REMARK Name = BDB059846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.287 0.870 0.359 0.00 0.00 -0.184 N ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 1.945 0.487 0.048 0.00 0.00 -0.018 A ATOM 3 C LIG 1 1.145 0.328 -1.121 0.00 0.00 -0.011 A ATOM 4 C LIG 1 -0.264 0.488 -1.022 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -1.053 0.344 -2.188 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.490 0.039 -3.425 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.879 -0.134 -3.526 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -0.843 0.779 0.239 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -0.043 0.931 1.374 0.00 0.00 +0.026 A ATOM 10 C LIG 1 1.682 0.008 -2.393 0.00 0.00 +0.009 A ATOM 11 C LIG 1 1.334 0.787 1.278 0.00 0.00 +0.008 A BRANCH 2 12 ATOM 12 C LIG 1 3.452 0.348 0.043 0.00 0.00 +0.207 C BRANCH 12 13 ATOM 13 S LIG 1 3.904 -1.355 0.380 0.00 0.00 +0.001 S ATOM 14 O LIG 1 3.536 -2.197 -0.743 0.00 0.00 -0.169 OA ATOM 15 O LIG 1 3.519 -1.702 1.736 0.00 0.00 -0.169 OA BRANCH 13 19 ATOM 16 C LIG 1 8.476 -1.129 0.372 0.00 0.00 +0.120 A ATOM 17 C LIG 1 7.779 -1.414 -0.807 0.00 0.00 +0.047 A ATOM 18 C LIG 1 6.385 -1.487 -0.814 0.00 0.00 +0.030 A ATOM 19 C LIG 1 5.687 -1.262 0.373 0.00 0.00 +0.089 A ATOM 20 C LIG 1 6.369 -0.995 1.563 0.00 0.00 +0.030 A ATOM 21 C LIG 1 7.766 -0.925 1.558 0.00 0.00 +0.047 A BRANCH 16 23 ATOM 22 C LIG 1 10.596 -0.796 1.398 0.00 0.00 +0.277 C ATOM 23 O LIG 1 9.835 -1.087 0.232 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 13 19 ENDBRANCH 12 13 ENDBRANCH 2 12 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 S LIG 1 -2.817 2.441 0.797 0.00 0.00 +0.076 S ATOM 25 O LIG 1 -2.092 3.428 0.025 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 -2.842 2.510 2.246 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 -4.498 2.499 0.226 0.00 0.00 +0.109 A ATOM 28 C LIG 1 -5.553 2.493 1.139 0.00 0.00 +0.032 A ATOM 29 C LIG 1 -6.865 2.536 0.663 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -7.127 2.598 -0.710 0.00 0.00 +0.120 A ATOM 31 C LIG 1 -6.062 2.627 -1.613 0.00 0.00 +0.047 A ATOM 32 C LIG 1 -4.744 2.585 -1.147 0.00 0.00 +0.032 A BRANCH 30 33 ATOM 33 O LIG 1 -8.456 2.624 -1.034 0.00 0.00 -0.495 OA ATOM 34 C LIG 1 -8.779 2.719 -2.416 0.00 0.00 +0.277 C ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 1 35 ATOM 35 C LIG 1 -3.007 -0.270 1.050 0.00 0.00 +0.236 C BRANCH 35 36 ATOM 36 C LIG 1 -2.196 -1.540 1.306 0.00 0.00 -0.015 A ATOM 37 C LIG 1 -1.798 -1.860 2.616 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -1.018 -2.989 2.868 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -0.625 -3.814 1.817 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -1.016 -3.516 0.514 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -1.799 -2.390 0.259 0.00 0.00 +0.006 A ENDBRANCH 35 36 BRANCH 35 42 ATOM 42 C LIG 1 -4.265 -0.611 0.239 0.00 0.00 +0.332 C ATOM 43 O LIG 1 -4.376 -0.648 -0.978 0.00 0.00 -0.248 OA BRANCH 42 44 ATOM 44 O LIG 1 -5.335 -0.893 1.017 0.00 0.00 -0.479 OA ATOM 45 H LIG 1 -6.056 -1.073 0.375 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 35 42 ENDBRANCH 1 35 TORSDOF 12