REMARK Name = BDB047211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.097 -0.244 -0.328 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.521 -0.269 0.019 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.179 -1.714 0.516 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -1.036 -2.172 1.707 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.491 -1.724 1.590 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.806 -1.465 0.185 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.130 -2.529 -0.665 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -2.898 -2.576 -1.866 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.487 -0.023 -1.165 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.829 0.291 -0.907 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.449 0.498 0.407 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.932 0.151 0.389 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.708 1.013 -0.614 0.00 0.00 +0.176 C ATOM 14 C LIG 1 3.825 1.480 -1.779 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.707 0.486 -2.068 0.00 0.00 +0.111 C ATOM 16 O LIG 1 0.125 -0.161 -2.336 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.778 0.241 -1.178 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 6.974 0.167 -0.523 0.00 0.00 +0.124 A ATOM 19 C LIG 1 7.283 0.728 0.710 0.00 0.00 +0.065 A ATOM 20 C LIG 1 8.563 0.543 1.213 0.00 0.00 +0.114 A ATOM 21 N LIG 1 9.532 -0.150 0.579 0.00 0.00 -0.263 NA ATOM 22 C LIG 1 9.205 -0.687 -0.614 0.00 0.00 +0.114 A ATOM 23 C LIG 1 7.955 -0.558 -1.196 0.00 0.00 +0.065 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 24 ATOM 24 C LIG 1 -3.775 -3.720 -0.088 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -5.061 -3.722 0.465 0.00 0.00 +0.070 A ATOM 26 C LIG 1 -5.545 -4.930 0.993 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -4.748 -6.063 0.928 0.00 0.00 +0.111 A ATOM 28 N LIG 1 -3.519 -6.080 0.374 0.00 0.00 -0.262 NA ATOM 29 C LIG 1 -3.065 -4.913 -0.140 0.00 0.00 +0.124 A BRANCH 25 30 ATOM 30 C LIG 1 -5.916 -2.489 0.489 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -5.458 -1.543 1.353 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -7.194 -2.747 0.894 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -6.038 -1.889 -0.722 0.00 0.00 -0.166 F ENDBRANCH 25 30 ENDBRANCH 7 24 BRANCH 1 34 ATOM 34 C LIG 1 -2.530 0.256 -1.726 0.00 0.00 +0.027 C BRANCH 34 36 ATOM 35 C LIG 1 -4.617 1.527 -0.934 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -4.031 0.521 -1.912 0.00 0.00 -0.001 C ENDBRANCH 34 36 ENDBRANCH 1 34 BRANCH 2 37 ATOM 37 O LIG 1 -0.304 0.557 1.188 0.00 0.00 -0.475 OA BRANCH 37 38 ATOM 38 C LIG 1 -0.512 1.906 1.171 0.00 0.00 +0.122 A ATOM 39 C LIG 1 -0.544 2.729 0.049 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -0.760 4.106 0.190 0.00 0.00 +0.016 A ATOM 41 C LIG 1 -0.941 4.680 1.456 0.00 0.00 +0.055 A ATOM 42 C LIG 1 -0.885 3.848 2.582 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -0.668 2.476 2.436 0.00 0.00 +0.046 A BRANCH 41 44 ATOM 44 C LIG 1 -1.160 6.165 1.617 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -2.166 6.457 2.488 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -1.479 6.796 0.453 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -0.054 6.799 2.097 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 10