REMARK Name = BDB033899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.089 1.601 0.782 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.101 0.573 1.377 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.439 0.849 1.192 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.704 1.571 0.531 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.738 -0.396 2.052 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.427 -0.220 1.309 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -4.331 -0.113 0.064 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.928 -1.292 -0.315 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -4.650 -2.156 0.133 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -4.514 0.960 -0.511 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.775 -1.395 -1.495 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -5.288 -2.479 -2.427 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -6.199 -3.363 -3.022 0.00 0.00 +0.125 A ATOM 14 C LIG 1 -5.753 -4.374 -3.877 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -4.398 -4.488 -4.182 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -3.485 -3.592 -3.628 0.00 0.00 +0.001 A ATOM 17 O LIG 1 -7.550 -3.326 -2.793 0.00 0.00 -0.492 OA ATOM 18 C LIG 1 -8.023 -2.089 -2.262 0.00 0.00 +0.231 C ATOM 19 C LIG 1 -3.927 -2.589 -2.762 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -7.213 -1.662 -1.054 0.00 0.00 +0.068 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -4.274 -0.114 2.581 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -3.484 -0.494 3.836 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -4.387 -0.562 5.071 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -3.608 -1.052 6.292 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -4.489 -1.149 7.454 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -4.812 -0.219 7.722 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -3.963 -1.513 8.245 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 1.405 -0.165 -0.156 0.00 0.00 +0.234 C ATOM 29 N LIG 1 1.205 0.941 0.647 0.00 0.00 -0.302 N ATOM 30 H LIG 1 2.034 1.415 1.010 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 0.513 -0.642 -0.854 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 2.849 -0.718 -0.138 0.00 0.00 +0.165 C BRANCH 32 34 ATOM 33 C LIG 1 3.798 0.128 2.008 0.00 0.00 +0.213 C ATOM 34 N LIG 1 3.291 -0.907 1.256 0.00 0.00 -0.304 N ATOM 35 H LIG 1 2.869 -1.673 1.772 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 3.901 1.272 1.572 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 4.908 0.813 4.164 0.00 0.00 +0.013 C ATOM 38 C LIG 1 4.136 -0.271 3.430 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 2.893 -2.032 -0.929 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 C LIG 1 4.290 -2.546 -1.107 0.00 0.00 +0.082 A ATOM 41 S LIG 1 4.926 -3.727 -0.035 0.00 0.00 -0.072 S ATOM 42 C LIG 1 6.399 -3.747 -0.927 0.00 0.00 +0.039 A ATOM 43 C LIG 1 6.297 -2.850 -1.990 0.00 0.00 +0.078 A ATOM 44 C LIG 1 7.391 -2.714 -2.866 0.00 0.00 +0.029 A ATOM 45 C LIG 1 8.552 -3.470 -2.658 0.00 0.00 +0.005 A ATOM 46 C LIG 1 8.645 -4.357 -1.582 0.00 0.00 -0.049 A ATOM 47 C LIG 1 9.883 -5.184 -1.374 0.00 0.00 +0.044 C ATOM 48 C LIG 1 7.560 -4.507 -0.703 0.00 0.00 +0.020 A ATOM 49 N LIG 1 5.092 -2.172 -2.079 0.00 0.00 -0.244 NA ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 -0.540 2.288 -0.521 0.00 0.00 +0.035 C BRANCH 50 51 ATOM 51 C LIG 1 0.526 3.163 -1.226 0.00 0.00 -0.009 C ATOM 52 C LIG 1 1.055 4.322 -0.358 0.00 0.00 +0.004 C ATOM 53 C LIG 1 0.241 5.604 -0.524 0.00 0.00 +0.005 C ATOM 54 C LIG 1 0.192 6.100 -1.985 0.00 0.00 +0.003 C ATOM 55 C LIG 1 0.566 4.996 -2.993 0.00 0.00 +0.005 C ATOM 56 C LIG 1 -0.044 3.665 -2.572 0.00 0.00 +0.004 C BRANCH 54 57 ATOM 57 C LIG 1 1.007 7.388 -2.214 0.00 0.00 +0.081 C BRANCH 57 58 ATOM 58 N LIG 1 2.439 7.225 -1.996 0.00 0.00 -0.330 NA ATOM 59 H LIG 1 2.906 8.119 -2.140 0.00 0.00 +0.118 HD ATOM 60 H LIG 1 2.619 6.964 -1.029 0.00 0.00 +0.118 HD ENDBRANCH 57 58 ENDBRANCH 54 57 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 19