REMARK Name = BDB061493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.044 1.374 -1.946 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -6.031 0.089 -2.804 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -6.371 0.127 -3.989 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.756 -1.125 -2.260 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.810 -1.863 -2.965 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.977 -1.513 -1.073 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.354 -2.892 -1.409 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.689 -3.510 -2.426 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.444 -3.485 -0.594 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.155 -4.382 -0.969 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.637 -2.887 0.470 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.327 -2.297 -0.085 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.126 -1.081 0.022 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.355 -3.052 -0.662 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.449 -2.490 -0.955 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.212 -4.498 -0.824 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.394 -5.282 0.376 0.00 0.00 +0.237 C ATOM 18 O LIG 1 0.001 -6.447 0.551 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.419 -4.784 1.147 0.00 0.00 -0.288 N ATOM 20 C LIG 1 1.864 -3.395 1.311 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.588 -3.371 2.663 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.072 -4.803 2.843 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.740 -2.928 0.136 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.289 -2.260 -0.791 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.040 -3.385 0.131 0.00 0.00 -0.302 N ATOM 26 H LIG 1 4.200 -3.873 -0.750 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.060 -2.323 0.166 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.472 -1.967 -1.274 0.00 0.00 +0.234 C ATOM 29 O LIG 1 5.382 -2.810 -2.172 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.026 -0.758 -1.570 0.00 0.00 -0.302 N ATOM 31 H LIG 1 6.242 -0.724 -2.563 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.697 0.572 -1.018 0.00 0.00 +0.169 C ATOM 33 C LIG 1 6.266 0.798 0.397 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.743 0.368 1.423 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 7.516 1.369 0.485 0.00 0.00 -0.302 N ATOM 36 H LIG 1 7.887 1.062 1.377 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.612 2.839 0.464 0.00 0.00 +0.159 C ATOM 38 C LIG 1 7.170 3.469 -0.877 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.784 3.287 -1.931 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 5.990 4.155 -0.953 0.00 0.00 -0.305 N ATOM 41 H LIG 1 5.866 4.583 -1.863 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 5.153 4.656 0.132 0.00 0.00 +0.200 C ATOM 43 C LIG 1 5.794 5.892 0.776 0.00 0.00 +0.231 C ATOM 44 O LIG 1 7.013 5.980 0.932 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 5.009 6.915 1.215 0.00 0.00 -0.305 N ATOM 46 H LIG 1 5.529 7.632 1.710 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.562 7.019 1.183 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.898 6.220 2.312 0.00 0.00 +0.231 C ATOM 49 O LIG 1 3.492 5.324 2.912 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.599 6.490 2.618 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.210 5.903 3.357 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.644 7.362 1.930 0.00 0.00 +0.168 C ATOM 53 C LIG 1 0.160 6.815 0.576 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -0.400 5.067 0.629 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.170 5.284 0.258 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.411 5.686 -1.191 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -1.749 6.559 -1.755 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.431 5.108 -1.881 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -3.491 5.411 -2.855 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.413 4.081 -1.493 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -5.090 3.619 -2.803 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -4.972 4.292 -3.836 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.955 -5.617 2.216 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -5.835 2.490 -2.873 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -6.153 2.306 -3.824 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 -0.550 7.633 2.864 0.00 0.00 +0.232 C ATOM 67 O LIG 1 -0.773 6.992 3.888 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -1.397 8.637 2.489 