REMARK Name = BDB062752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.163 -3.687 -0.850 0.00 0.00 +0.162 C ATOM 2 C LIG 1 5.281 -3.121 -2.279 0.00 0.00 +0.234 C ATOM 3 O LIG 1 5.146 -3.849 -3.266 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 5.598 -1.815 -2.479 0.00 0.00 -0.302 N ATOM 5 H LIG 1 5.668 -1.582 -3.472 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 5.329 -0.652 -1.619 0.00 0.00 +0.159 C ATOM 7 C LIG 1 5.117 0.569 -2.548 0.00 0.00 +0.234 C ATOM 8 O LIG 1 5.481 0.539 -3.727 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 4.597 1.727 -2.045 0.00 0.00 -0.302 N ATOM 10 H LIG 1 4.530 2.439 -2.772 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 3.547 1.857 -1.030 0.00 0.00 +0.159 C ATOM 12 C LIG 1 2.425 2.758 -1.601 0.00 0.00 +0.234 C ATOM 13 O LIG 1 2.623 3.471 -2.591 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 1.198 2.784 -1.002 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.569 3.478 -1.407 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 0.619 1.762 -0.132 0.00 0.00 +0.163 C ATOM 17 C LIG 1 0.154 0.555 -0.974 0.00 0.00 +0.234 C ATOM 18 O LIG 1 0.930 -0.408 -1.093 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -1.003 0.504 -1.679 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -1.138 -0.394 -2.146 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -1.978 1.534 -2.044 0.00 0.00 +0.169 C ATOM 22 C LIG 1 -3.187 0.821 -2.673 0.00 0.00 +0.234 C ATOM 23 O LIG 1 -3.116 -0.276 -3.219 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -4.342 1.571 -2.748 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -4.882 1.190 -3.535 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -5.266 1.482 -1.587 0.00 0.00 +0.163 C ATOM 27 C LIG 1 -6.506 0.684 -2.051 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -6.679 0.442 -3.251 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 -7.479 0.313 -1.171 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -8.189 -0.232 -1.661 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -7.269 -0.163 0.209 0.00 0.00 +0.165 C ATOM 32 C LIG 1 -7.376 -1.697 0.110 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -8.116 -2.226 -0.723 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 -6.708 -2.494 0.990 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -6.819 -3.483 0.756 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -5.577 -2.150 1.843 0.00 0.00 +0.168 C ATOM 37 C LIG 1 -4.309 -2.007 0.978 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -3.782 -0.889 0.890 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 -3.766 -2.989 0.221 0.00 0.00 -0.302 N ATOM 40 H LIG 1 -2.927 -2.614 -0.239 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -3.750 -4.460 0.198 0.00 0.00 +0.168 C ATOM 42 C LIG 1 -3.132 -5.160 1.416 0.00 0.00 +0.101 C ATOM 43 S LIG 1 -1.563 -4.480 2.056 0.00 0.00 -0.149 S ATOM 44 C LIG 1 -0.466 -4.806 0.625 0.00 0.00 +0.164 C ATOM 45 C LIG 1 -0.267 -3.521 -0.156 0.00 0.00 +0.223 C ATOM 46 O LIG 1 -1.218 -2.966 -0.717 0.00 0.00 -0.275 OA ATOM 47 N LIG 1 0.942 -2.928 -0.248 0.00 0.00 -0.304 N ATOM 48 H LIG 1 0.903 -2.088 -0.833 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 2.281 -3.322 0.168 0.00 0.00 +0.156 C ATOM 50 C LIG 1 2.476 -3.449 1.675 0.00 0.00 +0.038 C ATOM 51 C LIG 1 2.781 -4.555 -0.613 0.00 0.00 +0.234 C ATOM 52 O LIG 1 2.014 -5.444 -0.987 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 4.119 -4.718 -0.842 0.00 0.00 -0.302 N ATOM 54 H LIG 1 4.258 -5.480 -1.494 0.00 0.00 +0.150 HD ENDROOT BRANCH 41 55 ATOM 55 C LIG 1 -5.078 -5.149 -0.147 0.00 0.00 +0.232 C ATOM 56 O LIG 1 -6.114 -4.999 0.490 0.00 0.00 -0.274 OA ATOM 57 N LIG 1 -5.050 -6.014 -1.207 0.00 0.00 -0.328 N ATOM 58 H LIG 1 -4.401 -5.867 -1.974 0.00 0.00 +0.145 HD ATOM 59 H LIG 1 -5.954 -6.385 -1.484 0.00 0.00 +0.145 HD ENDBRANCH 41 55 BRANCH 1 60 ATOM 60 C LIG 1 6.537 -4.217 -0.348 0.00 0.00 +0.015 C ATOM 61 C LIG 1 6.408 -4.803 1.065 0.00 0.00 +0.010 C BRANCH 60 63 ATOM 62 C LIG 1 6.682 -6.490 -1.645 0.00 0.00 +0.004 C ATOM 63 C LIG 1 7.319 -5.160 -1.288 0.00 0.00 +0.002 C ENDBRANCH 60 63 ENDBRANCH 1 60 BRANCH 21 64 ATOM 64 C LIG 1 -1.433 2.466 -3.128 0.00 0.00 +0.152 C BRANCH 64 65 ATOM 65 C LIG 1 -1.640 3.878 -2.696 0.00 0.00 +0.307 C ATOM 66 O LIG 1 -0.912 4.422 -1.872 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 -2.689 4.493 -3.256 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 -3.276 3.949 -3.828 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 21 64 BRANCH 26 69 ATOM 69 C LIG 1 -5.654 2.856 -1.011 0.00 0.00 +0.067 C BRANCH 69 70 ATOM 70 C LIG 1 -6.172 3.905 -1.971 0.00 0.00 -0.045 A ATOM 71 C LIG 1 -7.368 3.732 -2.687 0.00 0.00 +0.007 A ATOM 72 C LIG 1 -7.829 4.721 -3.559 0.00 0.00 +0.045 A ATOM 73 C LIG 1 -7.091 5.886 -3.726 0.00 0.00 +0.117 A ATOM 74 C LIG 1 -5.919 6.086 -3.014 0.00 0.00 +0.045 A ATOM 75 C LIG 1 -5.473 5.111 -2.125 0.00 0.00 +0.007 A BRANCH 73 76 ATOM 76 O LIG 1 -7.496 6.870 -4.579 0.00 0.00 -0.507 OA ATOM 77 H LIG 1 -8.324 6.596 -5.004 0.00 0.00 +0.292 HD ENDBRANCH 73 76 ENDBRANCH 69 70 ENDBRANCH 26 69 BRANCH 31 78 ATOM 78 C LIG 1 -8.381 0.346 1.149 0.00 0.00 +0.086 C BRANCH 78 79 ATOM 79 C LIG 1 -7.851 1.158 2.280 0.00 0.00 +0.038 A ATOM 80 N LIG 1 -7.600 0.625 3.522 0.00 0.00 -0.348 N ATOM 81 H LIG 1 -7.728 -0.346 3.805 0.00 0.00 +0.166 HD ATOM 82 C LIG 1 -7.130 1.633 4.312 0.00 0.00 +0.196 A ATOM 83 N LIG 1 -7.062 2.771 3.659 0.00 0.00 -0.244 NA ATOM 84 C LIG 1 -7.554 2.497 2.412 0.00 0.00 +0.133 A ENDBRANCH 78 79 ENDBRANCH 31 78 BRANCH 6 85 ATOM 85 C LIG 1 6.463 -0.392 -0.618 0.00 0.00 +0.033 C BRANCH 85 86 ATOM 86 C LIG 1 7.821 -0.102 -1.276 0.00 0.00 +0.023 C BRANCH 86 87 ATOM 87 C LIG 1 8.962 -0.011 -0.264 0.00 0.00 +0.115 C BRANCH 87 88 ATOM 88 N LIG 1 8.794 1.144 0.614 0.00 0.00 -0.356 N ATOM 89 H LIG 1 7.920 1.137 1.117 0.00 0.00 +0.162 HD BRANCH 88 90 ATOM 90 C LIG 1 9.813 1.526 1.417 0.00 0.00 +0.188 C ATOM 91 N LIG 1 10.997 1.044 1.397 0.00 0.00 -0.269 NA ATOM 92 H LIG 1 11.563 1.485 2.120 0.00 0.00 +0.190 HD BRANCH 90 93 ATOM 93 N LIG 1 9.419 2.498 2.261 0.00 0.00 -0.370 N ATOM 94 H LIG 1 10.181 3.010 2.689 0.00 0.00 +0.159 HD ATOM 95 H LIG 1 8.766 3.136 1.817 0.00 0.00 +0.159 HD ENDBRANCH 90 93 ENDBRANCH 88 90 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 6 85 BRANCH 36 96 ATOM 96 C LIG 1 -5.395 -3.096 3.021 0.00 0.00 +0.127 C BRANCH 96 97 ATOM 97 C LIG 1 -6.301 -2.756 4.179 0.00 0.00 +0.213 C ATOM 98 O LIG 1 -7.260 -1.998 4.128 0.00 0.00 -0.276 OA ATOM 99 N LIG 1 -5.995 -3.406 5.339 0.00 0.00 -0.329 N ATOM 100 H LIG 1 -5.294 -4.131 5.396 0.00 0.00 +0.145 HD ATOM 101 H LIG 1 -6.625 -3.303 6.120 0.00 0.00 +0.145 HD ENDBRANCH 96 97 ENDBRANCH 36 96 BRANCH 16 102 ATOM 102 C LIG 1 -0.428 2.305 0.848 0.00 0.00 +0.067 C BRANCH 102 103 ATOM 103 C LIG 1 0.227 3.103 1.954 0.00 0.00 -0.045 A ATOM 104 C LIG 1 0.498 4.468 1.771 0.00 0.00 +0.007 A ATOM 105 C LIG 1 1.182 5.192 2.748 0.00 0.00 +0.045 A ATOM 106 C LIG 1 1.577 4.555 3.917 0.00 0.00 +0.117 A ATOM 107 C LIG 1 1.308 3.208 4.125 0.00 0.00 +0.045 A ATOM 108 C LIG 1 0.634 2.480 3.143 0.00 0.00 +0.007 A BRANCH 106 109 ATOM 109 O LIG 1 2.258 5.224 4.891 0.00 0.00 -0.507 OA ATOM 110 H LIG 1 2.337 6.157 4.626 0.00 0.00 +0.292 HD ENDBRANCH 106 109 ENDBRANCH 102 103 ENDBRANCH 16 102 BRANCH 11 111 ATOM 111 C LIG 1 4.069 2.369 0.321 0.00 0.00 +0.034 C BRANCH 111 112 ATOM 112 C LIG 1 5.205 3.414 0.293 0.00 0.00 -0.015 C ATOM 113 C LIG 1 4.813 4.710 -0.414 0.00 0.00 +0.007 C ATOM 114 C LIG 1 5.638 3.731 1.734 0.00 0.00 +0.007 C ENDBRANCH 111 112 ENDBRANCH 11 111 TORSDOF 24