REMARK Name = BDB040174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.578 1.766 -0.047 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.064 0.536 0.140 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.383 -0.591 0.243 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.502 0.814 0.255 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.532 -0.068 0.532 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.822 0.456 0.692 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.035 1.846 0.528 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -2.975 2.729 0.237 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -1.702 2.183 0.116 0.00 0.00 -0.009 A ATOM 10 C LIG 1 -0.388 2.854 -0.125 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.296 1.151 0.285 0.00 0.00 -0.033 A ATOM 12 C LIG 1 2.904 0.953 0.145 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.982 1.999 -0.029 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.490 3.295 -0.142 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.857 3.535 -0.032 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.739 2.481 0.196 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.328 -0.067 0.549 0.00 0.00 +0.062 C ATOM 18 C LIG 1 4.750 -1.414 1.087 0.00 0.00 +0.175 C ATOM 19 O LIG 1 5.785 -1.480 2.105 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.031 -0.056 1.943 0.00 0.00 +0.175 C BRANCH 17 21 ATOM 21 C LIG 1 6.259 -0.197 -0.677 0.00 0.00 +0.161 C BRANCH 21 24 ATOM 22 C LIG 1 6.309 -2.916 -2.309 0.00 0.00 +0.067 C ATOM 23 C LIG 1 7.309 -2.438 -1.329 0.00 0.00 +0.056 A ATOM 24 N LIG 1 7.257 -1.257 -0.630 0.00 0.00 -0.248 N ATOM 25 N LIG 1 8.388 -1.066 0.082 0.00 0.00 -0.065 NA ATOM 26 N LIG 1 9.131 -2.156 -0.041 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 8.495 -3.003 -0.905 0.00 0.00 +0.159 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -3.213 4.212 0.144 0.00 0.00 +0.372 C ATOM 29 F LIG 1 -4.476 4.534 -0.256 0.00 0.00 -0.204 F ATOM 30 F LIG 1 -2.374 4.829 -0.735 0.00 0.00 -0.204 F ENDBRANCH 8 28 BRANCH 6 31 ATOM 31 C LIG 1 -4.978 -0.459 1.038 0.00 0.00 +0.116 C BRANCH 31 32 ATOM 32 N LIG 1 -5.604 -0.988 -0.174 0.00 0.00 -0.307 NA ATOM 33 H LIG 1 -5.796 -0.210 -0.806 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -6.774 -1.830 0.130 0.00 0.00 +0.017 C ATOM 35 C LIG 1 -7.554 -2.039 -1.204 0.00 0.00 +0.022 C ATOM 36 C LIG 1 -8.846 -1.718 -0.419 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -7.969 -0.947 0.590 0.00 0.00 +0.022 C ATOM 38 C LIG 1 -6.463 -3.105 0.898 0.00 0.00 +0.027 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 8