REMARK Name = BDB036591 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.460 2.073 1.451 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.868 1.490 0.218 0.00 0.00 +0.078 A ATOM 3 C LIG 1 3.296 0.282 -0.205 0.00 0.00 +0.076 A ATOM 4 C LIG 1 2.345 -0.293 0.634 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.932 0.243 1.837 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.965 -0.685 2.309 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.812 -1.701 1.455 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.675 -1.452 0.404 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 2.494 1.460 2.267 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.840 3.821 3.039 0.00 0.00 +0.277 C ATOM 11 O LIG 1 4.076 3.272 1.748 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.866 2.167 -0.533 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.994 3.109 -0.158 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.723 1.677 -1.459 0.00 0.00 +0.119 A ATOM 15 N LIG 1 6.485 2.538 -2.208 0.00 0.00 -0.264 N ATOM 16 H LIG 1 6.480 3.550 -2.178 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 7.303 1.933 -3.086 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 7.069 0.637 -2.876 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.101 0.419 -1.874 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.825 -0.464 -3.674 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.241 -1.743 -2.997 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.143 -1.760 -4.023 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 0.259 -0.540 3.495 0.00 0.00 -0.196 N ATOM 24 H LIG 1 0.279 0.347 3.986 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.065 -1.478 3.917 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -1.672 -0.801 5.048 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.592 -2.840 4.051 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.185 -1.309 2.558 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.486 -0.029 2.076 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.314 0.133 0.958 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -3.911 -0.976 0.344 0.00 0.00 -0.037 A ATOM 32 C LIG 1 -3.646 -2.249 0.868 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -2.778 -2.420 1.956 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.825 -0.830 -0.859 0.00 0.00 +0.022 C ATOM 35 C LIG 1 -4.048 -0.409 -2.123 0.00 0.00 +0.023 C ATOM 36 C LIG 1 -4.902 0.402 -3.105 0.00 0.00 +0.084 C ATOM 37 N LIG 1 -6.279 -0.086 -3.101 0.00 0.00 -0.305 NA ATOM 38 C LIG 1 -7.054 0.467 -4.208 0.00 0.00 +0.104 C ATOM 39 C LIG 1 -6.949 0.156 -1.815 0.00 0.00 +0.084 C ATOM 40 C LIG 1 -5.999 0.125 -0.609 0.00 0.00 +0.023 C ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -1.933 1.090 2.649 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -2.928 1.844 3.348 0.00 0.00 +0.277 C ENDBRANCH 29 41 BRANCH 33 43 ATOM 43 O LIG 1 -2.633 -3.679 2.468 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -1.821 -4.495 1.622 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10