REMARK Name = BDB055225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.036 3.492 -0.216 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -2.263 4.288 -0.803 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -2.285 2.207 -0.656 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.918 1.217 -0.024 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.028 2.091 -1.995 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.938 0.722 -2.494 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.003 -0.032 -1.815 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.095 0.428 -3.834 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.139 1.304 -4.692 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.169 -1.084 -4.128 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 -4.340 -1.607 -3.409 0.00 0.00 -0.302 N ATOM 12 H LIG 1 -5.143 -0.988 -3.287 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 -4.577 -2.860 -2.926 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -5.644 -3.066 -2.349 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 -3.533 -3.981 -3.138 0.00 0.00 +0.162 C ATOM 16 N LIG 1 -3.360 -4.763 -1.916 0.00 0.00 -0.288 N ATOM 17 C LIG 1 -2.640 -4.410 -0.796 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -2.733 -5.050 0.255 0.00 0.00 -0.274 OA ATOM 19 C LIG 1 -4.255 -5.910 -1.895 0.00 0.00 +0.109 C ATOM 20 C LIG 1 -4.900 -5.960 -3.275 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -4.066 -5.012 -4.133 0.00 0.00 +0.033 C BRANCH 17 22 ATOM 22 C LIG 1 -1.624 -3.253 -0.917 0.00 0.00 +0.165 C BRANCH 22 23 ATOM 23 N LIG 1 -1.443 -2.575 0.355 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -0.760 -2.932 1.016 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -2.409 -1.721 0.857 0.00 0.00 +0.231 C ATOM 26 O LIG 1 -3.375 -1.341 0.193 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -2.118 -1.274 2.302 0.00 0.00 +0.140 C ATOM 28 N LIG 1 -0.972 -0.328 2.291 0.00 0.00 -0.306 NA ATOM 29 H LIG 1 -1.110 0.270 1.464 0.00 0.00 +0.123 HD ATOM 30 C LIG 1 -1.174 0.504 3.482 0.00 0.00 +0.081 C ATOM 31 C LIG 1 -2.667 0.762 3.478 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -3.268 -0.547 2.995 0.00 0.00 +0.029 C ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 33 ATOM 33 C LIG 1 -0.293 -3.780 -1.482 0.00 0.00 +0.086 C BRANCH 33 34 ATOM 34 C LIG 1 0.507 -4.686 -0.595 0.00 0.00 +0.038 A ATOM 35 N LIG 1 -0.007 -5.576 0.320 0.00 0.00 -0.348 N ATOM 36 H LIG 1 -0.988 -5.716 0.549 0.00 0.00 +0.166 HD ATOM 37 C LIG 1 1.042 -6.234 0.898 0.00 0.00 +0.196 A ATOM 38 N LIG 1 2.190 -5.833 0.411 0.00 0.00 -0.244 NA ATOM 39 C LIG 1 1.875 -4.860 -0.504 0.00 0.00 +0.133 A ENDBRANCH 33 34 ENDBRANCH 22 33 ENDBRANCH 17 22 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 40 ATOM 40 C LIG 1 -3.216 -1.409 -5.631 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 -1.830 -1.692 -6.174 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -0.909 -0.652 -6.365 0.00 0.00 +0.004 A ATOM 43 C LIG 1 0.385 -0.923 -6.805 0.00 0.00 +0.000 A ATOM 44 C LIG 1 0.772 -2.233 -7.079 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -0.138 -3.274 -6.911 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -1.431 -3.006 -6.460 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 10 40 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 47 ATOM 47 C LIG 1 -4.474 2.608 -1.905 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 -5.513 1.661 -1.387 0.00 0.00 +0.038 A ATOM 49 N LIG 1 -5.312 0.609 -0.523 0.00 0.00 -0.348 N ATOM 50 H LIG 1 -4.438 0.272 -0.129 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -6.514 -0.018 -0.349 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -7.475 0.584 -1.007 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 -6.868 1.619 -1.662 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 5 47 ENDBRANCH 3 5 BRANCH 1 54 ATOM 54 C LIG 1 -1.321 3.742 1.043 0.00 0.00 +0.159 C BRANCH 54 57 ATOM 55 N LIG 1 0.673 3.810 -0.393 0.00 0.00 -0.302 N ATOM 56 H LIG 1 0.062 3.328 -1.041 0.00 0.00 +0.150 HD ATOM 57 C LIG 1 0.160 4.139 0.842 0.00 0.00 +0.234 C ATOM 58 O LIG 1 0.844 4.603 1.747 0.00 0.00 -0.274 OA BRANCH 55 59 ATOM 59 C LIG 1 2.058 4.055 -0.803 0.00 0.00 +0.161 C BRANCH 59 60 ATOM 60 C LIG 1 3.095 3.283 0.053 0.00 0.00 +0.234 C ATOM 61 N LIG 1 2.627 2.065 0.510 0.00 0.00 -0.302 N ATOM 62 H LIG 1 1.752 1.745 0.115 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 4.266 3.638 0.172 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 3.511 1.020 1.042 0.00 0.00 +0.163 C BRANCH 64 65 ATOM 65 C LIG 1 3.950 0.196 -0.185 0.00 0.00 +0.234 C ATOM 66 N LIG 1 5.274 0.080 -0.498 0.00 0.00 -0.302 N ATOM 67 H LIG 1 5.435 -0.431 -1.365 0.00 0.00 +0.150 HD ATOM 68 O LIG 1 3.116 -0.334 -0.930 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 6.366 0.967 -0.105 0.00 0.00 +0.159 C BRANCH 69 70 ATOM 70 C LIG 1 7.323 1.145 -1.297 0.00 0.00 +0.231 C ATOM 71 O LIG 1 7.304 0.420 -2.291 0.00 0.00 -0.274 OA ATOM 72 N LIG 1 8.233 2.155 -1.190 0.00 0.00 -0.328 N ATOM 73 H LIG 1 8.800 2.323 -2.013 0.00 0.00 +0.145 HD ATOM 74 H LIG 1 8.050 2.945 -0.589 0.00 0.00 +0.145 HD ENDBRANCH 69 70 BRANCH 69 75 ATOM 75 C LIG 1 7.099 0.525 1.168 0.00 0.00 +0.032 C BRANCH 75 76 ATOM 76 C LIG 1 8.052 -0.672 1.051 0.00 0.00 +0.003 C BRANCH 76 77 ATOM 77 C LIG 1 7.365 -1.983 0.662 0.00 0.00 +0.015 C BRANCH 77 78 ATOM 78 C LIG 1 8.232 -3.217 0.920 0.00 0.00 +0.077 C BRANCH 78 79 ATOM 79 N LIG 1 8.516 -3.399 2.341 0.00 0.00 -0.330 NA ATOM 80 H LIG 1 7.633 -3.414 2.865 0.00 0.00 +0.118 HD ATOM 81 H LIG 1 8.949 -4.309 2.489 0.00 0.00 +0.118 HD ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 69 75 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 82 ATOM 82 C LIG 1 2.713 0.133 2.013 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 3.485 -1.023 2.600 0.00 0.00 -0.045 A ATOM 84 C LIG 1 3.347 -2.307 2.051 0.00 0.00 +0.007 A ATOM 85 C LIG 1 4.053 -3.387 2.580 0.00 0.00 +0.045 A ATOM 86 C LIG 1 4.912 -3.179 3.652 0.00 0.00 +0.117 A ATOM 87 C LIG 1 5.070 -1.914 4.205 0.00 0.00 +0.045 A ATOM 88 C LIG 1 4.355 -0.834 3.679 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 5.631 -4.211 4.181 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 5.308 -5.035 3.778 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 64 82 ENDBRANCH 61 64 ENDBRANCH 59 60 BRANCH 59 92 ATOM 91 C LIG 1 2.446 6.458 0.107 0.00 0.00 +0.009 C ATOM 92 C LIG 1 2.431 5.526 -1.104 0.00 0.00 +0.012 C ATOM 93 C LIG 1 1.532 6.113 -2.198 0.00 0.00 +0.009 C ENDBRANCH 59 92 ENDBRANCH 55 59 ENDBRANCH 54 57 BRANCH 54 94 ATOM 94 C LIG 1 -2.085 4.716 1.946 0.00 0.00 +0.032 C BRANCH 94 95 ATOM 95 C LIG 1 -2.072 6.172 1.464 0.00 0.00 +0.007 C BRANCH 95 96 ATOM 96 C LIG 1 -2.921 7.094 2.354 0.00 0.00 +0.035 C BRANCH 96 97 ATOM 97 C LIG 1 -2.511 7.107 3.806 0.00 0.00 -0.047 A ATOM 98 C LIG 1 -1.231 7.525 4.191 0.00 0.00 +0.003 A ATOM 99 C LIG 1 -0.856 7.510 5.536 0.00 0.00 +0.000 A ATOM 100 C LIG 1 -1.753 7.072 6.508 0.00 0.00 +0.000 A ATOM 101 C LIG 1 -3.032 6.666 6.139 0.00 0.00 +0.000 A ATOM 102 C LIG 1 -3.412 6.684 4.794 0.00 0.00 +0.003 A ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 54 94 ENDBRANCH 1 54 TORSDOF 35