REMARK Name = BDB013327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.013 0.619 1.263 0.00 0.00 -0.290 N ATOM 2 C LIG 1 0.315 0.536 -0.185 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.329 -0.598 -0.495 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.565 -0.422 0.393 0.00 0.00 +0.026 C ATOM 5 C LIG 1 2.194 -0.493 1.886 0.00 0.00 +0.055 C ATOM 6 C LIG 1 3.405 -0.002 2.707 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.976 0.381 2.244 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.804 0.727 3.416 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.721 1.896 -0.772 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.286 2.238 -2.067 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.643 3.457 -2.648 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.433 4.355 -1.938 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.872 5.858 -2.651 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.866 4.045 -0.653 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.511 2.824 -0.072 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 1.621 -0.789 -1.978 0.00 0.00 -0.041 A ATOM 17 C LIG 1 2.738 -0.226 -2.614 0.00 0.00 +0.024 A ATOM 18 C LIG 1 2.942 -0.412 -3.982 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 4.315 0.294 -4.743 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 2.043 -1.160 -4.738 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.928 -1.723 -4.123 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.718 -1.537 -2.755 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.341 1.056 1.711 0.00 0.00 +0.077 C BRANCH 23 25 ATOM 24 C LIG 1 -3.358 2.619 1.369 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -2.062 2.063 0.791 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -2.183 -0.156 2.200 0.00 0.00 +0.025 C BRANCH 26 27 ATOM 27 C LIG 1 -2.273 -1.416 1.319 0.00 0.00 +0.036 C BRANCH 27 28 ATOM 28 C LIG 1 -3.368 -1.483 0.237 0.00 0.00 +0.061 C ATOM 29 C LIG 1 -4.775 -1.302 0.810 0.00 0.00 +0.041 C ATOM 30 C LIG 1 -3.280 -2.836 -0.483 0.00 0.00 +0.041 C BRANCH 28 31 ATOM 31 O LIG 1 -3.127 -0.476 -0.739 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 -3.869 -0.484 -1.370 0.00 0.00 +0.210 HD ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 1.798 -1.919 2.345 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 2.776 -2.988 1.954 0.00 0.00 +0.306 C ATOM 35 O LIG 1 3.865 -3.199 2.459 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 2.345 -3.727 0.914 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 3.074 -4.367 0.759 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 11