3.110 0.374 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 9.771 -3.728 -0.411 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 10.146 -3.442 1.146 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 4.688 1.721 -1.870 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 5.251 1.030 -3.073 0.00 0.00 +0.307 C ATOM 100 O LIG 1 4.610 0.647 -4.040 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 6.575 0.830 -3.002 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 6.828 0.439 -3.866 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 0.714 -4.601 -1.962 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 0.311 -4.630 -3.446 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 -0.533 -5.845 -3.829 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 -1.893 -5.656 -3.401 0.00 0.00 -0.356 N ATOM 107 H LIG 1 -2.307 -4.761 -3.652 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 -2.799 -6.553 -2.986 0.00 0.00 +0.188 C ATOM 109 N LIG 1 -3.996 -6.146 -2.760 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 -4.561 -6.925 -2.411 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 -2.395 -7.809 -2.754 0.00 0.00 -0.370 N ATOM 112 H LIG 1 -1.678 -8.169 -3.374 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 -3.126 -8.487 -2.590 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 -3.347 -4.651 0.273 0.00 0.00 +0.036 C BRANCH 114 115 ATOM 115 C LIG 1 -4.650 -5.056 0.974 0.00 0.00 +0.037 C BRANCH 115 116 ATOM 116 C LIG 1 -4.639 -6.473 1.487 0.00 0.00 -0.047 A ATOM 117 C LIG 1 -3.773 -6.867 2.514 0.00 0.00 +0.003 A ATOM 118 C LIG 1 -3.795 -8.183 2.986 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -4.687 -9.109 2.449 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -5.554 -8.724 1.427 0.00 0.00 +0.000 A ATOM 121 C LIG 1 -5.529 -7.416 0.948 0.00 0.00 +0.003 A ENDBRANCH 115 116 ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 122 ATOM 122 C LIG 1 -6.859 -2.133 -0.397 0.00 0.00 +0.033 C BRANCH 122 123 ATOM 123 C LIG 1 -7.540 -1.126 0.526 0.00 0.00 +0.023 C BRANCH 123 124 ATOM 124 C LIG 1 -8.529 -1.782 1.493 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 N LIG 1 -7.830 -2.595 2.481 0.00 0.00 -0.356 N ATOM 126 H LIG 1 -7.980 -2.269 3.432 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 C LIG 1 -7.808 -3.947 2.401 0.00 0.00 +0.188 C ATOM 128 N LIG 1 -8.203 -4.642 1.398 0.00 0.00 -0.269 NA ATOM 129 H LIG 1 -8.093 -5.638 1.603 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 N LIG 1 -7.285 -4.500 3.514 0.00 0.00 -0.370 N ATOM 131 H LIG 1 -6.507 -3.965 3.881 0.00 0.00 +0.159 HD ATOM 132 H LIG 1 -7.017 -5.474 3.408 0.00 0.00 +0.159 HD ENDBRANCH 127 130 ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 6 122 BRANCH 1 133 ATOM 133 C LIG 1 -6.194 2.076 -0.952 0.00 0.00 +0.034 C BRANCH 133 135 ATOM 134 C LIG 1 -7.987 3.368 -2.316 0.00 0.00 +0.007 C ATOM 135 C LIG 1 -7.695 2.329 -1.233 0.00 0.00 -0.015 C ATOM 136 C LIG 1 -8.388 2.751 0.068 0.00 0.00 +0.007 C ENDBRANCH 133 135 ENDBRANCH 1 133 TORSDOF 35