REMARK Name = BDB020316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.027 1.236 -0.414 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.854 0.164 -0.487 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.223 -0.329 -1.853 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -1.540 -1.849 -1.837 0.00 0.00 +0.143 C ATOM 5 N LIG 1 -2.458 -2.193 -0.747 0.00 0.00 -0.263 N ATOM 6 C LIG 1 -3.791 -2.451 -1.048 0.00 0.00 +0.408 C ATOM 7 O LIG 1 -4.198 -2.699 -2.177 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -2.014 -1.766 0.576 0.00 0.00 +0.130 C ATOM 9 C LIG 1 -1.769 -0.253 0.589 0.00 0.00 +0.127 C ATOM 10 O LIG 1 0.318 1.861 -1.445 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -2.373 0.454 -2.533 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -2.498 1.774 -2.158 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -1.619 2.208 -1.913 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -3.047 -0.020 -3.446 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -3.482 2.608 -2.807 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -3.865 3.727 -1.889 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -4.801 3.411 -0.489 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -4.866 5.071 -0.082 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -4.181 5.853 -0.983 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -3.618 5.078 -2.037 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 0.658 1.683 0.932 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 1.232 0.538 1.677 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 0.553 -0.211 1.744 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 2.471 0.022 1.076 0.00 0.00 +0.054 C ATOM 25 C LIG 1 3.674 0.856 1.537 0.00 0.00 +0.019 C ATOM 26 C LIG 1 4.990 0.293 1.000 0.00 0.00 +0.010 C ATOM 27 C LIG 1 5.207 -1.188 1.361 0.00 0.00 -0.015 C ATOM 28 C LIG 1 6.475 -1.722 0.667 0.00 0.00 +0.091 C ATOM 29 N LIG 1 6.928 -2.769 1.587 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 6.837 -2.150 2.910 0.00 0.00 +0.085 C ATOM 31 C LIG 1 5.516 -1.391 2.864 0.00 0.00 +0.023 C ATOM 32 C LIG 1 3.967 -2.021 0.944 0.00 0.00 +0.010 C ATOM 33 C LIG 1 2.656 -1.447 1.487 0.00 0.00 +0.019 C BRANCH 29 34 ATOM 34 C LIG 1 8.292 -3.232 1.308 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 C LIG 1 8.437 -3.920 -0.032 0.00 0.00 -0.033 A ATOM 36 C LIG 1 9.343 -3.436 -0.990 0.00 0.00 +0.005 A ATOM 37 C LIG 1 9.512 -4.102 -2.208 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.762 -5.241 -2.486 0.00 0.00 +0.000 A ATOM 39 C LIG 1 7.857 -5.734 -1.546 0.00 0.00 +0.000 A ATOM 40 C LIG 1 7.687 -5.068 -0.327 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 41 ATOM 41 C LIG 1 -0.275 2.519 1.824 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -0.877 3.748 1.129 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 0.156 4.810 0.742 0.00 0.00 +0.017 C BRANCH 43 44 ATOM 44 C LIG 1 -0.503 5.995 0.035 0.00 0.00 +0.105 C BRANCH 44 45 ATOM 45 N LIG 1 0.518 7.005 -0.263 0.00 0.00 -0.195 NA ATOM 46 H LIG 1 1.366 6.682 -0.730 0.00 0.00 +0.148 HD BRANCH 45 48 ATOM 47 C LIG 1 -0.646 8.159 -2.404 0.00 0.00 +0.214 C ATOM 48 S LIG 1 0.019 8.516 -0.793 0.00 0.00 +0.027 S ATOM 49 O LIG 1 -1.061 8.958 0.060 0.00 0.00 -0.158 OA ATOM 50 O LIG 1 1.224 9.295 -0.976 0.00 0.00 -0.158 OA ENDBRANCH 45 48 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 21 41 ENDBRANCH 1 21 BRANCH 6 51 ATOM 51 O LIG 1 -4.605 -2.378 0.081 0.00 0.00 -0.411 OA BRANCH 51 52 ATOM 52 C LIG 1 -5.983 -2.420 -0.173 0.00 0.00 +0.137 A ATOM 53 C LIG 1 -6.723 -3.516 0.290 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -6.053 -4.677 0.986 0.00 0.00 +0.054 C ATOM 55 C LIG 1 -7.015 -5.720 1.589 0.00 0.00 +0.086 C ATOM 56 N LIG 1 -8.393 -5.259 1.799 0.00 0.00 -0.312 NA ATOM 57 H LIG 1 -8.370 -4.501 2.483 0.00 0.00 +0.122 HD ATOM 58 C LIG 1 -8.923 -4.705 0.548 0.00 0.00 +0.116 C ATOM 59 C LIG 1 -8.115 -3.516 0.093 0.00 0.00 -0.027 A ATOM 60 C LIG 1 -8.731 -2.432 -0.556 0.00 0.00 +0.005 A ATOM 61 C LIG 1 -7.977 -1.337 -0.984 0.00 0.00 +0.004 A ATOM 62 C LIG 1 -6.601 -1.325 -0.788 0.00 0.00 +0.047 A ENDBRANCH 51 52 ENDBRANCH 6 51 TORSDOF 16