REMARK Name = BDB044240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.138 0.928 0.630 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -4.718 0.560 1.989 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -3.810 0.104 2.050 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -5.505 0.492 3.105 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -6.663 0.899 3.136 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.761 0.035 4.377 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -3.454 -0.575 4.069 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -2.630 0.016 4.066 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.302 -1.939 3.988 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.261 -2.707 4.078 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -1.854 -2.456 4.021 0.00 0.00 +0.162 C ATOM 12 N LIG 1 -0.869 -1.631 3.296 0.00 0.00 -0.288 N ATOM 13 C LIG 1 -0.688 -1.870 1.940 0.00 0.00 +0.237 C ATOM 14 O LIG 1 -1.490 -2.592 1.334 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.139 -1.115 4.212 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -0.491 -1.232 5.585 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -1.338 -2.490 5.466 0.00 0.00 +0.033 C BRANCH 13 18 ATOM 18 C LIG 1 0.583 -1.307 1.231 0.00 0.00 +0.159 C BRANCH 18 19 ATOM 19 N LIG 1 1.009 -2.324 0.244 0.00 0.00 -0.302 N ATOM 20 H LIG 1 1.434 -3.161 0.637 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 0.380 -2.503 -0.978 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -0.276 -1.624 -1.529 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 0.638 -3.891 -1.621 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 N LIG 1 0.063 -4.936 -0.769 0.00 0.00 -0.270 N ATOM 25 H LIG 1 -0.946 -4.963 -0.668 0.00 0.00 +0.153 HD ATOM 26 C LIG 1 0.723 -5.420 0.321 0.00 0.00 +0.401 C ATOM 27 O LIG 1 1.822 -5.019 0.677 0.00 0.00 -0.226 OA BRANCH 26 28 ATOM 28 O LIG 1 -0.048 -6.321 0.957 0.00 0.00 -0.446 OA BRANCH 28 29 ATOM 29 C LIG 1 0.556 -6.898 2.118 0.00 0.00 +0.269 C BRANCH 29 30 ATOM 30 C LIG 1 -0.237 -8.104 2.565 0.00 0.00 -0.010 A ATOM 31 C LIG 1 0.423 -9.222 3.099 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -0.302 -10.329 3.544 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -1.693 -10.333 3.464 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.361 -9.227 2.943 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -1.639 -8.118 2.500 0.00 0.00 +0.007 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 0.052 -4.006 -3.039 0.00 0.00 +0.033 C BRANCH 36 37 ATOM 37 C LIG 1 0.839 -3.173 -4.051 0.00 0.00 +0.023 C BRANCH 37 38 ATOM 38 C LIG 1 0.336 -3.344 -5.481 0.00 0.00 +0.115 C BRANCH 38 39 ATOM 39 N LIG 1 0.991 -2.353 -6.321 0.00 0.00 -0.356 N ATOM 40 H LIG 1 0.731 -1.401 -6.069 0.00 0.00 +0.162 HD BRANCH 39 41 ATOM 41 C LIG 1 1.076 -2.513 -7.660 0.00 0.00 +0.188 C ATOM 42 N LIG 1 0.951 -3.630 -8.276 0.00 0.00 -0.269 NA ATOM 43 H LIG 1 1.035 -3.469 -9.280 