REMARK Name = BDB046161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.555 0.789 -0.429 0.00 0.00 +0.040 A ATOM 2 C LIG 1 -3.945 0.613 -0.466 0.00 0.00 +0.174 A ATOM 3 C LIG 1 -4.628 -0.468 0.060 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -6.000 -0.193 -0.226 0.00 0.00 +0.121 A ATOM 5 N LIG 1 -6.122 0.987 -0.858 0.00 0.00 -0.077 NA ATOM 6 C LIG 1 -3.888 -1.473 0.702 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -2.491 -1.345 0.769 0.00 0.00 +0.047 A ATOM 8 O LIG 1 -4.841 1.477 -1.013 0.00 0.00 -0.354 OA ATOM 9 C LIG 1 -1.830 -0.240 0.218 0.00 0.00 +0.127 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -7.177 -1.000 0.088 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -7.162 -2.392 -0.078 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -8.292 -3.154 0.231 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -9.447 -2.532 0.704 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -9.477 -1.148 0.863 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -8.348 -0.385 0.553 0.00 0.00 +0.010 A ENDBRANCH 4 10 BRANCH 1 16 ATOM 16 C LIG 1 -1.880 2.001 -1.020 0.00 0.00 +0.042 C BRANCH 16 18 ATOM 17 C LIG 1 -2.664 3.731 0.685 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -1.475 3.051 0.020 0.00 0.00 +0.001 C ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 9 19 ATOM 19 O LIG 1 -0.472 -0.053 0.243 0.00 0.00 -0.492 OA BRANCH 19 20 ATOM 20 C LIG 1 0.373 -1.013 0.874 0.00 0.00 +0.229 C BRANCH 20 21 ATOM 21 C LIG 1 0.735 -2.159 -0.071 0.00 0.00 +0.044 C BRANCH 21 22 ATOM 22 C LIG 1 1.226 -1.713 -1.455 0.00 0.00 +0.044 C BRANCH 22 23 ATOM 23 C LIG 1 2.416 -0.754 -1.426 0.00 0.00 +0.229 C BRANCH 23 24 ATOM 24 O LIG 1 3.470 -1.355 -0.676 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 4.617 -0.628 -0.520 0.00 0.00 +0.121 A ATOM 26 C LIG 1 4.862 0.642 -1.038 0.00 0.00 +0.046 A ATOM 27 C LIG 1 6.088 1.276 -0.796 0.00 0.00 +0.011 A ATOM 28 C LIG 1 7.089 0.646 -0.047 0.00 0.00 -0.025 A ATOM 29 C LIG 1 6.830 -0.622 0.482 0.00 0.00 +0.011 A ATOM 30 C LIG 1 5.606 -1.254 0.241 0.00 0.00 +0.046 A BRANCH 28 31 ATOM 31 C LIG 1 8.347 1.364 0.202 0.00 0.00 +0.015 C ATOM 32 C LIG 1 9.548 0.768 0.266 0.00 0.00 +0.092 C BRANCH 32 33 ATOM 33 C LIG 1 10.804 1.491 0.504 0.00 0.00 +0.330 C ATOM 34 O LIG 1 11.898 0.961 0.571 0.00 0.00 -0.246 OA BRANCH 33 35 ATOM 35 O LIG 1 10.654 2.817 0.646 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 11.567 3.139 0.795 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 9 19 TORSDOF 13