REMARK Name = BDB040680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.721 -1.071 -2.268 0.00 0.00 -0.215 N ATOM 2 C LIG 1 0.284 -1.733 -1.619 0.00 0.00 +0.252 C ATOM 3 O LIG 1 0.169 -2.416 -0.611 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 1.590 -1.442 -2.367 0.00 0.00 +0.141 C ATOM 5 C LIG 1 2.599 -0.701 -1.536 0.00 0.00 -0.006 A ATOM 6 C LIG 1 3.600 -1.580 -1.108 0.00 0.00 -0.007 A ATOM 7 C LIG 1 4.655 -1.147 -0.314 0.00 0.00 +0.018 A ATOM 8 C LIG 1 4.716 0.204 0.067 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.692 1.073 -0.369 0.00 0.00 +0.132 A ATOM 10 F LIG 1 3.704 2.370 -0.023 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.314 -2.975 -1.582 0.00 0.00 +0.199 C ATOM 12 F LIG 1 4.403 -3.644 -2.035 0.00 0.00 -0.240 F ATOM 13 C LIG 1 2.630 0.631 -1.163 0.00 0.00 +0.045 A ATOM 14 C LIG 1 2.352 -2.715 -2.748 0.00 0.00 +0.082 C ATOM 15 N LIG 1 1.099 -0.698 -3.493 0.00 0.00 -0.281 N ATOM 16 H LIG 1 1.671 -0.142 -4.115 0.00 0.00 +0.152 HD ATOM 17 C LIG 1 -0.236 -0.391 -3.342 0.00 0.00 +0.310 C ATOM 18 O LIG 1 -0.848 0.380 -4.061 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 19 ATOM 19 C LIG 1 5.812 0.699 0.889 0.00 0.00 +0.022 A ATOM 20 C LIG 1 6.602 -0.072 1.720 0.00 0.00 +0.116 A ATOM 21 N LIG 1 7.494 0.778 2.307 0.00 0.00 -0.274 N ATOM 22 C LIG 1 8.521 0.439 3.262 0.00 0.00 +0.172 C ATOM 23 N LIG 1 7.351 2.055 1.917 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 6.324 2.008 1.064 0.00 0.00 +0.143 A ENDBRANCH 8 19 BRANCH 1 25 ATOM 25 C LIG 1 -2.055 -0.904 -1.739 0.00 0.00 +0.213 C BRANCH 25 27 ATOM 26 N LIG 1 -3.257 0.639 -0.159 0.00 0.00 -0.279 N ATOM 27 C LIG 1 -2.051 0.293 -0.773 0.00 0.00 +0.235 C ATOM 28 O LIG 1 -1.023 0.940 -0.558 0.00 0.00 -0.274 OA BRANCH 26 32 ATOM 29 C LIG 1 -4.071 4.896 -0.610 0.00 0.00 +0.105 C ATOM 30 N LIG 1 -3.725 3.993 0.484 0.00 0.00 -0.301 NA ATOM 31 C LIG 1 -4.582 2.794 0.481 0.00 0.00 +0.120 C ATOM 32 C LIG 1 -3.312 1.918 0.717 0.00 0.00 +0.158 C ATOM 33 C LIG 1 -2.560 3.154 0.126 0.00 0.00 +0.120 C BRANCH 32 34 ATOM 34 C LIG 1 -3.013 1.645 2.182 0.00 0.00 +0.413 C ATOM 35 F LIG 1 -1.863 0.942 2.329 0.00 0.00 -0.168 F ATOM 36 F LIG 1 -2.903 2.767 2.932 0.00 0.00 -0.168 F ATOM 37 F LIG 1 -4.011 0.901 2.724 0.00 0.00 -0.168 F ENDBRANCH 32 34 ENDBRANCH 26 32 BRANCH 26 38 ATOM 38 C LIG 1 -4.446 -0.221 -0.197 0.00 0.00 +0.144 C BRANCH 38 39 ATOM 39 C LIG 1 -4.435 -1.442 0.702 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -3.324 -1.863 1.453 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -3.392 -3.012 2.247 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -4.569 -3.747 2.298 0.00 0.00 +0.123 A ATOM 43 F LIG 1 -4.635 -4.848 3.061 0.00 0.00 -0.205 F ATOM 44 C LIG 1 -5.682 -3.357 1.567 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -5.614 -2.211 0.770 0.00 0.00 +0.008 A ENDBRANCH 38 39 ENDBRANCH 26 38 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 7