REMARK Name = BDB010942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.973 1.401 -1.314 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -0.760 1.228 -0.341 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.023 1.985 -2.076 0.00 0.00 +0.248 C ATOM 4 O LIG 1 -0.072 2.404 -3.222 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.513 0.267 -1.002 0.00 0.00 -0.032 A ATOM 6 C LIG 1 -3.161 0.584 -0.739 0.00 0.00 +0.028 A ATOM 7 C LIG 1 -2.300 1.126 -1.709 0.00 0.00 +0.034 A ATOM 8 C LIG 1 -2.793 1.354 -2.990 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -4.122 1.060 -3.291 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.963 0.530 -2.312 0.00 0.00 +0.005 A BRANCH 5 14 ATOM 11 C LIG 1 -6.782 1.006 3.084 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -6.567 0.013 1.959 0.00 0.00 -0.012 C ATOM 13 C LIG 1 -5.100 -0.331 1.611 0.00 0.00 +0.022 C ATOM 14 C LIG 1 -5.505 -0.360 0.095 0.00 0.00 +0.056 C ATOM 15 C LIG 1 -6.706 0.563 0.521 0.00 0.00 +0.022 C BRANCH 14 16 ATOM 16 C LIG 1 -5.971 -1.813 -0.363 0.00 0.00 +0.144 A ATOM 17 N LIG 1 -5.180 -2.889 -0.664 0.00 0.00 -0.320 N ATOM 18 C LIG 1 -3.747 -2.971 -0.642 0.00 0.00 +0.151 C ATOM 19 C LIG 1 -6.029 -3.895 -1.009 0.00 0.00 +0.224 A ATOM 20 N LIG 1 -7.268 -3.473 -0.924 0.00 0.00 -0.138 NA ATOM 21 N LIG 1 -7.232 -2.159 -0.522 0.00 0.00 -0.134 NA ENDBRANCH 14 16 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 1.332 2.138 -1.381 0.00 0.00 +0.038 A ATOM 23 C LIG 1 2.087 3.291 -1.630 0.00 0.00 +0.025 A ATOM 24 C LIG 1 3.326 3.482 -1.000 0.00 0.00 +0.056 A ATOM 25 C LIG 1 3.806 2.485 -0.136 0.00 0.00 +0.017 A ATOM 26 C LIG 1 3.072 1.310 0.102 0.00 0.00 -0.032 A ATOM 27 C LIG 1 1.829 1.145 -0.526 0.00 0.00 +0.018 A BRANCH 24 28 ATOM 28 C LIG 1 4.149 4.715 -1.281 0.00 0.00 +0.417 C ATOM 29 F LIG 1 4.980 4.554 -2.346 0.00 0.00 -0.166 F ATOM 30 F LIG 1 4.942 5.077 -0.234 0.00 0.00 -0.166 F ATOM 31 F LIG 1 3.387 5.810 -1.560 0.00 0.00 -0.166 F ENDBRANCH 24 28 BRANCH 26 32 ATOM 32 C LIG 1 3.623 0.240 1.026 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 N LIG 1 4.958 -0.234 0.628 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 5.562 -1.019 1.718 0.00 0.00 +0.088 C ATOM 35 C LIG 1 6.992 -1.462 1.366 0.00 0.00 +0.000 C ATOM 36 C LIG 1 7.598 -2.287 2.500 0.00 0.00 +0.009 C ATOM 37 C LIG 1 7.002 -2.254 0.056 0.00 0.00 +0.006 C ATOM 38 C LIG 1 6.304 -1.467 -1.046 0.00 0.00 +0.016 C ATOM 39 C LIG 1 4.906 -1.022 -0.615 0.00 0.00 +0.085 C ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 3 22 TORSDOF 7