REMARK Name = BDB050558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.432 0.170 2.414 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.186 0.293 1.006 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.425 -0.270 0.860 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.876 -0.743 1.640 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.402 0.872 0.088 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.168 -0.225 -0.390 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.674 -0.254 -0.065 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.490 0.125 -1.114 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -4.049 0.625 -1.873 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -4.099 -0.589 1.040 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.902 0.406 -0.889 0.00 0.00 +0.103 C ATOM 12 C LIG 1 -6.066 1.849 -0.464 0.00 0.00 -0.024 A ATOM 13 C LIG 1 -6.127 2.857 -1.443 0.00 0.00 -0.042 A ATOM 14 C LIG 1 -6.207 4.200 -1.056 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -6.243 4.540 0.296 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.181 3.542 1.269 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.035 2.467 -2.893 0.00 0.00 +0.035 C ATOM 18 C LIG 1 -6.858 1.214 -3.182 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -6.088 2.202 0.892 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -6.728 0.086 -2.146 0.00 0.00 +0.027 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -1.734 -1.306 -1.392 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -1.474 -2.710 -0.829 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -2.676 -3.454 -0.240 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -3.860 -3.675 -1.185 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -3.492 -4.460 -2.357 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -4.318 -4.623 -2.930 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -2.833 -3.943 -2.936 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 2.481 -1.175 2.108 0.00 0.00 +0.234 C ATOM 29 N LIG 1 1.872 0.068 2.162 0.00 0.00 -0.302 N ATOM 30 H LIG 1 2.206 0.751 1.494 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 2.023 -2.159 2.682 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 3.806 -1.203 1.318 0.00 0.00 +0.163 C BRANCH 32 34 ATOM 33 C LIG 1 3.093 -1.587 -1.020 0.00 0.00 +0.213 C ATOM 34 N LIG 1 3.523 -0.710 -0.042 0.00 0.00 -0.304 N ATOM 35 H LIG 1 3.294 0.267 -0.176 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 3.073 -2.804 -0.873 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 2.243 -1.865 -3.376 0.00 0.00 +0.013 C ATOM 38 C LIG 1 2.650 -0.884 -2.288 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 4.857 -0.346 2.036 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 6.249 -0.526 1.481 0.00 0.00 -0.045 A ATOM 41 C LIG 1 6.740 0.334 0.485 0.00 0.00 +0.012 A ATOM 42 C LIG 1 8.033 0.173 -0.044 0.00 0.00 -0.018 A ATOM 43 C LIG 1 8.851 -0.875 0.437 0.00 0.00 -0.018 A ATOM 44 C LIG 1 10.143 -1.036 -0.091 0.00 0.00 +0.008 A ATOM 45 C LIG 1 10.623 -0.174 -1.079 0.00 0.00 +0.001 A ATOM 46 C LIG 1 9.818 0.859 -1.552 0.00 0.00 +0.001 A ATOM 47 C LIG 1 8.353 -1.735 1.428 0.00 0.00 +0.009 A ATOM 48 C LIG 1 8.531 1.032 -1.039 0.00 0.00 +0.008 A ATOM 49 C LIG 1 7.063 -1.566 1.940 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 0.108 1.353 3.358 0.00 0.00 +0.015 C ATOM 51 C LIG 1 0.594 2.711 2.836 0.00 0.00 +0.010 C BRANCH 50 52 ATOM 52 C LIG 1 -1.368 1.377 3.820 0.00 0.00 +0.002 C ATOM 53 C LIG 1 -2.326 2.228 2.997 0.00 0.00 +0.004 C ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 17