REMARK Name = BDB055213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.854 -0.355 -0.579 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.126 0.622 -0.963 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.777 0.770 -0.738 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.324 1.652 -0.969 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -3.660 -0.486 -1.003 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.867 1.947 -1.259 0.00 0.00 +0.163 C BRANCH 6 8 ATOM 7 C LIG 1 -6.281 1.383 -0.854 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -5.242 1.704 -1.705 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -5.363 1.491 -2.686 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -6.162 1.309 0.366 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 -8.799 -0.619 -0.408 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -8.665 0.721 -0.685 0.00 0.00 -0.288 N ATOM 13 C LIG 1 -7.630 1.207 -1.589 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -8.167 2.561 -2.062 0.00 0.00 +0.033 C ATOM 15 C LIG 1 -8.964 3.054 -0.857 0.00 0.00 +0.021 C ATOM 16 C LIG 1 -9.587 1.780 -0.309 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -8.092 -1.473 -0.953 0.00 0.00 -0.274 OA BRANCH 11 18 ATOM 18 C LIG 1 -9.826 -1.022 0.668 0.00 0.00 +0.165 C BRANCH 18 20 ATOM 19 C LIG 1 -11.316 -2.628 -0.457 0.00 0.00 +0.214 C ATOM 20 N LIG 1 -10.236 -2.406 0.379 0.00 0.00 -0.304 N ATOM 21 H LIG 1 -9.451 -3.038 0.241 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -12.102 -1.742 -0.771 0.00 0.00 -0.276 OA BRANCH 19 23 ATOM 23 C LIG 1 -11.424 -4.082 -0.896 0.00 0.00 +0.098 C BRANCH 23 25 ATOM 24 C LIG 1 -12.461 -3.735 -3.196 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -12.581 -4.435 -1.843 0.00 0.00 -0.008 C ATOM 26 C LIG 1 -13.956 -4.200 -1.220 0.00 0.00 +0.008 C ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 18 20 BRANCH 18 27 ATOM 27 C LIG 1 -9.160 -0.903 2.047 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -10.142 -0.914 3.174 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -11.164 -1.825 3.282 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -11.379 -2.561 2.621 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -11.856 -1.536 4.423 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -11.338 -0.507 5.053 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -10.269 -0.114 4.290 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 18 27 ENDBRANCH 11 18 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 34 ATOM 34 C LIG 1 -3.720 2.960 -0.106 0.00 0.00 +0.067 C BRANCH 34 35 ATOM 35 C LIG 1 -4.375 4.295 -0.385 0.00 0.00 -0.045 A ATOM 36 C LIG 1 -3.891 5.144 -1.390 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -4.513 6.369 -1.640 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.619 6.760 -0.887 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.104 5.924 0.116 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.487 4.699 0.366 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 6 34 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 41 ATOM 41 C LIG 1 0.555 0.237 -0.381 0.00 0.00 +0.234 C ATOM 42 N LIG 1 1.471 -0.620 0.193 0.00 0.00 -0.308 