REMARK Name = BDB008181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.777 1.030 -0.390 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.496 1.601 0.417 0.00 0.00 +0.237 C ATOM 3 N LIG 1 0.681 0.918 -0.468 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.056 0.041 -0.823 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.057 2.515 1.122 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 2.989 1.053 0.478 0.00 0.00 +0.111 C ATOM 7 C LIG 1 3.695 0.734 -0.882 0.00 0.00 +0.035 C ATOM 8 C LIG 1 4.975 1.377 -0.324 0.00 0.00 +0.005 C ATOM 9 C LIG 1 4.088 2.155 0.663 0.00 0.00 +0.035 C BRANCH 6 12 ATOM 10 C LIG 1 2.600 -2.149 2.577 0.00 0.00 +0.109 C ATOM 11 C LIG 1 2.438 -1.227 1.399 0.00 0.00 +0.211 C ATOM 12 N LIG 1 3.143 -0.048 1.493 0.00 0.00 -0.302 N ATOM 13 H LIG 1 3.562 0.176 2.389 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 1.717 -1.502 0.443 0.00 0.00 -0.276 OA ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 C LIG 1 -1.472 -0.200 -1.032 0.00 0.00 +0.234 C ATOM 16 N LIG 1 -0.758 -1.387 -0.934 0.00 0.00 -0.300 N ATOM 17 H LIG 1 -0.078 -1.413 -0.172 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -2.613 -0.150 -1.489 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 -1.404 -2.685 -1.191 0.00 0.00 +0.110 C ATOM 20 C LIG 1 -2.120 -2.728 -2.562 0.00 0.00 +0.035 C ATOM 21 C LIG 1 -1.748 -4.069 -3.182 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.316 -4.262 -2.729 0.00 0.00 +0.003 C ATOM 23 C LIG 1 -0.336 -3.806 -1.276 0.00 0.00 +0.035 C BRANCH 19 24 ATOM 24 C LIG 1 -2.322 -2.978 0.034 0.00 0.00 +0.234 C ATOM 25 O LIG 1 -2.156 -2.457 1.138 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 -3.267 -3.958 -0.094 0.00 0.00 -0.328 N ATOM 27 H LIG 1 -3.673 -4.170 -0.995 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -3.885 -4.050 0.703 0.00 0.00 +0.145 HD ENDBRANCH 19 24 ENDBRANCH 16 19 ENDBRANCH 1 15 BRANCH 1 29 ATOM 29 C LIG 1 -1.267 2.340 -1.038 0.00 0.00 +0.033 C BRANCH 29 30 ATOM 30 C LIG 1 -2.543 2.892 -0.384 0.00 0.00 +0.023 C BRANCH 30 31 ATOM 31 C LIG 1 -2.287 3.919 0.725 0.00 0.00 +0.115 C BRANCH 31 32 ATOM 32 N LIG 1 -1.499 3.348 1.805 0.00 0.00 -0.356 N ATOM 33 H LIG 1 -0.564 3.087 1.477 0.00 0.00 +0.162 HD BRANCH 32 34 ATOM 34 C LIG 1 -1.437 3.886 3.042 0.00 0.00 +0.188 C ATOM 35 N LIG 1 -0.364 3.920 3.748 0.00 0.00 -0.269 NA ATOM 36 H LIG 1 0.392 3.504 3.191 0.00 0.00 +0.190 HD BRANCH 34 37 ATOM 37 N LIG 1 -2.589 4.358 3.549 0.00 0.00 -0.370 N ATOM 38 H LIG 1 -2.465 4.548 4.538 0.00 0.00 +0.159 HD ATOM 39 H LIG 1 -3.355 3.715 3.400 0.00 0.00 +0.159 HD ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 12