REMARK Name = BDB062987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.076 -0.073 -0.598 0.00 0.00 +0.169 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.942 0.419 0.925 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.338 -0.458 0.042 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.511 -1.454 0.168 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.605 1.595 0.998 0.00 0.00 -0.274 OA BRANCH 2 21 ATOM 6 C LIG 1 -10.064 -0.638 1.378 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -9.250 0.557 0.829 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -8.572 0.515 -0.194 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -9.348 1.681 1.615 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -9.826 1.629 2.515 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -8.831 2.988 1.217 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -8.190 3.596 2.481 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -8.704 4.525 3.108 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -7.052 3.035 2.982 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -6.776 3.454 3.865 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -5.896 2.501 2.222 0.00 0.00 +0.163 C ATOM 17 C LIG 1 -5.097 1.696 3.273 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -5.101 2.061 4.458 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -4.349 0.598 3.010 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -3.880 0.298 3.857 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -4.027 -0.211 1.824 0.00 0.00 +0.159 C ATOM 22 C LIG 1 -5.242 -0.777 1.084 0.00 0.00 +0.032 C ATOM 23 C LIG 1 -5.764 -2.073 1.738 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -7.292 -2.174 1.679 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -7.933 -1.281 2.753 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -9.461 -1.178 2.692 0.00 0.00 +0.032 C BRANCH 6 28 ATOM 27 C LIG 1 -11.089 -1.564 -0.681 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -10.283 -1.729 0.435 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -10.371 -2.648 0.846 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -11.341 -0.471 -1.184 0.00 0.00 -0.274 OA BRANCH 27 33 ATOM 31 C LIG 1 -12.792 -4.034 0.645 0.00 0.00 +0.237 C ATOM 32 N LIG 1 -11.742 -3.895 -0.242 0.00 0.00 -0.288 N ATOM 33 C LIG 1 -11.590 -2.893 -1.304 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -10.548 -3.507 -2.240 0.00 0.00 +0.033 C ATOM 35 C LIG 1 -9.689 -4.378 -1.322 0.00 0.00 +0.021 C ATOM 36 C LIG 1 -10.681 -4.892 -0.288 0.00 0.00 +0.109 C ATOM 37 O LIG 1 -12.593 -4.529 1.765 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 38 C LIG 1 -14.221 -3.681 0.172 0.00 0.00 +0.162 C BRANCH 38 41 ATOM 39 C LIG 1 -15.638 -7.207 0.203 0.00 0.00 +0.109 C ATOM 40 C LIG 1 -15.017 -5.962 -0.376 0.00 0.00 +0.211 C ATOM 41 N LIG 1 -14.976 -4.902 0.501 0.00 0.00 -0.304 N ATOM 42 H LIG 1 -14.982 -5.141 1.486 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 -14.575 -5.913 -1.521 0.00 0.00 -0.276 OA ENDBRANCH 38 41 BRANCH 38 44 ATOM 44 C LIG 1 -14.860 -2.477 0.893 0.00 0.00 +0.012 C ATOM 45 C LIG 