0.00 0.00 +0.190 HD BRANCH 41 44 ATOM 44 N LIG 1 1.328 -1.349 -8.290 0.00 0.00 -0.370 N ATOM 45 H LIG 1 1.702 -1.429 -9.224 0.00 0.00 +0.159 HD ATOM 46 H LIG 1 1.881 -0.684 -7.741 0.00 0.00 +0.159 HD ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 23 36 ENDBRANCH 21 23 ENDBRANCH 18 19 BRANCH 18 47 ATOM 47 C LIG 1 0.438 0.085 0.599 0.00 0.00 +0.033 C BRANCH 47 48 ATOM 48 C LIG 1 0.780 1.256 1.517 0.00 0.00 +0.023 C BRANCH 48 49 ATOM 49 C LIG 1 -0.443 1.944 2.123 0.00 0.00 +0.115 C BRANCH 49 50 ATOM 50 N LIG 1 -0.004 2.863 3.147 0.00 0.00 -0.356 N ATOM 51 H LIG 1 0.974 3.155 3.094 0.00 0.00 +0.162 HD BRANCH 50 52 ATOM 52 C LIG 1 -0.775 3.675 3.889 0.00 0.00 +0.188 C ATOM 53 N LIG 1 -0.286 4.567 4.678 0.00 0.00 -0.269 NA ATOM 54 H LIG 1 0.738 4.515 4.612 0.00 0.00 +0.190 HD BRANCH 52 55 ATOM 55 N LIG 1 -2.109 3.557 3.780 0.00 0.00 -0.370 N ATOM 56 H LIG 1 -2.529 4.324 4.292 0.00 0.00 +0.159 HD ATOM 57 H LIG 1 -2.438 3.617 2.822 0.00 0.00 +0.159 HD ENDBRANCH 52 55 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 18 47 ENDBRANCH 13 18 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 58 ATOM 58 C LIG 1 -4.603 1.253 5.304 0.00 0.00 +0.067 C BRANCH 58 59 ATOM 59 C LIG 1 -3.908 0.964 6.617 0.00 0.00 -0.045 A ATOM 60 C LIG 1 -2.809 1.739 7.017 0.00 0.00 +0.004 A ATOM 61 C LIG 1 -2.154 1.480 8.222 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -2.592 0.445 9.046 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -3.693 -0.319 8.671 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -4.352 -0.059 7.467 0.00 0.00 +0.004 A ENDBRANCH 58 59 ENDBRANCH 6 58 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 67 ATOM 65 N LIG 1 -3.937 1.323 -1.519 0.00 0.00 -0.308 N ATOM 66 H LIG 1 -4.804 1.712 -1.865 0.00 0.00 +0.149 HD ATOM 67 C LIG 1 -3.824 1.067 -0.172 0.00 0.00 +0.234 C ATOM 68 O LIG 1 -2.727 0.923 0.369 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 C LIG 1 -2.746 1.522 -2.375 0.00 0.00 +0.111 C BRANCH 69 70 ATOM 70 C LIG 1 -3.191 1.429 -3.855 0.00 0.00 +0.028 C BRANCH 70 71 ATOM 71 C LIG 1 -3.609 0.033 -4.374 0.00 0.00 -0.015 C ATOM 72 C LIG 1 -4.962 -0.444 -3.841 0.00 0.00 +0.007 C ATOM 73 C LIG 1 -2.540 -1.034 -4.136 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 69 70 BRANCH 69 74 ATOM 74 C LIG 1 -2.062 2.871 -2.011 0.00 0.00 +0.220 C BRANCH 74 77 ATOM 75 N LIG 1 0.199 3.850 -1.855 0.00 0.00 -0.302 N ATOM 76 H LIG 1 -0.162 4.178 -0.967 0.00 0.00 +0.150 HD ATOM 77 C LIG 1 -0.665 3.089 -2.633 0.00 0.00 +0.244 C ATOM 78 O LIG 1 -0.379 2.748 -3.778 0.00 0.00 -0.273 OA BRANCH 75 79 ATOM 79 C LIG 1 1.162 4.752 -2.511 0.00 0.00 +0.162 C BRANCH 79 80 ATOM 80 C LIG 1 2.528 4.785 -1.778 0.00 0.00 +0.234 C ATOM 81 N LIG 1 2.983 3.542 -1.357 0.00 0.00 -0.302 N ATOM 82 H LIG 1 2.544 2.779 -1.857 0.00 0.00 +0.150 HD ATOM 83 O LIG 1 3.238 5.787 -1.722 0.00 0.00 -0.274 OA BRANCH 81 84 ATOM 84 C LIG 1 4.404 3.384 -0.986 0.00 0.00 +0.165 C BRANCH 84 85 ATOM 85 C LIG 