REMARK Name = BDB064909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.753 0.251 -1.896 0.00 0.00 +0.201 C ATOM 2 N LIG 1 -1.421 -0.113 -1.464 0.00 0.00 -0.264 N ATOM 3 C LIG 1 -0.417 0.837 -1.542 0.00 0.00 +0.256 C ATOM 4 O LIG 1 -0.657 1.998 -1.888 0.00 0.00 -0.272 OA ATOM 5 C LIG 1 -1.230 -1.565 -1.488 0.00 0.00 +0.161 C ATOM 6 C LIG 1 -0.846 -2.187 -0.157 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -2.597 -2.066 -1.949 0.00 0.00 +0.237 C ATOM 8 O LIG 1 -2.881 -3.233 -2.177 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.449 -0.987 -2.088 0.00 0.00 -0.280 N ATOM 10 C LIG 1 -4.716 -1.062 -2.775 0.00 0.00 +0.134 C ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -3.836 0.897 0.365 0.00 0.00 +0.169 A ATOM 12 C LIG 1 -3.462 1.215 -0.957 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -3.722 2.519 -1.424 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.307 3.473 -0.583 0.00 0.00 +0.130 A ATOM 15 C LIG 1 -4.629 3.162 0.743 0.00 0.00 +0.082 A ATOM 16 C LIG 1 -4.375 1.879 1.230 0.00 0.00 +0.164 A BRANCH 14 17 ATOM 17 N LIG 1 -4.574 4.822 -1.094 0.00 0.00 +0.057 N ATOM 18 O LIG 1 -4.547 4.987 -2.322 0.00 0.00 -0.126 OA ATOM 19 O LIG 1 -4.828 5.710 -0.268 0.00 0.00 -0.126 OA ENDBRANCH 14 17 BRANCH 16 20 ATOM 20 O LIG 1 -4.607 1.494 2.525 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -4.895 2.510 3.478 0.00 0.00 +0.277 C ENDBRANCH 16 20 BRANCH 11 22 ATOM 22 O LIG 1 -3.580 -0.372 0.828 0.00 0.00 -0.488 OA BRANCH 22 24 ATOM 23 C LIG 1 -4.418 -2.548 1.372 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -4.788 -1.107 1.068 0.00 0.00 +0.226 C ENDBRANCH 22 24 ENDBRANCH 11 22 ENDBRANCH 1 12 BRANCH 3 25 ATOM 25 C LIG 1 1.001 0.440 -1.142 0.00 0.00 +0.326 C BRANCH 25 26 ATOM 26 O LIG 1 1.524 -0.519 -2.053 0.00 0.00 -0.467 OA BRANCH 26 27 ATOM 27 C LIG 1 2.794 -0.936 -1.721 0.00 0.00 +0.216 A ATOM 28 N LIG 1 3.355 -0.516 -0.571 0.00 0.00 -0.212 NA ATOM 29 C LIG 1 4.597 -0.933 -0.254 0.00 0.00 +0.083 A ATOM 30 C LIG 1 5.326 -1.809 -1.088 0.00 0.00 +0.015 A ATOM 31 C LIG 1 6.626 -2.201 -0.692 0.00 0.00 +0.031 A ATOM 32 C LIG 1 7.195 -1.729 0.493 0.00 0.00 +0.062 A ATOM 33 C LIG 1 6.481 -0.859 1.309 0.00 0.00 +0.127 A ATOM 34 BR LIG 1 7.697 -3.387 -1.731 0.00 0.00 -0.049 Br ATOM 35 C LIG 1 4.691 -2.235 -2.278 0.00 0.00 +0.016 A ATOM 36 C LIG 1 5.176 -0.478 0.941 0.00 0.00 +0.031 A ATOM 37 C LIG 1 3.413 -1.795 -2.599 0.00 0.00 +0.068 A BRANCH 33 38 ATOM 38 O LIG 1 6.954 -0.334 2.483 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 8.329 -0.532 2.788 0.00 0.00 +0.277 C ENDBRANCH 33 38 BRANCH 36 40 ATOM 40 C LIG 1 4.385 0.491 1.804 0.00 0.00 +0.161 C BRANCH 40 41 ATOM 41 C LIG 1 4.406 1.896 1.258 0.00 0.00 +0.309 C ATOM 42 O LIG 1 5.197 2.385 0.467 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 3.424 2.661 1.785 0.00 0.00 -0.480 OA ATOM 44 H LIG 1 3.556 3.531 1.353 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 12