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -1.133 9.359 1.831 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -2.129 8.871 3.153 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 9.042 3.296 0.818 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 10.167 2.634 0.011 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 11.531 3.196 0.419 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 12.581 2.564 -0.364 0.00 0.00 -0.356 N ATOM 75 H LIG 1 12.417 1.577 -0.518 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 13.887 2.893 -0.266 0.00 0.00 +0.188 C ATOM 77 N LIG 1 14.855 2.088 -0.521 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 14.476 1.185 -0.807 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 14.165 4.155 0.103 0.00 0.00 -0.370 N ATOM 80 H LIG 1 13.635 4.833 -0.429 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 15.159 4.324 -0.011 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 -5.409 4.589 -0.429 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -6.559 5.478 -0.856 0.00 0.00 -0.044 A ATOM 84 C LIG 1 -7.814 5.313 -0.243 0.00 0.00 +0.022 A ATOM 85 C LIG 1 -8.905 6.114 -0.604 0.00 0.00 +0.052 A ATOM 86 C LIG 1 -8.751 7.099 -1.579 0.00 0.00 +0.019 A ATOM 87 C LIG 1 -7.501 7.301 -2.166 0.00 0.00 +0.002 A ATOM 88 C LIG 1 -6.414 6.502 -1.799 0.00 0.00 +0.004 A BRANCH 85 89 ATOM 89 C LIG 1 -10.177 5.914 0.029 0.00 0.00 +0.099 C ATOM 90 N LIG 1 -11.188 5.748 0.573 0.00 0.00 -0.191 NA ENDBRANCH 85 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 6.274 -2.750 1.002 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 6.977 -4.023 0.508 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 8.168 -4.368 1.409 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 8.902 -5.637 0.972 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 9.535 -5.471 -0.330 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 10.226 -4.723 -0.286 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 10.047 -6.318 -0.571 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 4.205 0.909 -1.071 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 3.785 1.468 -2.403 0.00 0.00 +0.307 C ATOM 100 O LIG 1 2.843 2.222 -2.599 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 4.498 1.003 -3.446 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 4.053 1.384 -4.236 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 0.586 -4.798 -2.111 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 0.648 -6.272 -2.529 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 -0.719 -6.883 -2.839 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 -0.555 -8.298 -3.117 0.00 0.00 -0.356 N ATOM 107 H LIG 1 -0.490 -8.487 -4.114 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 -1.319 -9.253 -2.547 0.00 0.00 +0.188 C ATOM 109 N LIG 1 -1.795 -10.213 -3.252 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 -2.369 -10.814 -2.659 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 -1.527 -9.126 -1.218 0.00 0.00 -0.370 N ATOM 112 H LIG 1 -0.732 -8.683 -0.767 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 -1.740 -9.994 -0.753 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 -2.386 -3.857 1.632 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -3.597 -4.026 2.521 0.00 0.00 -0.045 A ATOM 116 C LIG 1 -4.541 -5.029 2.254 0.00 0.00 +0.004 A ATOM 117 C LIG 1 -5.662 -5.178 3.070 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -5.854 -4.327 4.156 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -4.923 -3.325 4.428 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -3.801 -3.171 3.614 0.00 0.00 +0.004 A ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 121 ATOM 121 C LIG 1 -5.837 -1.575 0.195 0.00 0.00 +0.033 C BRANCH 121 122 ATOM 122 C LIG 1 -7.063 -2.488 0.091 0.00 0.00 +0.023 C BRANCH 122 123 ATOM 123 C LIG 1 -7.918 -2.392 1.354 0.00 0.00 +0.115 C BRANCH 123 124 ATOM 124 N LIG 1 -8.901 -3.467 1.369 0.00 0.00 -0.356 N ATOM 125 H LIG 1 -8.430 -4.371 1.368 0.00 0.00 +0.162 HD BRANCH 124 126 ATOM 126 C LIG 1 -9.847 -3.522 2.332 0.00 0.00 +0.188 C ATOM 127 N LIG 1 -9.986 -4.577 3.047 0.00 0.00 -0.269 NA ATOM 128 H LIG 1 -10.740 -4.431 3.722 0.00 0.00 +0.190 HD BRANCH 126 129 ATOM 129 N LIG 1 -10.613 -2.421 2.440 0.00 0.00 -0.370 N ATOM 130 H LIG 1 -10.772 -2.000 1.534 0.00 0.00 +0.159 HD ATOM 131 H LIG 1 -11.490 -2.568 2.924 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 -7.376 1.511 -1.182 0.00 0.00 +0.034 C BRANCH 132 134 ATOM 133 C LIG 1 -8.975 2.345 -3.016 0.00 0.00 +0.007 C ATOM 134 C LIG 1 -8.696 1.280 -1.956 0.00 0.00 -0.015 C ATOM 135 C LIG 1 -9.860 1.247 -0.957 0.00 0.00 +0.007 C ENDBRANCH 132 134 ENDBRANCH 1 132 TORSDOF 34