REMARK Name = BDB011879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.343 1.073 1.033 0.00 0.00 +0.180 C ATOM 2 C LIG 1 -2.031 0.027 0.135 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -3.439 -0.288 0.674 0.00 0.00 +0.031 C ATOM 4 N LIG 1 -1.266 -1.228 -0.046 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -1.542 -2.006 -1.177 0.00 0.00 +0.241 C ATOM 6 O LIG 1 -2.410 -1.675 -1.990 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -0.525 -1.680 1.081 0.00 0.00 +0.059 A ATOM 8 C LIG 1 0.604 -0.956 1.536 0.00 0.00 +0.058 A ATOM 9 C LIG 1 1.318 -1.447 2.638 0.00 0.00 +0.026 A ATOM 10 C LIG 1 0.914 -2.617 3.288 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -0.210 -3.318 2.848 0.00 0.00 +0.054 A ATOM 12 N LIG 1 1.025 0.245 0.883 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -0.928 -2.849 1.745 0.00 0.00 +0.044 A ATOM 14 C LIG 1 0.116 1.263 0.570 0.00 0.00 +0.242 C ATOM 15 O LIG 1 0.451 2.300 -0.014 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -1.931 3.276 2.006 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -2.012 2.374 0.960 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -2.093 2.817 0.044 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -1.529 2.966 3.127 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -2.317 4.721 1.602 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -2.597 5.604 2.816 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -4.702 4.289 1.105 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -3.407 4.728 0.585 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -3.511 5.680 0.225 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 11 25 ATOM 25 C LIG 1 -0.634 -4.497 3.544 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -0.956 -5.441 4.133 0.00 0.00 -0.191 NA ENDBRANCH 11 25 BRANCH 5 27 ATOM 27 C LIG 1 -0.681 -3.198 -1.472 0.00 0.00 +0.261 C BRANCH 27 28 ATOM 28 S LIG 1 -1.670 -4.653 -1.649 0.00 0.00 -0.025 S ATOM 29 O LIG 1 -0.749 -5.734 -1.954 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -2.539 -4.755 -0.495 0.00 0.00 -0.174 OA ATOM 31 C LIG 1 -2.676 -4.397 -3.095 0.00 0.00 +0.194 C ENDBRANCH 27 28 ENDBRANCH 5 27 BRANCH 12 32 ATOM 32 C LIG 1 2.462 0.496 0.651 0.00 0.00 +0.150 C BRANCH 32 33 ATOM 33 C LIG 1 2.916 0.218 -0.785 0.00 0.00 -0.016 A ATOM 34 C LIG 1 3.097 1.286 -1.734 0.00 0.00 +0.005 A ATOM 35 C LIG 1 3.406 0.931 -3.070 0.00 0.00 +0.071 A ATOM 36 C LIG 1 3.584 1.922 -4.031 0.00 0.00 +0.028 A ATOM 37 C LIG 1 3.483 3.279 -3.723 0.00 0.00 +0.002 A ATOM 38 C LIG 1 3.198 3.658 -2.421 0.00 0.00 +0.001 A ATOM 39 N LIG 1 3.546 -0.336 -3.474 0.00 0.00 -0.255 NA ATOM 40 C LIG 1 3.438 -1.308 -2.547 0.00 0.00 +0.115 A ATOM 41 C LIG 1 3.010 2.677 -1.445 0.00 0.00 +0.010 A ATOM 42 C LIG 1 3.165 -1.122 -1.189 0.00 0.00 -0.021 A BRANCH 42 43 ATOM 43 C LIG 1 3.154 -2.327 -0.267 0.00 0.00 +0.021 C ATOM 44 C LIG 1 4.204 -2.493 0.812 0.00 0.00 +0.009 C ATOM 45 C LIG 1 4.234 -3.392 -0.388 0.00 0.00 +0.009 C ENDBRANCH 42 43 ENDBRANCH 32 33 ENDBRANCH 12 32 TORSDOF 9