REMARK Name = BDB044265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.207 0.410 -0.736 0.00 0.00 -0.302 N ATOM 2 H LIG 1 1.237 -0.215 -1.538 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.160 1.285 -0.589 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.137 2.169 0.266 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.422 0.475 0.069 0.00 0.00 +0.161 C BRANCH 5 8 ATOM 6 N LIG 1 4.849 0.320 -0.339 0.00 0.00 -0.302 N ATOM 7 H LIG 1 4.958 0.764 0.568 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.598 0.106 -0.864 0.00 0.00 +0.234 C ATOM 9 O LIG 1 3.421 -0.367 -1.987 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 6.074 -0.006 -1.068 0.00 0.00 +0.162 C BRANCH 10 11 ATOM 11 C LIG 1 7.116 -0.394 -0.002 0.00 0.00 +0.234 C ATOM 12 N LIG 1 7.979 -1.394 -0.373 0.00 0.00 -0.301 N ATOM 13 H LIG 1 7.908 -1.816 -1.297 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 7.156 0.145 1.106 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 9.061 -1.897 0.490 0.00 0.00 +0.188 C BRANCH 15 16 ATOM 16 C LIG 1 9.983 -2.747 -0.385 0.00 0.00 +0.328 C ATOM 17 O LIG 1 9.697 -3.110 -1.522 0.00 0.00 -0.249 OA BRANCH 16 18 ATOM 18 O LIG 1 11.146 -3.029 0.262 0.00 0.00 -0.467 OA ATOM 19 C LIG 1 12.062 -3.820 -0.496 0.00 0.00 +0.280 C ENDBRANCH 16 18 ENDBRANCH 15 16 BRANCH 15 20 ATOM 20 C LIG 1 8.523 -2.739 1.663 0.00 0.00 +0.088 C BRANCH 20 21 ATOM 21 C LIG 1 8.813 -2.120 2.990 0.00 0.00 +0.038 A ATOM 22 N LIG 1 8.313 -0.898 3.374 0.00 0.00 -0.348 N ATOM 23 H LIG 1 7.732 -0.286 2.805 0.00 0.00 +0.166 HD ATOM 24 C LIG 1 8.777 -0.637 4.630 0.00 0.00 +0.196 A ATOM 25 N LIG 1 9.532 -1.614 5.076 0.00 0.00 -0.244 NA ATOM 26 C LIG 1 9.560 -2.542 4.067 0.00 0.00 +0.133 A ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 27 ATOM 27 C LIG 1 6.505 1.151 -2.003 0.00 0.00 +0.015 C ATOM 28 C LIG 1 6.780 2.461 -1.257 0.00 0.00 +0.010 C BRANCH 27 30 ATOM 29 C LIG 1 9.065 1.038 -2.507 0.00 0.00 +0.004 C ATOM 30 C LIG 1 7.642 0.763 -2.976 0.00 0.00 +0.002 C ENDBRANCH 27 30 ENDBRANCH 10 27 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 31 ATOM 31 C LIG 1 2.378 -0.445 1.313 0.00 0.00 +0.012 C ATOM 32 C LIG 1 2.087 -1.908 0.963 0.00 0.00 +0.009 C ATOM 33 C LIG 1 1.370 0.049 2.354 0.00 0.00 +0.009 C ENDBRANCH 5 31 ENDBRANCH 1 5 BRANCH 3 34 ATOM 34 C LIG 1 -0.974 1.101 -1.617 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 -2.184 1.736 -1.105 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -2.091 2.712 -0.855 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -3.081 1.010 -0.347 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -3.027 -0.215 -0.230 0.00 0.00 -0.274 OA BRANCH 37 39 ATOM 39 C LIG 1 -4.140 1.858 0.388 0.00 0.00 +0.156 C ATOM 40 C LIG 1 -3.517 2.537 1.599 0.00 0.00 +0.038 C BRANCH 39 41 ATOM 41 N LIG 1 -5.214 0.962 0.803 0.00 0.00 -0.303 N ATOM 42 H LIG 1 -4.917 0.168 1.360 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -6.319 0.773 -0.003 0.00 0.00 +0.234 C ATOM 44 O LIG 1 -6.572 1.486 -0.973 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C LIG 1 -7.178 -0.448 0.374 0.00 0.00 +0.166 C BRANCH 45 46 ATOM 46 N LIG 1 -8.543 -0.177 -0.060 0.00 0.00 -0.269 N ATOM 47 H LIG 1 -8.685 0.068 -1.031 0.00 0.00 +0.153 HD ATOM 48 C LIG 1 -9.438 0.417 0.777 0.00 0.00 +0.401 C ATOM 49 O LIG 1 -9.287 0.558 1.979 0.00 0.00 -0.226 OA BRANCH 48 50 ATOM 50 O LIG 1 -10.499 0.831 0.048 0.00 0.00 -0.445 OA BRANCH 50 51 ATOM 51 C LIG 1 -11.615 1.506 0.682 0.00 0.00 +0.107 C ATOM 52 C LIG 1 -12.312 0.594 1.698 0.00 0.00 +0.055 C ATOM 53 C LIG 1 -11.179 2.835 1.310 0.00 0.00 +0.055 C ATOM 54 C LIG 1 -12.594 1.803 -0.464 0.00 0.00 +0.055 C ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 45 46 BRANCH 45 55 ATOM 55 C LIG 1 -6.589 -1.688 -0.319 0.00 0.00 +0.067 C BRANCH 55 56 ATOM 56 C LIG 1 -7.070 -2.984 0.293 0.00 0.00 -0.045 A ATOM 57 C LIG 1 -6.265 -3.674 1.210 0.00 0.00 +0.004 A ATOM 58 C LIG 1 -6.711 -4.865 1.787 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -7.965 -5.375 1.455 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -8.773 -4.696 0.545 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -8.328 -3.507 -0.034 0.00 0.00 +0.004 A ENDBRANCH 55 56 ENDBRANCH 45 55 ENDBRANCH 43 45 ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 62 ATOM 62 C LIG 1 -0.584 1.600 -3.018 0.00 0.00 +0.034 C BRANCH 62 63 ATOM 63 C LIG 1 0.136 2.963 -3.130 0.00 0.00 -0.015 C ATOM 64 C LIG 1 -0.705 4.145 -2.654 0.00 0.00 +0.007 C ATOM 65 C LIG 1 0.552 3.194 -4.588 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 34 62 ENDBRANCH 3 34 TORSDOF 24