REMARK Name = BDB026358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.111 -0.118 3.169 0.00 0.00 -0.274 OA ATOM 2 C LIG 1 -2.206 -0.472 1.994 0.00 0.00 +0.233 C ATOM 3 N LIG 1 -1.220 -0.169 1.082 0.00 0.00 -0.299 N ATOM 4 C LIG 1 0.141 0.278 1.388 0.00 0.00 +0.119 C ATOM 5 C LIG 1 0.461 -0.109 -0.018 0.00 0.00 +0.033 C ATOM 6 C LIG 1 1.723 -0.838 -0.338 0.00 0.00 +0.116 C ATOM 7 N LIG 1 1.752 -0.062 -1.571 0.00 0.00 -0.328 N ATOM 8 C LIG 1 0.862 0.942 -1.004 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.860 -0.799 -0.189 0.00 0.00 +0.119 C ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -3.422 -1.232 1.417 0.00 0.00 +0.147 C ATOM 11 C LIG 1 -4.306 -0.309 0.549 0.00 0.00 +0.049 C ATOM 12 C LIG 1 -5.338 -1.206 -0.141 0.00 0.00 +0.173 C ATOM 13 C LIG 1 -6.083 -2.049 0.896 0.00 0.00 +0.056 C ATOM 14 C LIG 1 -5.663 -1.609 2.308 0.00 0.00 +0.057 C ATOM 15 C LIG 1 -5.897 -0.098 2.476 0.00 0.00 +0.019 C ATOM 16 F LIG 1 -4.690 -2.037 -1.005 0.00 0.00 -0.245 F ATOM 17 C LIG 1 -5.065 0.682 1.449 0.00 0.00 +0.010 C ATOM 18 N LIG 1 -4.229 -1.856 2.497 0.00 0.00 -0.302 NA ATOM 19 H LIG 1 -4.028 -2.854 2.544 0.00 0.00 +0.123 HD ENDBRANCH 2 10 BRANCH 7 20 ATOM 20 C LIG 1 2.963 0.272 -2.242 0.00 0.00 +0.053 A ATOM 21 C LIG 1 4.040 1.004 -1.665 0.00 0.00 +0.029 A ATOM 22 C LIG 1 5.152 1.234 -2.469 0.00 0.00 +0.110 A ATOM 23 S LIG 1 6.381 2.110 -1.680 0.00 0.00 -0.073 S ATOM 24 C LIG 1 5.476 2.215 -0.234 0.00 0.00 +0.001 A ATOM 25 N LIG 1 5.320 0.842 -3.746 0.00 0.00 -0.247 NA ATOM 26 C LIG 1 4.280 0.155 -4.252 0.00 0.00 +0.126 A ATOM 27 C LIG 1 4.250 1.592 -0.366 0.00 0.00 +0.023 A ATOM 28 C LIG 1 3.109 -0.156 -3.577 0.00 0.00 +0.094 A BRANCH 28 29 ATOM 29 C LIG 1 2.036 -0.931 -4.280 0.00 0.00 +0.421 C ATOM 30 F LIG 1 2.366 -1.253 -5.566 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.856 -0.256 -4.376 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.748 -2.121 -3.680 0.00 0.00 -0.166 F ENDBRANCH 28 29 BRANCH 24 33 ATOM 33 C LIG 1 6.038 2.926 0.965 0.00 0.00 +0.155 C BRANCH 33 34 ATOM 34 C LIG 1 6.540 1.975 2.037 0.00 0.00 +0.394 C ATOM 35 F LIG 1 7.021 2.673 3.093 0.00 0.00 -0.170 F ATOM 36 F LIG 1 7.536 1.181 1.590 0.00 0.00 -0.170 F ATOM 37 F LIG 1 5.548 1.183 2.502 0.00 0.00 -0.170 F ENDBRANCH 33 34 ENDBRANCH 24 33 ENDBRANCH 7 20 TORSDOF 5