REMARK Name = BDB011418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.850 0.349 -0.617 0.00 0.00 -0.336 N ATOM 2 C LIG 1 -0.447 0.774 -0.592 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.808 0.193 -0.757 0.00 0.00 +0.159 C ATOM 4 N LIG 1 -2.626 1.450 -0.695 0.00 0.00 -0.254 N ATOM 5 C LIG 1 -1.836 2.599 -0.436 0.00 0.00 +0.253 C ATOM 6 O LIG 1 -2.154 3.768 -0.306 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.480 2.124 -0.398 0.00 0.00 +0.061 A ATOM 8 C LIG 1 0.825 2.584 -0.246 0.00 0.00 +0.041 A ATOM 9 C LIG 1 1.656 1.473 -0.372 0.00 0.00 +0.057 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -4.037 1.468 -0.919 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.701 0.351 -1.455 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.085 0.364 -1.668 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.846 -1.033 -2.330 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.828 1.493 -1.353 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -8.154 1.525 -1.550 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -6.199 2.612 -0.829 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.815 2.597 -0.616 0.00 0.00 +0.026 A ENDBRANCH 4 10 BRANCH 3 18 ATOM 18 C LIG 1 -2.177 -0.790 0.344 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.166 -0.416 1.700 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.512 -1.330 2.699 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.875 -2.628 2.353 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.299 -3.755 3.582 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.896 -3.020 1.017 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.549 -2.107 0.018 0.00 0.00 +0.007 A ENDBRANCH 3 18 BRANCH 9 25 ATOM 25 C LIG 1 3.117 1.457 -0.309 0.00 0.00 +0.078 A ATOM 26 C LIG 1 3.855 0.971 0.757 0.00 0.00 +0.228 A ATOM 27 N LIG 1 5.204 0.943 0.790 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 5.834 1.465 -0.263 0.00 0.00 +0.216 A ATOM 29 N LIG 1 5.232 1.963 -1.345 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 3.882 1.959 -1.339 0.00 0.00 +0.129 A BRANCH 28 31 ATOM 31 N LIG 1 7.211 1.450 -0.256 0.00 0.00 -0.327 N ATOM 32 H LIG 1 7.559 0.720 0.348 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 7.566 1.490 -1.200 0.00 0.00 +0.145 HD ENDBRANCH 28 31 BRANCH 26 34 ATOM 34 O LIG 1 3.157 0.451 1.833 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 3.974 0.209 2.974 0.00 0.00 +0.279 C ENDBRANCH 26 34 ENDBRANCH 9 25 BRANCH 1 36 ATOM 36 C LIG 1 1.357 -0.993 -0.913 0.00 0.00 +0.110 C ATOM 37 C LIG 1 0.755 -1.597 -2.186 0.00 0.00 +0.033 C BRANCH 36 38 ATOM 38 C LIG 1 1.246 -1.944 0.288 0.00 0.00 +0.184 C BRANCH 38 40 ATOM 39 C LIG 1 3.369 -2.987 0.530 0.00 0.00 +0.194 C ATOM 40 O LIG 1 2.023 -3.131 0.091 0.00 0.00 -0.381 OA ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 8