REMARK Name = BDB034087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.914 -2.006 0.810 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.009 -1.820 -0.218 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.010 -0.868 -0.581 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.680 -2.747 1.767 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.180 -1.113 0.753 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 3.848 -2.807 1.496 0.00 0.00 +0.213 C ATOM 7 N LIG 1 3.158 -1.630 1.721 0.00 0.00 -0.304 N ATOM 8 H LIG 1 2.973 -1.410 2.691 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 3.784 -3.450 0.456 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 5.484 -4.486 2.424 0.00 0.00 +0.013 C ATOM 11 C LIG 1 4.685 -3.223 2.691 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 2.740 -0.875 -0.659 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 3.823 0.168 -0.664 0.00 0.00 +0.082 A ATOM 14 S LIG 1 3.416 1.840 -0.674 0.00 0.00 -0.072 S ATOM 15 C LIG 1 5.087 2.251 -0.675 0.00 0.00 +0.039 A ATOM 16 C LIG 1 5.841 1.078 -0.681 0.00 0.00 +0.078 A ATOM 17 C LIG 1 7.245 1.178 -0.688 0.00 0.00 +0.029 A ATOM 18 C LIG 1 7.855 2.438 -0.687 0.00 0.00 +0.006 A ATOM 19 C LIG 1 7.093 3.612 -0.679 0.00 0.00 -0.044 A ATOM 20 C LIG 1 5.689 3.522 -0.674 0.00 0.00 +0.021 A ATOM 21 N LIG 1 5.111 -0.098 -0.679 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 7.750 4.984 -0.678 0.00 0.00 +0.013 C ATOM 23 C LIG 1 8.625 5.191 0.562 0.00 0.00 +0.012 C ATOM 24 C LIG 1 8.555 5.220 -1.959 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -1.341 -2.397 -0.197 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -1.360 -3.953 -0.081 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -2.768 -4.524 -0.365 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -2.799 -6.051 -0.311 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -1.778 -6.671 -1.255 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -0.381 -6.130 -0.985 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -0.345 -4.605 -1.048 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -2.204 -1.674 0.875 0.00 0.00 +0.126 C BRANCH 32 33 ATOM 33 N LIG 1 -2.737 -0.383 0.430 0.00 0.00 -0.313 N ATOM 34 H LIG 1 -3.733 -0.248 0.548 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -1.965 0.715 0.127 0.00 0.00 +0.216 C ATOM 36 O LIG 1 -0.737 0.688 0.069 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 -2.735 1.995 -0.170 0.00 0.00 +0.077 C ATOM 38 C LIG 1 -3.638 1.839 -1.399 0.00 0.00 +0.028 C ATOM 39 C LIG 1 -4.487 3.093 -1.612 0.00 0.00 +0.085 C ATOM 40 N LIG 1 -5.293 3.456 -0.434 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 -4.385 3.695 0.705 0.00 0.00 +0.085 C ATOM 42 C LIG 1 -3.517 2.483 1.054 0.00 0.00 +0.028 C BRANCH 40 43 ATOM 43 C LIG 1 -6.410 2.522 -0.130 0.00 0.00 +0.061 C ATOM 44 C LIG 1 -7.365 2.290 -1.314 0.00 0.00 +0.047 C ATOM 45 C LIG 1 -8.465 1.291 -0.948 0.00 0.00 +0.161 C ATOM 46 O LIG 1 -8.676 1.181 0.457 0.00 0.00 -0.380 OA ATOM 47 C LIG 1 -8.662 2.455 1.087 0.00 0.00 +0.161 C ATOM 48 C LIG 1 -7.249 3.028 1.068 0.00 0.00 +0.047 C ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 12