REMARK Name = BDB052224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.029 1.834 2.693 0.00 0.00 +0.134 C ATOM 2 N LIG 1 4.268 1.348 1.558 0.00 0.00 -0.277 N ATOM 3 C LIG 1 4.454 1.945 0.205 0.00 0.00 +0.193 C ATOM 4 S LIG 1 5.562 0.797 -0.790 0.00 0.00 -0.053 S ATOM 5 S LIG 1 4.474 -0.970 -0.702 0.00 0.00 -0.055 S ATOM 6 C LIG 1 3.033 -0.389 0.287 0.00 0.00 +0.172 C ATOM 7 N LIG 1 2.395 0.739 -0.369 0.00 0.00 -0.256 N ATOM 8 C LIG 1 1.238 0.363 -1.120 0.00 0.00 +0.174 C ATOM 9 C LIG 1 0.841 -1.085 -0.624 0.00 0.00 +0.049 C ATOM 10 C LIG 1 1.102 -1.888 -1.883 0.00 0.00 -0.016 A ATOM 11 C LIG 1 1.433 -1.029 -2.929 0.00 0.00 +0.032 A ATOM 12 C LIG 1 1.695 -1.512 -4.199 0.00 0.00 +0.023 A ATOM 13 C LIG 1 1.631 -2.888 -4.419 0.00 0.00 +0.002 A ATOM 14 C LIG 1 1.346 -3.760 -3.362 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.096 -3.261 -2.082 0.00 0.00 +0.006 A ATOM 16 N LIG 1 1.635 0.288 -2.515 0.00 0.00 -0.325 N ATOM 17 H LIG 1 1.283 1.007 -3.139 0.00 0.00 +0.148 HD ATOM 18 C LIG 1 1.908 -1.413 0.462 0.00 0.00 +0.063 C ATOM 19 C LIG 1 3.068 1.941 -0.523 0.00 0.00 +0.256 C ATOM 20 O LIG 1 2.639 2.854 -1.225 0.00 0.00 -0.272 OA ATOM 21 C LIG 1 3.621 0.101 1.646 0.00 0.00 +0.252 C ATOM 22 O LIG 1 3.619 -0.586 2.665 0.00 0.00 -0.272 OA ENDROOT BRANCH 9 23 ATOM 23 C LIG 1 -0.661 -1.119 -0.139 0.00 0.00 +0.049 C ATOM 24 C LIG 1 -1.070 -2.376 0.608 0.00 0.00 -0.016 A ATOM 25 C LIG 1 -1.215 -2.079 1.966 0.00 0.00 +0.032 A ATOM 26 C LIG 1 -1.546 -3.057 2.885 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -1.819 -4.343 2.419 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.755 -4.629 1.049 0.00 0.00 +0.000 A ATOM 29 N LIG 1 -0.924 -0.738 2.269 0.00 0.00 -0.325 N ATOM 30 H LIG 1 -1.543 -0.332 2.970 0.00 0.00 +0.148 HD ATOM 31 C LIG 1 -1.387 -3.640 0.133 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -0.951 -0.055 0.989 0.00 0.00 +0.174 C ATOM 33 N LIG 1 -2.277 0.444 0.734 0.00 0.00 -0.256 N ATOM 34 C LIG 1 -2.853 -0.053 -0.507 0.00 0.00 +0.172 C ATOM 35 C LIG 1 -3.408 1.173 -1.295 0.00 0.00 +0.252 C ATOM 36 O LIG 1 -3.314 1.283 -2.515 0.00 0.00 -0.272 OA ATOM 37 N LIG 1 -4.108 2.088 -0.486 0.00 0.00 -0.277 N ATOM 38 C LIG 1 -4.840 3.173 -1.116 0.00 0.00 +0.134 C ATOM 39 C LIG 1 -4.378 1.708 0.930 0.00 0.00 +0.193 C ATOM 40 S LIG 1 -5.451 0.181 0.962 0.00 0.00 -0.053 S ATOM 41 S LIG 1 -4.295 -1.134 -0.143 0.00 0.00 -0.055 S ATOM 42 C LIG 1 -2.996 1.307 1.542 0.00 0.00 +0.256 C ATOM 43 O LIG 1 -2.601 1.659 2.650 0.00 0.00 -0.272 OA ATOM 44 C LIG 1 -1.701 -0.754 -1.235 0.00 0.00 +0.063 C BRANCH 39 45 ATOM 45 C LIG 1 -5.023 2.796 1.820 0.00 0.00 +0.203 C BRANCH 45 46 ATOM 46 O LIG 1 -6.346 3.163 1.410 0.00 0.00 -0.391 OA ATOM 47 H LIG 1 -6.906 2.368 1.490 0.00 0.00 +0.210 HD ENDBRANCH 45 46 ENDBRANCH 39 45 ENDBRANCH 9 23 BRANCH 3 48 ATOM 48 C LIG 1 5.070 3.362 0.154 0.00 0.00 +0.203 C BRANCH 48 49 ATOM 49 O LIG 1 4.347 4.300 0.959 0.00 0.00 -0.391 OA ATOM 50 H LIG 1 4.610 5.192 0.668 0.00 0.00 +0.210 HD ENDBRANCH 48 49 ENDBRANCH 3 48 TORSDOF 5