REMARK Name = BDB060391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.020 1.817 1.553 0.00 0.00 -0.284 OA ENDROOT BRANCH 1 2 ATOM 2 P LIG 1 1.280 2.643 1.056 0.00 0.00 +0.462 P ATOM 3 O LIG 1 2.116 3.038 2.235 0.00 0.00 -0.228 OA BRANCH 2 4 ATOM 4 N LIG 1 2.025 1.691 -0.042 0.00 0.00 -0.199 NA ATOM 5 H LIG 1 1.466 1.519 -0.874 0.00 0.00 +0.135 HD BRANCH 4 6 ATOM 6 C LIG 1 2.616 0.426 0.422 0.00 0.00 +0.171 C ATOM 7 C LIG 1 4.108 0.452 0.120 0.00 0.00 +0.036 C BRANCH 6 8 ATOM 8 C LIG 1 1.910 -0.745 -0.275 0.00 0.00 +0.325 C ATOM 9 O LIG 1 0.861 -0.623 -0.904 0.00 0.00 -0.249 OA BRANCH 8 10 ATOM 10 O LIG 1 2.577 -1.913 -0.078 0.00 0.00 -0.461 OA BRANCH 10 12 ATOM 11 C LIG 1 3.193 -4.020 -1.010 0.00 0.00 +0.052 C ATOM 12 C LIG 1 2.029 -3.087 -0.705 0.00 0.00 +0.170 C ATOM 13 C LIG 1 1.042 -3.747 0.247 0.00 0.00 +0.052 C ENDBRANCH 10 12 ENDBRANCH 8 10 ENDBRANCH 6 8 ENDBRANCH 4 6 ENDBRANCH 2 4 BRANCH 2 14 ATOM 14 O LIG 1 0.620 3.878 0.260 0.00 0.00 -0.413 OA BRANCH 14 15 ATOM 15 C LIG 1 1.339 4.817 -0.423 0.00 0.00 +0.131 A ATOM 16 C LIG 1 0.716 5.384 -1.538 0.00 0.00 +0.046 A ATOM 17 C LIG 1 1.381 6.349 -2.296 0.00 0.00 +0.004 A ATOM 18 C LIG 1 2.663 6.757 -1.932 0.00 0.00 +0.000 A ATOM 19 C LIG 1 3.278 6.200 -0.811 0.00 0.00 +0.004 A ATOM 20 C LIG 1 2.616 5.229 -0.055 0.00 0.00 +0.046 A ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -1.122 1.649 0.680 0.00 0.00 +0.206 C BRANCH 21 22 ATOM 22 C LIG 1 -2.149 0.721 1.321 0.00 0.00 +0.179 C ATOM 23 C LIG 1 -1.569 -0.619 1.760 0.00 0.00 +0.187 C ATOM 24 C LIG 1 -2.847 -1.429 1.911 0.00 0.00 +0.182 C ATOM 25 F LIG 1 -3.493 -0.999 3.046 0.00 0.00 -0.235 F ATOM 26 C LIG 1 -2.628 -2.920 2.069 0.00 0.00 +0.055 C ATOM 27 C LIG 1 -3.668 -0.935 0.700 0.00 0.00 +0.263 C ATOM 28 O LIG 1 -3.193 0.404 0.383 0.00 0.00 -0.345 OA BRANCH 27 29 ATOM 29 N LIG 1 -3.609 -1.770 -0.504 0.00 0.00 -0.271 N ATOM 30 C LIG 1 -4.554 -2.787 -0.611 0.00 0.00 +0.331 A ATOM 31 O LIG 1 -5.408 -3.020 0.240 0.00 0.00 -0.246 OA ATOM 32 N LIG 1 -4.478 -3.558 -1.741 0.00 0.00 -0.275 N ATOM 33 H LIG 1 -5.153 -4.300 -1.832 0.00 0.00 +0.173 HD ATOM 34 C LIG 1 -3.547 -3.443 -2.731 0.00 0.00 +0.254 A ATOM 35 O LIG 1 -3.514 -4.182 -3.708 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 -2.562 -2.368 -2.555 0.00 0.00 +0.088 A ATOM 37 C LIG 1 -2.635 -1.595 -1.469 0.00 0.00 +0.098 A ENDBRANCH 27 29 BRANCH 23 38 ATOM 38 O LIG 1 -0.779 -0.572 2.939 0.00 0.00 -0.386 OA ATOM 39 H LIG 1 -0.344 0.303 2.974 0.00 0.00 +0.210 HD ENDBRANCH 23 38 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 12