REMARK Name = BDB041142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.485 1.270 0.021 0.00 0.00 -0.322 N ATOM 2 H LIG 1 -0.028 1.497 0.900 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.875 1.451 0.159 0.00 0.00 +0.165 A ATOM 4 C LIG 1 -2.338 2.552 0.883 0.00 0.00 +0.178 A ATOM 5 C LIG 1 -3.709 2.699 0.930 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -4.577 1.866 0.322 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 -4.033 0.854 -0.376 0.00 0.00 +0.169 A ATOM 8 N LIG 1 -2.713 0.606 -0.473 0.00 0.00 -0.209 NA BRANCH 7 9 ATOM 9 C LIG 1 -4.935 -0.080 -1.026 0.00 0.00 +0.102 A ATOM 10 C LIG 1 -5.017 -1.421 -0.651 0.00 0.00 +0.062 A ATOM 11 N LIG 1 -5.859 -2.285 -1.279 0.00 0.00 -0.239 NA ATOM 12 C LIG 1 -6.619 -1.798 -2.266 0.00 0.00 +0.225 A ATOM 13 N LIG 1 -6.623 -0.538 -2.700 0.00 0.00 -0.201 NA ATOM 14 C LIG 1 -5.774 0.297 -2.066 0.00 0.00 +0.229 A BRANCH 10 15 ATOM 15 C LIG 1 -4.172 -1.998 0.474 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -4.444 -1.598 1.907 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -4.774 -2.986 1.449 0.00 0.00 +0.010 C ENDBRANCH 10 15 BRANCH 14 18 ATOM 18 O LIG 1 -5.705 1.610 -2.502 0.00 0.00 -0.479 OA ATOM 19 C LIG 1 -6.632 1.926 -3.534 0.00 0.00 +0.279 C ENDBRANCH 14 18 ENDBRANCH 7 9 BRANCH 4 20 ATOM 20 O LIG 1 -1.413 3.346 1.501 0.00 0.00 -0.490 OA ATOM 21 C LIG 1 -1.886 4.574 2.041 0.00 0.00 +0.277 C ENDBRANCH 4 20 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 -0.078 -0.010 -0.532 0.00 0.00 +0.138 C BRANCH 22 27 ATOM 23 C LIG 1 3.460 -1.075 0.508 0.00 0.00 +0.146 A ATOM 24 C LIG 1 4.240 -0.312 -0.378 0.00 0.00 +0.107 A ATOM 25 C LIG 1 3.611 0.596 -1.251 0.00 0.00 +0.032 A ATOM 26 C LIG 1 2.221 0.688 -1.304 0.00 0.00 +0.007 A ATOM 27 C LIG 1 1.431 -0.113 -0.475 0.00 0.00 -0.027 A ATOM 28 C LIG 1 2.060 -0.980 0.434 0.00 0.00 +0.053 A BRANCH 24 29 ATOM 29 N LIG 1 5.666 -0.373 -0.418 0.00 0.00 -0.233 N ATOM 30 C LIG 1 6.538 -1.441 -0.231 0.00 0.00 +0.043 A ATOM 31 C LIG 1 6.153 -2.873 -0.134 0.00 0.00 +0.066 C ATOM 32 C LIG 1 7.810 -0.907 -0.244 0.00 0.00 +0.057 A ATOM 33 C LIG 1 7.655 0.455 -0.578 0.00 0.00 +0.166 A ATOM 34 N LIG 1 6.358 0.752 -0.764 0.00 0.00 -0.162 NA BRANCH 33 35 ATOM 35 C LIG 1 8.755 1.465 -0.765 0.00 0.00 +0.436 C ATOM 36 F LIG 1 9.984 0.921 -0.536 0.00 0.00 -0.164 F ATOM 37 F LIG 1 8.643 2.522 0.084 0.00 0.00 -0.164 F ATOM 38 F LIG 1 8.793 1.970 -2.027 0.00 0.00 -0.164 F ENDBRANCH 33 35 ENDBRANCH 24 29 BRANCH 23 40 ATOM 39 C LIG 1 3.331 -2.466 2.458 0.00 0.00 +0.277 C ATOM 40 O LIG 1 4.108 -1.812 1.462 0.00 0.00 -0.493 OA ENDBRANCH 23 40 ENDBRANCH 22 27 ENDBRANCH 1 22 TORSDOF 10