1 -14.103 -1.177 0.651 0.00 0.00 +0.009 C ATOM 46 C LIG 1 -16.314 -2.283 0.436 0.00 0.00 +0.009 C ENDBRANCH 38 44 ENDBRANCH 31 38 ENDBRANCH 27 33 ENDBRANCH 6 28 BRANCH 16 47 ATOM 47 C LIG 1 -5.021 3.655 1.690 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 -5.627 4.394 0.515 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -5.490 3.886 -0.788 0.00 0.00 +0.006 A ATOM 50 C LIG 1 -6.104 4.526 -1.869 0.00 0.00 +0.033 A ATOM 51 C LIG 1 -6.862 5.685 -1.642 0.00 0.00 +0.126 A ATOM 52 C LIG 1 -6.992 6.210 -0.350 0.00 0.00 +0.033 A ATOM 53 C LIG 1 -6.367 5.570 0.721 0.00 0.00 +0.006 A BRANCH 51 54 ATOM 54 N LIG 1 -7.526 6.355 -2.770 0.00 0.00 +0.056 N ATOM 55 O LIG 1 -8.123 7.418 -2.537 0.00 0.00 -0.126 OA ATOM 56 O LIG 1 -7.446 5.827 -3.889 0.00 0.00 -0.126 OA ENDBRANCH 51 54 ENDBRANCH 47 48 ENDBRANCH 16 47 BRANCH 11 57 ATOM 57 C LIG 1 -9.989 3.865 0.723 0.00 0.00 +0.041 C BRANCH 57 58 ATOM 58 C LIG 1 -10.566 3.395 -0.614 0.00 0.00 +0.098 C BRANCH 58 59 ATOM 59 C LIG 1 -11.807 4.186 -0.980 0.00 0.00 +0.211 C ATOM 60 O LIG 1 -12.199 5.183 -0.380 0.00 0.00 -0.276 OA ATOM 61 N LIG 1 -12.493 3.706 -2.058 0.00 0.00 -0.329 N ATOM 62 H LIG 1 -12.365 2.750 -2.374 0.00 0.00 +0.145 HD ATOM 63 H LIG 1 -13.379 4.157 -2.258 0.00 0.00 +0.145 HD ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 11 57 ENDBRANCH 2 21 ENDBRANCH 1 3 BRANCH 1 64 ATOM 64 C LIG 1 -1.312 1.020 -1.649 0.00 0.00 +0.234 C ATOM 65 N LIG 1 -0.354 1.952 -1.926 0.00 0.00 -0.303 N ATOM 66 H LIG 1 -0.721 2.588 -2.628 0.00 0.00 +0.149 HD ATOM 67 O LIG 1 -2.312 1.006 -2.371 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 C LIG 1 0.719 2.513 -1.104 0.00 0.00 +0.156 C ATOM 69 C LIG 1 0.258 3.043 0.246 0.00 0.00 +0.038 C BRANCH 68 70 ATOM 70 C LIG 1 1.952 1.593 -0.948 0.00 0.00 +0.234 C ATOM 71 N LIG 1 3.156 2.201 -1.206 0.00 0.00 -0.302 N ATOM 72 H LIG 1 3.201 3.222 -1.167 0.00 0.00 +0.150 HD ATOM 73 O LIG 1 1.875 0.412 -0.587 0.00 0.00 -0.274 OA BRANCH 71 74 ATOM 74 C LIG 1 4.458 1.535 -1.036 0.00 0.00 +0.160 C BRANCH 74 75 ATOM 75 C LIG 1 5.312 2.437 -0.126 0.00 0.00 +0.234 C ATOM 76 N LIG 1 6.453 1.842 0.376 0.00 0.00 -0.302 N ATOM 77 H LIG 1 6.817 1.063 -0.165 0.00 0.00 +0.150 HD ATOM 78 O LIG 1 4.986 3.600 0.114 0.00 0.00 -0.274 OA BRANCH 76 79 ATOM 79 C LIG 1 7.474 2.657 1.035 0.00 0.00 +0.159 C BRANCH 79 80 ATOM 80 C LIG 1 8.410 3.226 -0.050 0.00 0.00 +0.231 C ATOM 81 O LIG 1 8.377 2.857 -1.223 0.00 0.00 -0.274 OA ATOM 82 N LIG 1 9.316 4.163 0.359 0.00 0.00 -0.328 N ATOM 83 H LIG 1 9.181 4.695 1.207 0.00 0.00 +0.145 HD ATOM 84 H LIG 1 9.866 4.601 -0.369 0.00 0.00 +0.145 HD ENDBRANCH 79 80 BRANCH 79 85 ATOM 85 C LIG 1 8.239 1.874 2.114 0.00 0.00 +0.032 C BRANCH 85 86 ATOM 86 C LIG 1 8.907 0.589 1.603 0.00 0.00 +0.004 C BRANCH 86 87 ATOM 87 C LIG 1 9.749 -0.085 2.687 0.00 0.00 +0.019 C BRANCH 87 88 ATOM 88 C LIG 1 10.179 -1.509 2.317 0.00 0.00 +0.103 C BRANCH 88 89 ATOM 89 N LIG 1 11.213 -1.556 1.286 0.00 0.00 -0.326 N ATOM 90 H LIG 1 12.122 -1.831 1.631 0.00 0.00 +0.148 HD BRANCH 89 91 ATOM 91 C LIG 1 11.040 -1.773 -0.051 0.00 0.00 +0.135 C ATOM 92 S LIG 1 9.577 -2.025 -0.825 