REMARK Name = BDB060238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.976 2.054 1.389 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.525 1.727 1.292 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.752 1.252 1.472 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.901 0.306 1.115 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.856 2.909 1.364 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.568 0.627 1.012 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 3.821 0.593 -0.012 0.00 0.00 +0.234 C ATOM 8 N LIG 1 2.833 1.263 0.661 0.00 0.00 -0.302 N ATOM 9 H LIG 1 2.881 2.269 0.808 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 3.711 -0.598 -0.323 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 6.764 -0.385 -0.309 0.00 0.00 +0.237 C ATOM 12 N LIG 1 6.038 0.555 -1.009 0.00 0.00 -0.286 N ATOM 13 C LIG 1 5.098 1.420 -0.305 0.00 0.00 +0.165 C ATOM 14 C LIG 1 4.865 2.583 -1.260 0.00 0.00 +0.070 C ATOM 15 C LIG 1 5.029 1.940 -2.630 0.00 0.00 +0.186 C ATOM 16 F LIG 1 3.869 1.294 -2.945 0.00 0.00 -0.244 F ATOM 17 C LIG 1 6.131 0.907 -2.422 0.00 0.00 +0.145 C ATOM 18 O LIG 1 6.780 -0.380 0.923 0.00 0.00 -0.274 OA BRANCH 11 19 ATOM 19 C LIG 1 7.401 -1.530 -1.124 0.00 0.00 +0.170 C BRANCH 19 21 ATOM 20 C LIG 1 9.816 -1.273 -0.601 0.00 0.00 +0.234 C ATOM 21 N LIG 1 8.623 -1.944 -0.441 0.00 0.00 -0.302 N ATOM 22 H LIG 1 8.658 -2.859 0.009 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 9.920 -0.270 -1.308 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 11.010 -1.988 0.076 0.00 0.00 +0.159 C BRANCH 24 27 ATOM 25 C LIG 1 11.126 -5.209 -1.941 0.00 0.00 +0.109 C ATOM 26 C LIG 1 10.704 -4.261 -0.850 0.00 0.00 +0.211 C ATOM 27 N LIG 1 11.396 -3.070 -0.841 0.00 0.00 -0.304 N ATOM 28 H LIG 1 11.880 -2.802 -1.692 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 9.790 -4.518 -0.069 0.00 0.00 -0.276 OA ENDBRANCH 24 27 BRANCH 24 30 ATOM 30 C LIG 1 12.211 -1.061 0.318 0.00 0.00 +0.034 C BRANCH 30 31 ATOM 31 C LIG 1 12.208 -0.283 1.653 0.00 0.00 -0.015 C ATOM 32 C LIG 1 10.979 0.611 1.817 0.00 0.00 +0.007 C ATOM 33 C LIG 1 12.372 -1.214 2.861 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 20 24 ENDBRANCH 19 21 BRANCH 19 34 ATOM 34 C LIG 1 6.390 -2.681 -1.149 0.00 0.00 +0.152 C BRANCH 34 35 ATOM 35 C LIG 1 5.584 -2.648 -2.408 0.00 0.00 +0.307 C ATOM 36 O LIG 1 6.003 -3.082 -3.479 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 4.345 -2.130 -2.280 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 4.126 -1.700 -1.413 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 19 34 ENDBRANCH 11 19 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 39 ATOM 39 C LIG 1 1.721 -0.350 2.188 0.00 0.00 +0.043 C BRANCH 39 40 ATOM 40 C LIG 1 2.243 0.312 3.466 0.00 0.00 +0.123 C BRANCH 40 41 ATOM 41 C LIG 1 2.392 -0.693 4.579 0.00 0.00 +0.305 C ATOM 42 O LIG 1 1.917 -1.816 4.629 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 3.120 -0.206 5.604 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 3.150 -0.944 6.248 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 6 39 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 45 ATOM 45 C LIG 1 -2.460 2.106 -0.073 0.00 0.00 +0.234 C ATOM 46 N LIG 1 -3.809 2.320 -0.247 0.00 0.00 -0.305 N ATOM 47 H LIG 1 -4.431 2.417 