REMARK Name = BDB044345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.688 1.622 1.510 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.882 0.782 1.561 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.828 0.031 2.244 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.682 0.639 0.449 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.576 1.397 -0.517 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.776 -0.455 0.552 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -4.608 -0.413 -0.659 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -5.269 0.357 -0.663 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.168 -0.881 -1.878 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.134 -1.532 -2.004 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.154 -0.674 -3.058 0.00 0.00 +0.162 C ATOM 12 N LIG 1 -5.704 0.684 -3.153 0.00 0.00 -0.288 N ATOM 13 C LIG 1 -6.893 1.185 -2.675 0.00 0.00 +0.237 C ATOM 14 O LIG 1 -7.254 2.340 -2.946 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -4.899 1.498 -4.054 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -3.824 0.568 -4.598 0.00 0.00 +0.021 C ATOM 17 C LIG 1 -4.423 -0.821 -4.396 0.00 0.00 +0.033 C BRANCH 13 18 ATOM 18 C LIG 1 -7.818 0.268 -1.850 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 N LIG 1 -8.505 1.142 -0.895 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -9.185 1.785 -1.282 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -7.851 1.542 0.251 0.00 0.00 +0.231 C ATOM 22 O LIG 1 -6.735 1.121 0.549 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -8.620 2.575 1.094 0.00 0.00 +0.140 C ATOM 24 N LIG 1 -8.068 2.618 2.473 0.00 0.00 -0.306 NA ATOM 25 H LIG 1 -7.143 2.173 2.430 0.00 0.00 +0.123 HD ATOM 26 C LIG 1 -7.889 4.034 2.800 0.00 0.00 +0.081 C ATOM 27 C LIG 1 -7.548 4.686 1.478 0.00 0.00 +0.017 C ATOM 28 C LIG 1 -8.472 3.977 0.507 0.00 0.00 +0.029 C ENDBRANCH 21 23 ENDBRANCH 18 19 BRANCH 18 29 ATOM 29 C LIG 1 -8.781 -0.451 -2.803 0.00 0.00 +0.069 C BRANCH 29 30 ATOM 30 C LIG 1 -10.027 -1.047 -2.203 0.00 0.00 -0.019 A ATOM 31 C LIG 1 -10.246 -1.650 -0.920 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -11.598 -2.015 -0.846 0.00 0.00 +0.056 A ATOM 33 C LIG 1 -12.149 -2.607 0.307 0.00 0.00 +0.027 A ATOM 34 C LIG 1 -11.323 -2.812 1.412 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -9.982 -2.458 1.367 0.00 0.00 +0.001 A ATOM 36 N LIG 1 -12.192 -1.678 -2.055 0.00 0.00 -0.289 N ATOM 37 C LIG 1 -13.535 -1.882 -2.395 0.00 0.00 +0.348 C ATOM 38 O LIG 1 -13.939 -1.532 -3.498 0.00 0.00 -0.276 OA ATOM 39 C LIG 1 -9.432 -1.898 0.209 0.00 0.00 +0.010 A ATOM 40 C LIG 1 -11.240 -1.098 -2.864 0.00 0.00 +0.098 A ENDBRANCH 29 30 ENDBRANCH 18 29 ENDBRANCH 13 18 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 41 ATOM 41 C LIG 1 -3.231 -1.847 0.929 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C LIG 1 -4.307 -2.891 1.085 0.00 0.00 -0.019 A ATOM 43 C LIG 1 -4.553 -4.018 0.238 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -5.655 -4.712 0.752 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -6.162 -5.865 0.122 0.00 0.00 +0.027 A ATOM 46 C LIG 1 -5.536 -6.318 -1.042 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -4.431 -5.654 -1.561 0.00 0.00 +0.001 A ATOM 48 N LIG 1 -6.058 -4.051 1.906 0.00 0.00 -0.289 N ATOM 49 C LIG 1 -7.110 -4.442 2.740 0.00 0.00 +0.348 C ATOM 50 O LIG 1 -7.394 -3.767 3.724 0.00 0.00 -0.276 OA ATOM 51 C LIG 1 -3.933 -4.511 -0.930 0.00 0.00 +0.010 A ATOM 52 C LIG 1 -5.247 -2.950 2.094 