REMARK Name = BDB034070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.406 -1.078 1.481 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.492 -0.040 2.629 0.00 0.00 +0.018 C ATOM 3 C LIG 1 1.405 -0.551 3.767 0.00 0.00 +0.006 C ATOM 4 C LIG 1 1.113 0.168 5.080 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -0.314 -0.116 5.566 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -1.293 -0.400 4.424 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -0.911 0.355 3.154 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.330 -0.472 0.267 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.297 -1.285 -0.289 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.673 -2.022 0.299 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.013 0.623 -0.205 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.222 -0.736 -1.280 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -3.394 -0.122 -0.484 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -3.933 1.015 -1.032 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -3.500 1.449 -1.846 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -3.835 -0.645 0.538 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -5.072 1.713 -0.440 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LIG 1 -5.688 2.558 -1.569 0.00 0.00 +0.231 C ATOM 19 O LIG 1 -5.057 2.918 -2.562 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 -6.995 2.914 -1.419 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -7.600 2.464 -0.746 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -7.428 3.391 -2.202 0.00 0.00 +0.145 HD ENDBRANCH 17 18 BRANCH 17 23 ATOM 23 C LIG 1 -4.622 2.575 0.749 0.00 0.00 +0.034 C BRANCH 23 24 ATOM 24 C LIG 1 -5.750 3.143 1.639 0.00 0.00 -0.015 C ATOM 25 C LIG 1 -5.137 4.021 2.739 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -6.606 2.045 2.272 0.00 0.00 +0.007 C ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C LIG 1 -2.729 -1.850 -2.207 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -3.551 -1.317 -3.387 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -3.998 -2.417 -4.356 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -2.867 -3.115 -5.114 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -2.095 -2.174 -5.918 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -1.366 -2.683 -6.418 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -2.694 -1.774 -6.637 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 35 ATOM 34 C LIG 1 2.103 -2.728 0.739 0.00 0.00 +0.234 C ATOM 35 N LIG 1 1.737 -1.421 0.972 0.00 0.00 -0.302 N ATOM 36 H LIG 1 2.221 -0.665 0.497 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 1.431 -3.672 1.165 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 3.467 -2.951 0.032 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 3.040 -5.161 -1.046 0.00 0.00 +0.213 C ATOM 40 N LIG 1 3.685 -4.405 -0.081 0.00 0.00 -0.304 N ATOM 41 H LIG 1 3.787 -4.880 0.803 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 2.405 -4.686 -1.981 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 2.543 -7.495 -1.887 0.00 0.00 +0.013 C ATOM 44 C LIG 1 3.243 -6.652 -0.836 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 3.607 -2.205 -1.306 0.00 0.00 +0.094 C BRANCH 45 46 ATOM 46 C LIG 1 4.217 -0.846 -1.118 0.00 0.00 +0.082 A ATOM 47 S LIG 1 3.322 0.569 -1.484 0.00 0.00 -0.072 S ATOM 48 C LIG 1 4.652 1.542 -0.981 0.00 0.00 +0.039 A ATOM 49 C LIG 1 5.699 0.711 -0.587 0.00 0.00 +0.078 A ATOM 50 C LIG 1 6.898 1.301 -0.147 0.00 0.00 +0.029 A ATOM 51 C LIG 1 7.014 2.696 -0.101 0.00 0.00 +0.006 A ATOM 52 C LIG 1 5.954 3.526 -0.490 0.00 0.00 -0.044 A ATOM 53 C LIG 1 4.754 2.944 -0.936 0.00 0.00 +0.021 A ATOM 54 N LIG 1 5.435 -0.647 -0.660 0.00 0.00 -0.244 NA BRANCH 52 55 ATOM 55 C LIG 1 6.112 5.036 -0.396 0.00 0.00 +0.013 C ATOM 56 C LIG 1 5.752 5.750 -1.703 0.00 0.00 +0.012 C ATOM 57 C LIG 1 5.296 5.593 0.774 0.00 0.00 +0.012 C ENDBRANCH 52 55 ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 20