REMARK Name = BDB012739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 P LIG 1 -2.071 0.681 1.052 0.00 0.00 +0.364 P ATOM 2 O LIG 1 -2.771 0.291 2.321 0.00 0.00 -0.256 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.653 -0.349 0.615 0.00 0.00 +0.287 C BRANCH 3 4 ATOM 4 O LIG 1 0.445 0.015 1.462 0.00 0.00 -0.363 OA BRANCH 4 5 ATOM 5 C LIG 1 1.565 -0.879 1.374 0.00 0.00 +0.136 C ATOM 6 C LIG 1 2.365 -0.586 0.106 0.00 0.00 +0.040 C BRANCH 5 7 ATOM 7 C LIG 1 2.404 -0.667 2.644 0.00 0.00 +0.156 C BRANCH 7 8 ATOM 8 N LIG 1 3.428 -1.666 2.836 0.00 0.00 -0.312 N ATOM 9 C LIG 1 4.752 -1.553 2.526 0.00 0.00 +0.169 A ATOM 10 C LIG 1 5.305 -2.760 2.888 0.00 0.00 +0.172 A ATOM 11 C LIG 1 6.721 -2.948 2.658 0.00 0.00 +0.280 A ATOM 12 N LIG 1 7.316 -1.820 2.110 0.00 0.00 -0.293 N ATOM 13 H LIG 1 8.293 -1.916 1.893 0.00 0.00 +0.172 HD ATOM 14 C LIG 1 6.644 -0.660 1.781 0.00 0.00 +0.195 A ATOM 15 O LIG 1 7.360 -3.968 2.897 0.00 0.00 -0.265 OA ATOM 16 N LIG 1 4.363 -3.605 3.419 0.00 0.00 -0.229 NA ATOM 17 N LIG 1 5.364 -0.481 1.969 0.00 0.00 -0.196 NA ATOM 18 C LIG 1 3.244 -2.909 3.387 0.00 0.00 +0.201 A BRANCH 14 19 ATOM 19 N LIG 1 7.393 0.334 1.241 0.00 0.00 -0.329 N ATOM 20 H LIG 1 8.330 0.437 1.608 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 6.889 1.216 1.225 0.00 0.00 +0.145 HD ENDBRANCH 14 19 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 O LIG 1 -1.566 2.213 1.049 0.00 0.00 -0.268 OA BRANCH 22 23 ATOM 23 C LIG 1 -0.790 2.670 -0.035 0.00 0.00 +0.410 C BRANCH 23 24 ATOM 24 O LIG 1 -0.875 4.088 -0.152 0.00 0.00 -0.406 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.804 4.525 -1.032 0.00 0.00 +0.512 C ATOM 26 O LIG 1 -2.513 3.825 -1.738 0.00 0.00 -0.203 OA BRANCH 25 27 ATOM 27 O LIG 1 -1.796 5.881 -1.011 0.00 0.00 -0.431 OA BRANCH 27 28 ATOM 28 C LIG 1 -2.725 6.533 -1.893 0.00 0.00 +0.174 C ATOM 29 C LIG 1 -3.016 7.908 -1.305 0.00 0.00 +0.052 C ATOM 30 C LIG 1 -2.108 6.659 -3.281 0.00 0.00 +0.052 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 1 31 ATOM 31 O LIG 1 -3.036 0.636 -0.239 0.00 0.00 -0.268 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.857 -0.508 -0.382 0.00 0.00 +0.410 C BRANCH 32 33 ATOM 33 O LIG 1 -3.067 -1.625 -0.767 0.00 0.00 -0.406 OA BRANCH 33 34 ATOM 34 C LIG 1 -3.808 -2.737 -0.994 0.00 0.00 +0.512 C ATOM 35 O LIG 1 -5.022 -2.818 -0.902 0.00 0.00 -0.203 OA BRANCH 34 36 ATOM 36 O LIG 1 -2.960 -3.738 -1.336 0.00 0.00 -0.431 OA BRANCH 36 38 ATOM 37 C LIG 1 -2.510 -6.079 -1.375 0.00 0.00 +0.052 C ATOM 38 C LIG 1 -3.569 -5.011 -1.616 0.00 0.00 +0.174 C ATOM 39 C LIG 1 -4.046 -5.042 -3.064 0.00 0.00 +0.052 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 18