REMARK Name = BDB062057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.539 1.824 -1.453 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.372 0.498 -1.052 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -0.627 0.162 -0.135 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -1.492 1.159 0.352 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -1.322 2.487 -0.053 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -0.300 2.817 -0.945 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -0.836 -1.111 0.331 0.00 0.00 -0.485 OA BRANCH 7 8 ATOM 8 C LIG 1 0.307 -1.968 0.381 0.00 0.00 +0.265 C BRANCH 8 9 ATOM 9 C LIG 1 0.064 -3.193 1.249 0.00 0.00 -0.003 A ATOM 10 C LIG 1 1.133 -4.085 1.558 0.00 0.00 -0.011 A ATOM 11 C LIG 1 0.866 -5.220 2.367 0.00 0.00 -0.018 A ATOM 12 C LIG 1 1.901 -6.111 2.695 0.00 0.00 +0.008 A ATOM 13 C LIG 1 3.201 -5.903 2.238 0.00 0.00 +0.001 A ATOM 14 C LIG 1 3.481 -4.802 1.442 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -0.433 -5.452 2.841 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -1.473 -4.582 2.527 0.00 0.00 +0.001 A ATOM 17 C LIG 1 2.461 -3.909 1.103 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -1.227 -3.464 1.738 0.00 0.00 +0.007 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 19 ATOM 19 N LIG 1 1.575 2.208 -2.361 0.00 0.00 -0.192 N BRANCH 19 20 ATOM 20 S LIG 1 3.029 2.812 -1.731 0.00 0.00 +0.075 S ATOM 21 O LIG 1 3.803 3.328 -2.841 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 2.735 3.652 -0.587 0.00 0.00 -0.150 OA BRANCH 20 26 ATOM 23 C LIG 1 5.254 -0.841 -0.095 0.00 0.00 +0.120 A ATOM 24 C LIG 1 4.223 -0.249 0.642 0.00 0.00 +0.047 A ATOM 25 C LIG 1 3.545 0.867 0.150 0.00 0.00 +0.032 A ATOM 26 C LIG 1 3.884 1.379 -1.104 0.00 0.00 +0.109 A ATOM 27 C LIG 1 4.942 0.822 -1.829 0.00 0.00 +0.032 A ATOM 28 C LIG 1 5.618 -0.296 -1.328 0.00 0.00 +0.047 A BRANCH 23 30 ATOM 29 C LIG 1 6.950 -2.507 -0.151 0.00 0.00 +0.277 C ATOM 30 O LIG 1 5.819 -1.937 0.496 0.00 0.00 -0.495 OA ENDBRANCH 23 30 ENDBRANCH 20 26 ENDBRANCH 19 20 BRANCH 19 31 ATOM 31 C LIG 1 1.548 1.701 -3.747 0.00 0.00 +0.251 C BRANCH 31 32 ATOM 32 C LIG 1 2.543 0.634 -4.116 0.00 0.00 +0.324 C ATOM 33 O LIG 1 3.390 0.700 -4.991 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 2.418 -0.498 -3.394 0.00 0.00 -0.479 OA ATOM 35 H LIG 1 3.110 -1.093 -3.756 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 19 31 ENDBRANCH 1 19 BRANCH 4 36 ATOM 36 N LIG 1 -2.567 0.790 1.234 0.00 0.00 -0.189 N BRANCH 36 37 ATOM 37 S LIG 1 -4.013 0.272 0.496 0.00 0.00 +0.075 S ATOM 38 O LIG 1 -3.716 -0.515 -0.683 0.00 0.00 -0.150 OA ATOM 39 O LIG 1 -4.905 -0.244 1.515 0.00 0.00 -0.150 OA BRANCH 37 40 ATOM 40 C LIG 1 -4.737 1.799 -0.084 0.00 0.00 +0.109 A ATOM 41 C LIG 1 -4.498 2.224 -1.394 0.00 0.00 +0.032 A ATOM 42 C LIG 1 -5.076 3.411 -1.856 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -5.904 4.161 -1.018 0.00 0.00 +0.120 A ATOM 44 C LIG 1 -6.158 3.709 0.282 0.00 0.00 +0.047 A ATOM 45 C LIG 1 -5.587 2.525 0.752 0.00 0.00 +0.032 A BRANCH 43 46 ATOM 46 O LIG 1 -6.525 5.335 -1.343 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 -6.343 5.816 -2.668 0.00 0.00 +0.277 C ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 36 37 BRANCH 36 48 ATOM 48 C LIG 1 -2.657 1.506 2.525 0.00 0.00 +0.251 C BRANCH 48 49 ATOM 49 C LIG 1 -3.337 0.732 3.626 0.00 0.00 +0.324 C ATOM 50 O LIG 1 -4.183 1.182 4.385 0.00 0.00 -0.249 OA BRANCH 49 51 ATOM 51 O LIG 1 -2.889 -0.532 3.761 0.00 0.00 -0.479 OA ATOM 52 H LIG 1 -3.478 -0.933 4.432 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 36 48 ENDBRANCH 4 36 TORSDOF 17