N ATOM 43 H LIG 1 1.237 -1.605 0.218 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 0.829 1.384 -0.736 0.00 0.00 -0.274 OA BRANCH 42 45 ATOM 45 C LIG 1 2.914 -0.347 0.164 0.00 0.00 +0.102 C BRANCH 45 46 ATOM 46 C LIG 1 3.397 0.253 1.502 0.00 0.00 +0.028 C BRANCH 46 47 ATOM 47 C LIG 1 2.900 1.685 1.812 0.00 0.00 -0.009 C ATOM 48 C LIG 1 3.192 2.053 3.277 0.00 0.00 +0.003 C ATOM 49 C LIG 1 4.678 2.258 3.567 0.00 0.00 +0.000 C ATOM 50 C LIG 1 5.415 2.994 2.449 0.00 0.00 +0.000 C ATOM 51 C LIG 1 4.463 3.711 1.502 0.00 0.00 +0.000 C ATOM 52 C LIG 1 3.497 2.728 0.841 0.00 0.00 +0.003 C ENDBRANCH 46 47 ENDBRANCH 45 46 BRANCH 45 53 ATOM 53 C LIG 1 3.675 -1.671 -0.169 0.00 0.00 +0.143 C BRANCH 53 54 ATOM 54 O LIG 1 2.859 -2.448 -1.075 0.00 0.00 -0.389 OA ATOM 55 H LIG 1 3.317 -3.297 -1.213 0.00 0.00 +0.210 HD ENDBRANCH 53 54 BRANCH 53 56 ATOM 56 C LIG 1 5.027 -1.415 -0.841 0.00 0.00 +0.129 C BRANCH 56 57 ATOM 57 C LIG 1 6.154 -1.259 0.154 0.00 0.00 +0.216 C ATOM 58 N LIG 1 7.173 -0.447 -0.306 0.00 0.00 -0.304 N ATOM 59 H LIG 1 7.229 -0.363 -1.313 0.00 0.00 +0.149 HD ATOM 60 O LIG 1 6.167 -1.832 1.238 0.00 0.00 -0.276 OA BRANCH 58 61 ATOM 61 C LIG 1 8.482 -0.417 0.359 0.00 0.00 +0.159 C BRANCH 61 62 ATOM 62 C LIG 1 9.208 -1.746 0.002 0.00 0.00 +0.234 C ATOM 63 N LIG 1 10.398 -1.984 0.653 0.00 0.00 -0.302 N ATOM 64 H LIG 1 10.508 -1.591 1.580 0.00 0.00 +0.150 HD ATOM 65 O LIG 1 8.808 -2.483 -0.904 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 11.123 -3.237 0.438 0.00 0.00 +0.163 C BRANCH 66 67 ATOM 67 C LIG 1 10.739 -4.182 1.585 0.00 0.00 +0.231 C ATOM 68 O LIG 1 10.483 -3.789 2.721 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 10.772 -5.517 1.300 0.00 0.00 -0.328 N ATOM 70 H LIG 1 10.613 -5.830 0.351 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 10.416 -6.119 2.031 0.00 0.00 +0.145 HD ENDBRANCH 66 67 BRANCH 66 72 ATOM 72 C LIG 1 12.645 -3.034 0.458 0.00 0.00 +0.067 C BRANCH 72 73 ATOM 73 C LIG 1 13.141 -2.191 -0.693 0.00 0.00 -0.045 A ATOM 74 C LIG 1 13.493 -0.849 -0.492 0.00 0.00 +0.004 A ATOM 75 C LIG 1 13.927 -0.062 -1.561 0.00 0.00 +0.000 A ATOM 76 C LIG 1 14.009 -0.607 -2.840 0.00 0.00 +0.000 A ATOM 77 C LIG 1 13.663 -1.940 -3.053 0.00 0.00 +0.000 A ATOM 78 C LIG 1 13.232 -2.730 -1.985 0.00 0.00 +0.004 A ENDBRANCH 72 73 ENDBRANCH 66 72 ENDBRANCH 63 66 ENDBRANCH 61 62 BRANCH 61 79 ATOM 79 C LIG 1 8.406 -0.048 1.854 0.00 0.00 +0.034 C BRANCH 79 80 ATOM 80 C LIG 1 9.193 1.231 2.219 0.00 0.00 -0.015 C ATOM 81 C LIG 1 8.942 1.587 3.687 0.00 0.00 +0.007 C ATOM 82 C LIG 1 10.700 1.111 1.979 0.00 0.00 +0.007 C ENDBRANCH 79 80 ENDBRANCH 61 79 ENDBRANCH 58 61 ENDBRANCH 56 57 ENDBRANCH 53 56 ENDBRANCH 45 53 ENDBRANCH 42 45 ENDBRANCH 1 41 BRANCH 1 83 ATOM 83 C LIG 1 -0.851 -1.361 -1.750 0.00 0.00 +0.086 C BRANCH 83 84 ATOM 84 C LIG 1 -1.037 -0.734 -3.094 0.00 0.00 +0.038 A ATOM 85 N LIG 1 -2.184 -0.918 -3.828 0.00 0.00 -0.348 N ATOM 86 H LIG 1 -2.988 -1.467 -3.547 0.00 0.00 +0.166 HD ATOM 87 C LIG 1 -2.065 -0.185 -4.970 0.00 0.00 +0.196 A ATOM 88 N LIG 1 -0.921 0.461 -5.011 0.00 0.00 -0.244 NA ATOM 89 C LIG 1 -0.265 0.115 -3.858 0.00 0.00 +0.133 A ENDBRANCH 83 84 ENDBRANCH 1 83 TORSDOF 30