1 4.869 1.919 -0.816 0.00 0.00 +0.234 C ATOM 86 N LIG 1 3.910 0.952 -1.050 0.00 0.00 -0.301 N ATOM 87 H LIG 1 2.977 1.229 -0.770 0.00 0.00 +0.150 HD ATOM 88 O LIG 1 6.027 1.636 -0.510 0.00 0.00 -0.274 OA BRANCH 86 89 ATOM 89 C LIG 1 4.206 -0.482 -0.874 0.00 0.00 +0.182 C BRANCH 89 90 ATOM 90 C LIG 1 4.281 -0.821 0.630 0.00 0.00 +0.327 C ATOM 91 O LIG 1 4.039 -0.031 1.538 0.00 0.00 -0.249 OA BRANCH 90 92 ATOM 92 O LIG 1 4.564 -2.139 0.817 0.00 0.00 -0.467 OA ATOM 93 C LIG 1 4.623 -2.555 2.182 0.00 0.00 +0.280 C ENDBRANCH 90 92 ENDBRANCH 89 90 BRANCH 89 94 ATOM 94 C LIG 1 5.454 -0.942 -1.664 0.00 0.00 +0.034 C BRANCH 94 95 ATOM 95 C LIG 1 5.361 -2.374 -2.217 0.00 0.00 +0.004 C BRANCH 95 96 ATOM 96 C LIG 1 4.408 -2.507 -3.405 0.00 0.00 +0.019 C BRANCH 96 97 ATOM 97 C LIG 1 5.032 -2.077 -4.731 0.00 0.00 +0.107 C BRANCH 97 98 ATOM 98 N LIG 1 4.032 -1.521 -5.620 0.00 0.00 -0.281 N ATOM 99 H LIG 1 3.305 -2.127 -5.997 0.00 0.00 +0.152 HD ATOM 100 C LIG 1 3.897 -0.202 -5.946 0.00 0.00 +0.401 C ATOM 101 O LIG 1 2.990 0.186 -6.669 0.00 0.00 -0.226 OA BRANCH 100 102 ATOM 102 O LIG 1 4.849 0.574 -5.383 0.00 0.00 -0.445 OA BRANCH 102 103 ATOM 103 C LIG 1 4.891 2.004 -5.612 0.00 0.00 +0.107 C ATOM 104 C LIG 1 6.119 2.487 -4.826 0.00 0.00 +0.055 C ATOM 105 C LIG 1 5.096 2.325 -7.097 0.00 0.00 +0.055 C ATOM 106 C LIG 1 3.640 2.683 -5.047 0.00 0.00 +0.055 C ENDBRANCH 102 103 ENDBRANCH 100 102 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 89 94 ENDBRANCH 86 89 ENDBRANCH 84 85 BRANCH 84 107 ATOM 107 C LIG 1 4.854 4.197 0.248 0.00 0.00 +0.086 C BRANCH 107 108 ATOM 108 C LIG 1 4.104 3.867 1.496 0.00 0.00 +0.038 A ATOM 109 N LIG 1 4.429 2.815 2.316 0.00 0.00 -0.348 N ATOM 110 H LIG 1 5.159 2.129 2.159 0.00 0.00 +0.166 HD ATOM 111 C LIG 1 3.556 2.828 3.365 0.00 0.00 +0.196 A ATOM 112 N LIG 1 2.681 3.802 3.253 0.00 0.00 -0.244 NA ATOM 113 C LIG 1 3.035 4.479 2.113 0.00 0.00 +0.133 A ENDBRANCH 107 108 ENDBRANCH 84 107 ENDBRANCH 81 84 ENDBRANCH 79 80 BRANCH 79 114 ATOM 114 C LIG 1 0.512 6.148 -2.749 0.00 0.00 +0.015 C ATOM 115 C LIG 1 0.306 6.931 -1.444 0.00 0.00 +0.010 C BRANCH 114 117 ATOM 116 C LIG 1 0.515 8.182 -4.304 0.00 0.00 +0.004 C ATOM 117 C LIG 1 1.288 6.970 -3.802 0.00 0.00 +0.002 C ENDBRANCH 114 117 ENDBRANCH 79 114 ENDBRANCH 75 79 ENDBRANCH 74 77 BRANCH 74 118 ATOM 118 O LIG 1 -2.892 3.983 -2.388 0.00 0.00 -0.381 OA ATOM 119 H LIG 1 -2.832 4.065 -3.358 0.00 0.00 +0.211 HD ENDBRANCH 74 118 ENDBRANCH 69 74 ENDBRANCH 65 69 ENDBRANCH 1 67 BRANCH 1 120 ATOM 120 C LIG 1 -6.029 2.178 0.523 0.00 0.00 +0.086 C BRANCH 120 121 ATOM 121 C LIG 1 -5.490 3.373 1.233 0.00 0.00 +0.038 A ATOM 122 N LIG 1 -5.868 3.686 2.515 0.00 0.00 -0.348 N ATOM 123 H LIG 1 -6.513 3.151 3.088 0.00 0.00 +0.166 HD ATOM 124 C LIG 1 -5.196 4.816 2.878 0.00 0.00 +0.196 A ATOM 125 N LIG 1 -4.421 5.244 1.908 0.00 0.00 -0.244 NA ATOM 126 C LIG 1 -4.622 4.377 0.866 0.00 0.00 +0.133 A ENDBRANCH 120 121 ENDBRANCH 1 120 TORSDOF 52