REMARK Name = BDB003040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.904 -0.335 0.290 0.00 0.00 -0.284 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.234 -0.773 -0.265 0.00 0.00 +0.130 C BRANCH 2 4 ATOM 3 N LIG 1 -4.272 0.685 -0.849 0.00 0.00 -0.226 N ATOM 4 C LIG 1 -3.387 0.154 0.056 0.00 0.00 +0.169 A ATOM 5 N LIG 1 -3.739 0.601 1.249 0.00 0.00 -0.112 NA ATOM 6 N LIG 1 -4.842 1.390 1.071 0.00 0.00 -0.023 NA ATOM 7 N LIG 1 -5.182 1.440 -0.205 0.00 0.00 -0.044 NA BRANCH 3 8 ATOM 8 C LIG 1 -4.393 0.529 -2.281 0.00 0.00 +0.175 C BRANCH 8 9 ATOM 9 C LIG 1 -3.813 1.719 -3.033 0.00 0.00 +0.183 C BRANCH 9 11 ATOM 10 C LIG 1 -1.768 2.699 -3.688 0.00 0.00 +0.194 C ATOM 11 O LIG 1 -2.402 1.538 -3.158 0.00 0.00 -0.381 OA ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 3 8 ENDBRANCH 2 4 BRANCH 2 12 ATOM 12 C LIG 1 -2.614 -2.274 -0.008 0.00 0.00 +0.008 C ATOM 13 C LIG 1 -3.449 -2.846 -1.167 0.00 0.00 +0.009 C ATOM 14 C LIG 1 -3.366 -2.568 1.297 0.00 0.00 +0.009 C ENDBRANCH 2 12 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -0.596 1.048 -0.165 0.00 0.00 +0.126 C BRANCH 15 16 ATOM 16 C LIG 1 0.857 1.467 -0.224 0.00 0.00 +0.031 A ATOM 17 C LIG 1 1.064 2.895 -0.637 0.00 0.00 +0.254 A ATOM 18 O LIG 1 0.122 3.630 -0.925 0.00 0.00 -0.268 OA ATOM 19 N LIG 1 2.352 3.357 -0.694 0.00 0.00 -0.322 N ATOM 20 H LIG 1 2.462 4.324 -0.967 0.00 0.00 +0.169 HD ATOM 21 C LIG 1 3.472 2.569 -0.415 0.00 0.00 +0.049 A ATOM 22 C LIG 1 3.291 1.233 -0.053 0.00 0.00 +0.002 A ATOM 23 C LIG 1 4.408 0.442 0.225 0.00 0.00 +0.055 A ATOM 24 C LIG 1 5.698 0.978 0.142 0.00 0.00 +0.121 A ATOM 25 C LIG 1 5.865 2.316 -0.222 0.00 0.00 +0.047 A ATOM 26 C LIG 1 4.751 3.115 -0.501 0.00 0.00 +0.030 A ATOM 27 C LIG 1 1.932 0.700 0.031 0.00 0.00 +0.020 A BRANCH 24 28 ATOM 28 O LIG 1 6.700 0.095 0.438 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 8.032 0.592 0.393 0.00 0.00 +0.277 C ENDBRANCH 24 28 ENDBRANCH 15 16 ENDBRANCH 1 15 BRANCH 1 30 ATOM 30 C LIG 1 -0.756 -0.437 1.756 0.00 0.00 +0.120 C BRANCH 30 31 ATOM 31 C LIG 1 -0.172 -1.745 2.268 0.00 0.00 -0.033 A ATOM 32 C LIG 1 0.590 -2.613 1.471 0.00 0.00 +0.005 A ATOM 33 C LIG 1 1.142 -3.780 2.005 0.00 0.00 +0.000 A ATOM 34 C LIG 1 0.951 -4.091 3.349 0.00 0.00 +0.000 A ATOM 35 C LIG 1 0.212 -3.235 4.160 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -0.339 -2.069 3.626 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 11