0.551 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -1.709 1.896 -1.028 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 -4.391 2.395 -1.575 0.00 0.00 +0.200 C BRANCH 49 50 ATOM 50 C LIG 1 -4.774 1.051 -2.210 0.00 0.00 +0.231 C ATOM 51 N LIG 1 -4.214 -0.089 -1.656 0.00 0.00 -0.303 N ATOM 52 H LIG 1 -3.441 0.029 -1.002 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 -5.505 1.010 -3.199 0.00 0.00 -0.274 OA BRANCH 51 54 ATOM 54 C LIG 1 -4.432 -1.391 -2.294 0.00 0.00 +0.159 C BRANCH 54 55 ATOM 55 C LIG 1 -5.870 -1.865 -1.979 0.00 0.00 +0.234 C ATOM 56 N LIG 1 -6.287 -1.530 -0.703 0.00 0.00 -0.302 N ATOM 57 H LIG 1 -5.779 -0.754 -0.287 0.00 0.00 +0.150 HD ATOM 58 O LIG 1 -6.506 -2.607 -2.721 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 -7.683 -1.654 -0.301 0.00 0.00 +0.163 C BRANCH 59 60 ATOM 60 C LIG 1 -8.168 -0.212 -0.065 0.00 0.00 +0.234 C ATOM 61 N LIG 1 -9.521 -0.029 -0.198 0.00 0.00 -0.302 N ATOM 62 H LIG 1 -10.127 -0.831 -0.359 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 -7.399 0.691 0.274 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 -10.192 1.240 0.057 0.00 0.00 +0.159 C BRANCH 64 65 ATOM 65 C LIG 1 -11.528 0.892 0.741 0.00 0.00 +0.231 C ATOM 66 O LIG 1 -11.991 -0.247 0.758 0.00 0.00 -0.274 OA ATOM 67 N LIG 1 -12.209 1.930 1.304 0.00 0.00 -0.328 N ATOM 68 H LIG 1 -13.056 1.695 1.808 0.00 0.00 +0.145 HD ATOM 69 H LIG 1 -11.778 2.825 1.492 0.00 0.00 +0.145 HD ENDBRANCH 64 65 BRANCH 64 70 ATOM 70 C LIG 1 -10.449 2.016 -1.244 0.00 0.00 +0.034 C BRANCH 70 71 ATOM 71 C LIG 1 -9.183 2.542 -1.954 0.00 0.00 -0.015 C ATOM 72 C LIG 1 -8.486 3.644 -1.154 0.00 0.00 +0.007 C ATOM 73 C LIG 1 -9.545 3.082 -3.338 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 64 70 ENDBRANCH 61 64 ENDBRANCH 59 60 BRANCH 59 74 ATOM 74 C LIG 1 -7.856 -2.448 1.003 0.00 0.00 +0.067 C BRANCH 74 75 ATOM 75 C LIG 1 -7.375 -3.878 0.930 0.00 0.00 -0.045 A ATOM 76 C LIG 1 -7.955 -4.791 0.040 0.00 0.00 +0.004 A ATOM 77 C LIG 1 -7.520 -6.114 -0.003 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -6.508 -6.545 0.852 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -5.921 -5.653 1.746 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -6.352 -4.323 1.782 0.00 0.00 +0.004 A ENDBRANCH 74 75 ENDBRANCH 59 74 ENDBRANCH 56 59 ENDBRANCH 54 55 BRANCH 54 81 ATOM 81 C LIG 1 -3.466 -2.485 -1.805 0.00 0.00 +0.043 C BRANCH 81 82 ATOM 82 C LIG 1 -1.983 -2.152 -1.998 0.00 0.00 +0.123 C BRANCH 82 83 ATOM 83 C LIG 1 -1.375 -1.690 -0.694 0.00 0.00 +0.305 C ATOM 84 O LIG 1 -1.914 -0.888 0.059 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 -0.179 -2.245 -0.399 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 0.181 -2.838 -1.093 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 54 81 ENDBRANCH 51 54 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 1 45 BRANCH 1 87 ATOM 87 C LIG 1 -2.062 3.356 2.208 0.00 0.00 +0.067 C BRANCH 87 88 ATOM 88 C LIG 1 -1.580 4.709 1.726 0.00 0.00 -0.045 A ATOM 89 C LIG 1 -1.563 5.758 2.667 0.00 0.00 +0.004 A ATOM 90 C LIG 1 -1.166 7.050 2.317 0.00 0.00 +0.000 A ATOM 91 C LIG 1 -0.779 7.329 1.002 0.00 0.00 +0.000 A ATOM 92 C LIG 1 -0.801 6.307 0.057 0.00 0.00 +0.000 A ATOM 93 C LIG 1 -1.195 5.012 0.414 0.00 0.00 +0.004 A ENDBRANCH 87 88 ENDBRANCH 1 87 TORSDOF 36