REMARK Name = BDB054269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.110 0.006 0.507 0.00 0.00 +0.167 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.274 0.921 0.432 0.00 0.00 -0.291 N ATOM 3 C LIG 1 2.360 0.584 1.243 0.00 0.00 +0.237 C ATOM 4 O LIG 1 2.449 0.964 2.413 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.965 2.344 0.433 0.00 0.00 +0.133 C BRANCH 3 6 ATOM 6 C LIG 1 3.465 -0.280 0.576 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 4.603 -0.245 1.504 0.00 0.00 -0.302 N ATOM 8 H LIG 1 4.393 0.120 2.429 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 5.905 -0.170 1.073 0.00 0.00 +0.234 C ATOM 10 O LIG 1 6.211 -0.085 -0.119 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 6.981 -0.087 2.182 0.00 0.00 +0.163 C ATOM 12 N LIG 1 6.994 1.245 2.789 0.00 0.00 -0.274 N ATOM 13 C LIG 1 7.375 2.416 2.180 0.00 0.00 +0.303 C ATOM 14 N LIG 1 7.659 2.285 0.852 0.00 0.00 -0.289 N ATOM 15 H LIG 1 8.130 1.424 0.584 0.00 0.00 +0.151 HD ATOM 16 O LIG 1 7.409 3.499 2.755 0.00 0.00 -0.253 OA ATOM 17 C LIG 1 6.758 1.186 4.217 0.00 0.00 +0.110 C ATOM 18 C LIG 1 6.181 -0.199 4.463 0.00 0.00 +0.021 C ATOM 19 C LIG 1 6.786 -1.051 3.352 0.00 0.00 +0.033 C BRANCH 14 20 ATOM 20 C LIG 1 7.995 3.418 -0.016 0.00 0.00 +0.161 C ATOM 21 C LIG 1 9.408 3.973 0.266 0.00 0.00 +0.270 C ATOM 22 O LIG 1 10.445 3.068 -0.096 0.00 0.00 -0.341 OA ATOM 23 C LIG 1 10.407 2.524 -1.429 0.00 0.00 +0.178 C ATOM 24 C LIG 1 9.022 1.992 -1.837 0.00 0.00 +0.176 C ATOM 25 C LIG 1 7.891 2.970 -1.483 0.00 0.00 +0.171 C BRANCH 25 26 ATOM 26 O LIG 1 6.621 2.335 -1.733 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 6.425 1.771 -0.954 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 21 28 ATOM 28 O LIG 1 9.619 5.219 -0.392 0.00 0.00 -0.365 OA ATOM 29 H LIG 1 10.146 5.751 0.231 0.00 0.00 +0.213 HD ENDBRANCH 21 28 BRANCH 24 30 ATOM 30 O LIG 1 8.797 0.749 -1.127 0.00 0.00 -0.387 OA ATOM 31 H LIG 1 7.937 0.404 -1.448 0.00 0.00 +0.210 HD ENDBRANCH 24 30 BRANCH 23 32 ATOM 32 C LIG 1 11.037 3.478 -2.457 0.00 0.00 +0.190 C BRANCH 32 33 ATOM 33 O LIG 1 10.176 4.536 -2.851 0.00 0.00 -0.392 OA ATOM 34 H LIG 1 10.005 5.067 -2.042 0.00 0.00 +0.210 HD ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 14 20 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 35 ATOM 35 C LIG 1 2.983 -1.719 0.324 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 4.040 -2.708 -0.104 0.00 0.00 -0.045 A ATOM 37 C LIG 1 4.680 -2.582 -1.343 0.00 0.00 +0.004 A ATOM 38 C LIG 1 5.655 -3.502 -1.733 0.00 0.00 +0.000 A ATOM 39 C LIG 1 5.995 -4.562 -0.894 0.00 0.00 +0.000 A ATOM 40 C LIG 1 5.361 -4.698 0.339 0.00 0.00 +0.000 A ATOM 41 C LIG 1 4.386 -3.778 0.732 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 6 35 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 44 ATOM 42 N LIG 1 -1.248 -1.338 -1.033 0.00 0.00 -0.308 N ATOM 43 H LIG 1 -1.040 -2.097 -0.393 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -0.607 -0.131 -0.861 0.00 0.00 +0.234 C ATOM 45 O LIG 1 -0.645 0.759 -1.704 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -1.890 -1.739 -2.284 0.00 0.00 +0.102 C BRANCH 46 47 ATOM 47 C LIG 1 -3.048 -2.723 -1.984 0.00 0.00 +0.135 C BRANCH 47 48 ATOM 48 O LIG 1 -2.609 -3.699 -1.021 0.00 0.00 -0.390 OA ATOM 49 H LIG 1 -2.771 -3.360 -0.120 0.00 0.00 +0.210 HD ENDBRANCH 47 48 BRANCH 47 50 ATOM 50 C LIG 1 -4.305 -2.033 -1.427 0.00 0.00 +0.046 C BRANCH 50 51 ATOM 51 C LIG 1 -5.108 -1.167 -2.421 0.00 0.00 +0.080 C BRANCH 51 54 ATOM 52 N LIG 1 -6.792 -0.693 -0.677 0.00 0.00 -0.304 N ATOM 53 H LIG 1 -6.473 -1.543 -0.228 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 -6.005 -0.171 -1.677 0.00 0.00 +0.217 C ATOM 55 O LIG 1 -6.058 1.012 -2.005 0.00 0.00 -0.275 OA BRANCH 52 56 ATOM 56 C LIG 1 -7.609 0.192 0.158 0.00 0.00 +0.162 C BRANCH 56 57 ATOM 57 C LIG 1 -6.655 0.810 1.218 0.00 0.00 +0.234 C ATOM 58 N LIG 1 -7.013 2.062 1.651 0.00 0.00 -0.308 N ATOM 59 H LIG 1 -7.966 2.392 1.462 0.00 0.00 +0.149 HD ATOM 60 O LIG 1 -5.670 0.215 1.660 0.00 0.00 -0.274 OA BRANCH 58 61 ATOM 61 C LIG 1 -6.401 2.685 2.799 0.00 0.00 +0.161 C BRANCH 61 62 ATOM 62 C LIG 1 -6.855 4.098 3.035 0.00 0.00 +0.079 A ATOM 63 N LIG 1 -8.180 4.438 2.754 0.00 0.00 -0.142 N ATOM 64 O LIG 1 -9.004 3.597 2.256 0.00 0.00 -0.164 OA ATOM 65 C LIG 1 -8.608 5.732 3.016 0.00 0.00 +0.133 A ATOM 66 C LIG 1 -7.762 6.689 3.567 0.00 0.00 +0.021 A ATOM 67 C LIG 1 -6.452 6.343 3.867 0.00 0.00 +0.003 A ATOM 68 C LIG 1 -5.996 5.051 3.609 0.00 0.00 +0.026 A ENDBRANCH 61 62 ENDBRANCH 58 61 ENDBRANCH 56 57 BRANCH 56 69 ATOM 69 C LIG 1 -8.755 -0.614 0.824 0.00 0.00 +0.015 C ATOM 70 C LIG 1 -9.662 0.255 1.705 0.00 0.00 +0.010 C BRANCH 69 72 ATOM 71 C LIG 1 -10.297 -0.558 -1.257 0.00 0.00 +0.004 C ATOM 72 C LIG 1 -9.610 -1.407 -0.198 0.00 0.00 +0.002 C ENDBRANCH 69 72 ENDBRANCH 56 69 ENDBRANCH 52 56 ENDBRANCH 51 54 BRANCH 51 73 ATOM 73 C LIG 1 -5.959 -1.913 -3.488 0.00 0.00 -0.005 C ATOM 74 C LIG 1 -5.203 -2.078 -4.814 0.00 0.00 +0.008 C ATOM 75 C LIG 1 -6.519 -3.261 -3.030 0.00 0.00 +0.008 C ENDBRANCH 51 73 ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 46 47 BRANCH 46 76 ATOM 76 C LIG 1 -0.838 -2.262 -3.291 0.00 0.00 +0.028 C BRANCH 76 77 ATOM 77 C LIG 1 -0.001 -3.486 -2.860 0.00 0.00 -0.015 C ATOM 78 C LIG 1 1.429 -3.354 -3.396 0.00 0.00 +0.007 C ATOM 79 C LIG 1 -0.593 -4.800 -3.374 0.00 0.00 +0.007 C ENDBRANCH 76 77 ENDBRANCH 46 76 ENDBRANCH 42 46 ENDBRANCH 1 44 BRANCH 1 80 ATOM 80 C LIG 1 -0.901 0.342 1.631 0.00 0.00 +0.086 C BRANCH 80 81 ATOM 81 C LIG 1 -1.725 -0.839 2.041 0.00 0.00 +0.038 A ATOM 82 N LIG 1 -3.099 -0.837 2.080 0.00 0.00 -0.348 N ATOM 83 H LIG 1 -3.736 -0.073 1.866 0.00 0.00 +0.166 HD ATOM 84 C LIG 1 -3.500 -2.093 2.446 0.00 0.00 +0.196 A ATOM 85 N LIG 1 -2.476 -2.889 2.641 0.00 0.00 -0.244 NA ATOM 86 C LIG 1 -1.369 -2.106 2.456 0.00 0.00 +0.133 A ENDBRANCH 80 81 ENDBRANCH 1 80 TORSDOF 30