0.00 0.00 +0.098 A ENDBRANCH 41 42 ENDBRANCH 6 41 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 55 ATOM 53 N LIG 1 1.540 1.649 0.470 0.00 0.00 -0.302 N ATOM 54 H LIG 1 1.594 2.608 0.795 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 0.449 0.869 0.779 0.00 0.00 +0.234 C ATOM 56 O LIG 1 0.403 -0.332 0.513 0.00 0.00 -0.274 OA BRANCH 53 57 ATOM 57 C LIG 1 2.781 1.077 -0.050 0.00 0.00 +0.159 C BRANCH 57 60 ATOM 58 N LIG 1 5.085 1.010 0.815 0.00 0.00 -0.302 N ATOM 59 H LIG 1 5.169 0.127 0.316 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 3.908 1.708 0.791 0.00 0.00 +0.234 C ATOM 61 O LIG 1 3.752 2.771 1.394 0.00 0.00 -0.274 OA BRANCH 58 62 ATOM 62 C LIG 1 6.252 1.449 1.580 0.00 0.00 +0.162 C BRANCH 62 63 ATOM 63 C LIG 1 7.489 1.212 0.682 0.00 0.00 +0.234 C ATOM 64 N LIG 1 8.574 2.020 0.945 0.00 0.00 -0.302 N ATOM 65 H LIG 1 8.602 2.469 1.850 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 7.505 0.354 -0.202 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 9.886 1.691 0.379 0.00 0.00 +0.163 C BRANCH 67 68 ATOM 68 C LIG 1 10.594 0.792 1.409 0.00 0.00 +0.231 C ATOM 69 O LIG 1 10.402 0.879 2.621 0.00 0.00 -0.274 OA ATOM 70 N LIG 1 11.489 -0.109 0.911 0.00 0.00 -0.328 N ATOM 71 H LIG 1 12.014 -0.668 1.570 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 11.770 -0.112 -0.062 0.00 0.00 +0.145 HD ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C LIG 1 10.706 2.962 0.123 0.00 0.00 +0.069 C BRANCH 73 74 ATOM 74 C LIG 1 11.980 2.710 -0.626 0.00 0.00 -0.019 A ATOM 75 C LIG 1 12.122 2.421 -2.017 0.00 0.00 +0.004 A ATOM 76 C LIG 1 13.484 2.226 -2.277 0.00 0.00 +0.056 A ATOM 77 C LIG 1 13.949 1.906 -3.567 0.00 0.00 +0.027 A ATOM 78 C LIG 1 13.014 1.790 -4.600 0.00 0.00 +0.002 A ATOM 79 C LIG 1 11.659 1.987 -4.363 0.00 0.00 +0.001 A ATOM 80 N LIG 1 14.168 2.407 -1.080 0.00 0.00 -0.289 N ATOM 81 C LIG 1 15.552 2.299 -0.903 0.00 0.00 +0.348 C ATOM 82 O LIG 1 16.030 2.449 0.216 0.00 0.00 -0.276 OA ATOM 83 C LIG 1 11.201 2.303 -3.080 0.00 0.00 +0.010 A ATOM 84 C LIG 1 13.251 2.700 -0.091 0.00 0.00 +0.098 A ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 85 ATOM 85 C LIG 1 6.300 0.708 2.944 0.00 0.00 +0.015 C ATOM 86 C LIG 1 6.872 -0.709 2.821 0.00 0.00 +0.010 C BRANCH 85 88 ATOM 87 C LIG 1 7.134 0.838 5.375 0.00 0.00 +0.004 C ATOM 88 C LIG 1 7.018 1.541 4.027 0.00 0.00 +0.002 C ENDBRANCH 85 88 ENDBRANCH 62 85 ENDBRANCH 58 62 ENDBRANCH 57 60 BRANCH 57 89 ATOM 89 C LIG 1 2.903 1.393 -1.543 0.00 0.00 +0.032 C BRANCH 89 90 ATOM 90 C LIG 1 3.908 0.556 -2.344 0.00 0.00 +0.007 C BRANCH 90 91 ATOM 91 C LIG 1 3.503 -0.911 -2.550 0.00 0.00 +0.035 C BRANCH 91 92 ATOM 92 C LIG 1 3.949 -1.848 -1.458 0.00 0.00 -0.047 A ATOM 93 C LIG 1 3.010 -2.500 -0.648 0.00 0.00 +0.003 A ATOM 94 C LIG 1 3.424 -3.357 0.372 0.00 0.00 +0.000 A ATOM 95 C LIG 1 4.782 -3.583 0.583 0.00 0.00 +0.000 A ATOM 96 C LIG 1 5.724 -2.961 -0.231 0.00 0.00 +0.000 A ATOM 97 C LIG 1 5.312 -2.100 -1.247 0.00 0.00 +0.003 A ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 57 89 ENDBRANCH 53 57 ENDBRANCH 1 55 BRANCH 1 98 ATOM 98 C LIG 1 -0.234 2.029 2.921 0.00 0.00 +0.088 C BRANCH 98 99 ATOM 99 C LIG 1 0.190 0.859 3.747 0.00 0.00 +0.061 A ATOM 100 N LIG 1 -0.732 -0.087 4.140 0.00 0.00 -0.241 NA ATOM 101 C LIG 1 -0.043 -0.995 4.793 0.00 0.00 +0.196 A ATOM 102 N LIG 1 1.286 -0.683 4.830 0.00 0.00 -0.351 N ATOM 103 H LIG 1 2.011 -1.237 5.266 0.00 0.00 +0.166 HD ATOM 104 C LIG 1 1.451 0.501 4.167 0.00 0.00 +0.107 A ENDBRANCH 98 99 ENDBRANCH 1 98 TORSDOF 28