REMARK Name = BDB040825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.063 -1.056 -0.813 0.00 0.00 +0.030 C ATOM 2 C LIG 1 0.639 -0.484 0.528 0.00 0.00 +0.092 C ATOM 3 N LIG 1 -0.630 -1.023 0.969 0.00 0.00 -0.323 N ATOM 4 C LIG 1 -0.156 -1.237 2.313 0.00 0.00 +0.129 C ATOM 5 C LIG 1 1.278 -1.165 1.765 0.00 0.00 +0.112 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.928 -0.567 0.643 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -3.034 -1.017 1.375 0.00 0.00 +0.062 A ATOM 8 C LIG 1 -4.322 -0.584 1.059 0.00 0.00 +0.132 A ATOM 9 F LIG 1 -5.350 -1.049 1.784 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.561 0.304 0.010 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -3.456 0.738 -0.719 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -3.627 1.580 -1.749 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -2.161 0.313 -0.417 0.00 0.00 +0.062 A BRANCH 10 14 ATOM 14 C LIG 1 -5.954 0.783 -0.331 0.00 0.00 +0.111 C ATOM 15 C LIG 1 -6.643 1.459 0.853 0.00 0.00 +0.227 C ATOM 16 O LIG 1 -6.046 2.129 1.693 0.00 0.00 -0.275 OA ATOM 17 N LIG 1 -8.013 1.353 0.903 0.00 0.00 -0.256 N ATOM 18 H LIG 1 -8.461 1.823 1.678 0.00 0.00 +0.157 HD ATOM 19 C LIG 1 -8.854 0.800 -0.029 0.00 0.00 +0.219 C ATOM 20 O LIG 1 -10.073 0.889 0.083 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 -8.199 0.159 -1.228 0.00 0.00 +0.097 C ATOM 22 C LIG 1 -6.813 -0.360 -0.880 0.00 0.00 +0.027 C ENDBRANCH 10 14 ENDBRANCH 3 6 BRANCH 5 23 ATOM 23 N LIG 1 2.131 -0.309 2.544 0.00 0.00 -0.291 N ATOM 24 H LIG 1 1.976 -0.342 3.547 0.00 0.00 +0.151 HD BRANCH 23 25 ATOM 25 C LIG 1 3.386 0.024 2.195 0.00 0.00 +0.308 A ATOM 26 O LIG 1 3.771 -0.164 0.899 0.00 0.00 -0.409 OA ATOM 27 C LIG 1 5.069 0.275 0.919 0.00 0.00 +0.225 A ATOM 28 N LIG 1 5.440 0.684 2.113 0.00 0.00 -0.110 NA ATOM 29 N LIG 1 4.347 0.522 2.939 0.00 0.00 -0.093 NA BRANCH 27 30 ATOM 30 C LIG 1 5.958 0.286 -0.276 0.00 0.00 +0.051 C ATOM 31 C LIG 1 6.607 1.516 -0.951 0.00 0.00 +0.032 C ATOM 32 C LIG 1 7.117 0.302 -1.833 0.00 0.00 +0.069 C ATOM 33 C LIG 1 5.625 -0.215 -1.700 0.00 0.00 +0.032 C ATOM 34 C LIG 1 7.324 -0.420 -0.437 0.00 0.00 +0.032 C BRANCH 32 35 ATOM 35 C LIG 1 7.993 0.313 -3.014 0.00 0.00 +0.396 C ATOM 36 F LIG 1 8.182 -0.942 -3.477 0.00 0.00 -0.170 F ATOM 37 F LIG 1 7.446 1.050 -4.005 0.00 0.00 -0.170 F ATOM 38 F LIG 1 9.198 0.839 -2.711 0.00 0.00 -0.170 F ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 23 25 ENDBRANCH 5 23 TORSDOF 6