0.00 0.00 -0.019 S BRANCH 91 93 ATOM 93 N LIG 1 12.155 -1.844 -0.832 0.00 0.00 -0.297 N ATOM 94 H LIG 1 11.935 -2.212 -1.751 0.00 0.00 +0.154 HD BRANCH 93 95 ATOM 95 C LIG 1 13.511 -1.522 -0.623 0.00 0.00 +0.033 A ATOM 96 C LIG 1 13.993 -0.731 0.420 0.00 0.00 +0.038 A ATOM 97 C LIG 1 15.366 -0.541 0.514 0.00 0.00 +0.068 A ATOM 98 C LIG 1 16.112 0.200 1.521 0.00 0.00 +0.341 C ATOM 99 O LIG 1 17.438 0.080 1.213 0.00 0.00 -0.440 OA ATOM 100 C LIG 1 17.656 -0.710 0.013 0.00 0.00 +0.196 C ATOM 101 C LIG 1 18.345 0.144 -1.033 0.00 0.00 +0.047 A ATOM 102 C LIG 1 19.247 -0.478 -1.908 0.00 0.00 +0.140 A ATOM 103 C LIG 1 19.827 0.232 -2.959 0.00 0.00 +0.092 A ATOM 104 C LIG 1 19.533 1.579 -3.119 0.00 0.00 +0.120 A ATOM 105 C LIG 1 18.663 2.232 -2.250 0.00 0.00 +0.046 A ATOM 106 O LIG 1 19.596 -1.806 -1.804 0.00 0.00 -0.455 OA ATOM 107 C LIG 1 19.358 -2.441 -0.605 0.00 0.00 +0.140 A ATOM 108 C LIG 1 20.053 -3.631 -0.389 0.00 0.00 +0.092 A ATOM 109 C LIG 1 19.872 -4.325 0.801 0.00 0.00 +0.120 A ATOM 110 C LIG 1 19.019 -3.838 1.786 0.00 0.00 +0.046 A ATOM 111 C LIG 1 18.316 -2.648 1.562 0.00 0.00 +0.015 A ATOM 112 C LIG 1 18.069 1.515 -1.209 0.00 0.00 +0.015 A ATOM 113 C LIG 1 18.469 -1.943 0.355 0.00 0.00 +0.047 A ATOM 114 O LIG 1 15.637 0.795 2.469 0.00 0.00 -0.245 OA ATOM 115 C LIG 1 16.258 -1.076 -0.388 0.00 0.00 +0.019 A ATOM 116 C LIG 1 15.794 -1.820 -1.463 0.00 0.00 +0.011 A ATOM 117 C LIG 1 14.418 -2.039 -1.573 0.00 0.00 +0.024 A BRANCH 109 118 ATOM 118 O LIG 1 20.564 -5.485 0.976 0.00 0.00 -0.507 OA ATOM 119 H LIG 1 20.331 -5.864 1.838 0.00 0.00 +0.292 HD ENDBRANCH 109 118 BRANCH 104 120 ATOM 120 O LIG 1 20.121 2.240 -4.158 0.00 0.00 -0.507 OA ATOM 121 H LIG 1 19.869 3.175 -4.120 0.00 0.00 +0.292 HD ENDBRANCH 104 120 ENDBRANCH 93 95 ENDBRANCH 91 93 ENDBRANCH 89 91 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 79 85 ENDBRANCH 76 79 ENDBRANCH 74 75 BRANCH 74 122 ATOM 122 C LIG 1 5.104 1.345 -2.422 0.00 0.00 +0.057 C BRANCH 122 123 ATOM 123 C LIG 1 4.442 0.212 -3.229 0.00 0.00 +0.208 C BRANCH 123 124 ATOM 124 C LIG 1 4.628 -1.080 -2.468 0.00 0.00 +0.319 C ATOM 125 O LIG 1 5.690 -1.497 -2.038 0.00 0.00 -0.250 OA BRANCH 124 126 ATOM 126 O LIG 1 3.464 -1.711 -2.189 0.00 0.00 -0.480 OA ATOM 127 H LIG 1 3.745 -2.558 -1.767 0.00 0.00 +0.295 HD ENDBRANCH 124 126 ENDBRANCH 123 124 BRANCH 123 128 ATOM 128 C LIG 1 4.945 0.033 -4.646 0.00 0.00 +0.319 C ATOM 129 O LIG 1 4.863 -1.033 -5.253 0.00 0.00 -0.250 OA BRANCH 128 130 ATOM 130 O LIG 1 5.371 1.142 -5.285 0.00 0.00 -0.480 OA ATOM 131 H LIG 1 5.318 2.001 -4.832 0.00 0.00 +0.295 HD ENDBRANCH 128 130 ENDBRANCH 123 128 ENDBRANCH 122 123 ENDBRANCH 74 122 ENDBRANCH 71 74 ENDBRANCH 68 70 ENDBRANCH 65 68 ENDBRANCH 1 64 BRANCH 1 132 ATOM 132 C LIG 1 -0.451 -1.247 -1.352 0.00 0.00 +0.152 C BRANCH 132 133 ATOM 133 C LIG 1 0.093 -2.240 -0.375 0.00 0.00 +0.307 C ATOM 134 O LIG 1 -0.608 -3.093 0.153 0.00 0.00 -0.251 OA BRANCH 133 135 ATOM 135 O LIG 1 1.409 -2.100 -0.091 0.00 0.00 -0.481 OA ATOM 136 H LIG 1 1.799 -1.272 -0.471 0.00 0.00 +0.295 HD ENDBRANCH 133 135 ENDBRANCH 132 133 ENDBRANCH 1 132 TORSDOF 39