REMARK Name = BDB046223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.998 -1.406 0.567 0.00 0.00 +0.081 C ATOM 2 C LIG 1 0.876 -0.114 1.373 0.00 0.00 +0.018 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.472 -1.821 0.561 0.00 0.00 +0.141 C ATOM 4 O LIG 1 2.904 -2.583 1.430 0.00 0.00 -0.297 OA BRANCH 3 5 ATOM 5 C LIG 1 3.391 -1.204 -0.475 0.00 0.00 +0.108 C BRANCH 5 6 ATOM 6 C LIG 1 4.878 -1.451 -0.197 0.00 0.00 +0.154 C BRANCH 6 7 ATOM 7 O LIG 1 5.582 -0.949 -1.346 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 5.735 -0.002 -1.160 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 5.385 -0.749 1.094 0.00 0.00 +0.187 C BRANCH 9 11 ATOM 10 C LIG 1 4.950 1.365 2.133 0.00 0.00 +0.194 C ATOM 11 O LIG 1 5.137 0.667 0.905 0.00 0.00 -0.374 OA ENDBRANCH 9 11 BRANCH 9 12 ATOM 12 C LIG 1 6.896 -0.987 1.400 0.00 0.00 +0.210 C BRANCH 12 13 ATOM 13 C LIG 1 7.313 -2.474 1.532 0.00 0.00 +0.026 C ATOM 14 C LIG 1 8.804 -2.589 1.880 0.00 0.00 +0.011 C ATOM 15 C LIG 1 6.493 -3.222 2.583 0.00 0.00 +0.011 C ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 O LIG 1 7.696 -0.402 0.342 0.00 0.00 -0.458 OA BRANCH 16 17 ATOM 17 C LIG 1 8.297 0.789 0.590 0.00 0.00 +0.307 C ATOM 18 O LIG 1 8.267 1.410 1.643 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 C LIG 1 9.054 1.250 -0.630 0.00 0.00 +0.121 C BRANCH 19 20 ATOM 20 C LIG 1 10.347 0.470 -0.838 0.00 0.00 +0.023 C BRANCH 20 21 ATOM 21 C LIG 1 11.385 0.738 0.249 0.00 0.00 +0.127 C BRANCH 21 22 ATOM 22 P LIG 1 12.921 -0.130 -0.016 0.00 0.00 +0.328 P ATOM 23 O LIG 1 12.846 -1.614 -0.109 0.00 0.00 -0.259 OA BRANCH 22 24 ATOM 24 O LIG 1 13.604 0.578 -1.280 0.00 0.00 -0.324 OA ATOM 25 H LIG 1 13.365 1.511 -1.422 0.00 0.00 +0.220 HD ENDBRANCH 22 24 BRANCH 22 26 ATOM 26 O LIG 1 13.897 0.378 1.146 0.00 0.00 -0.324 OA ATOM 27 H LIG 1 14.728 -0.137 1.147 0.00 0.00 +0.220 HD ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 9 12 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 3 5 ENDBRANCH 1 3 BRANCH 1 28 ATOM 28 C LIG 1 0.406 -1.304 -0.853 0.00 0.00 +0.124 C BRANCH 28 29 ATOM 29 O LIG 1 0.605 -2.565 -1.493 0.00 0.00 -0.391 OA ATOM 30 H LIG 1 0.437 -2.459 -2.445 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -1.100 -0.975 -0.848 0.00 0.00 +0.032 C BRANCH 31 32 ATOM 32 C LIG 1 -1.686 -0.866 -2.265 0.00 0.00 +0.008 C BRANCH 32 33 ATOM 33 C LIG 1 -3.179 -0.470 -2.336 0.00 0.00 +0.015 C ATOM 34 C LIG 1 -4.058 -1.543 -1.671 0.00 0.00 +0.010 C BRANCH 33 35 ATOM 35 C LIG 1 -3.493 0.928 -1.750 0.00 0.00 +0.127 C ATOM 36 C LIG 1 -2.737 2.121 -2.389 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -2.697 2.085 -3.923 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -3.373 3.464 -1.958 0.00 0.00 +0.011 C ATOM 39 C LIG 1 -4.294 3.294 -0.758 0.00 0.00 +0.065 C ATOM 40 C LIG 1 -5.373 2.218 -1.022 0.00 0.00 +0.171 C ATOM 41 O LIG 1 -5.699 1.670 0.261 0.00 0.00 -0.345 OA ATOM 42 C LIG 1 -6.855 0.820 0.254 0.00 0.00 +0.124 C ATOM 43 C LIG 1 -8.117 1.659 -0.050 0.00 0.00 +0.015 C ATOM 44 C LIG 1 -9.084 0.879 -0.951 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -7.756 3.005 -0.701 0.00 0.00 +0.011 C ATOM 46 C LIG 1 -6.616 2.833 -1.696 0.00 0.00 +0.065 C ATOM 47 O LIG 1 -4.893 1.186 -1.897 0.00 0.00 -0.345 OA BRANCH 42 48 ATOM 48 C LIG 1 -6.863 0.145 1.639 0.00 0.00 +0.032 C BRANCH 48 49 ATOM 49 C LIG 1 -7.877 -0.985 1.846 0.00 0.00 +0.013 C BRANCH 49 50 ATOM 50 C LIG 1 -9.247 -0.581 2.417 0.00 0.00 +0.052 C ATOM 51 C LIG 1 -9.150 0.081 3.793 0.00 0.00 +0.015 C BRANCH 50 52 ATOM 52 C LIG 1 -10.136 -1.822 2.502 0.00 0.00 +0.133 C ATOM 53 O LIG 1 -10.273 -2.464 3.544 0.00 0.00 -0.297 OA ATOM 54 C LIG 1 -10.819 -2.263 1.232 0.00 0.00 +0.086 C ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 42 48 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 26