REMARK Name = BDB022578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.036 0.540 0.286 0.00 0.00 +0.051 A ATOM 2 C LIG 1 0.315 0.963 0.350 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.643 2.319 0.250 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -0.352 3.305 0.106 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -1.688 2.874 0.053 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -2.024 1.517 0.140 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -3.569 -1.200 -2.020 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -2.567 -2.208 -1.444 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -3.274 -3.002 -0.407 0.00 0.00 -0.300 NA ATOM 10 C LIG 1 -3.274 -4.430 -0.709 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -2.753 -2.755 0.952 0.00 0.00 +0.103 C ATOM 12 C LIG 1 -2.442 -1.265 1.195 0.00 0.00 +0.120 C ATOM 13 N LIG 1 -1.324 -0.840 0.332 0.00 0.00 -0.326 N ATOM 14 C LIG 1 -1.253 -1.504 -0.996 0.00 0.00 +0.123 C ENDBRANCH 1 13 BRANCH 4 15 ATOM 15 C LIG 1 0.013 4.733 0.002 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -0.745 5.767 0.555 0.00 0.00 +0.149 A ATOM 17 F LIG 1 -1.871 5.526 1.243 0.00 0.00 -0.203 F ATOM 18 C LIG 1 -0.327 7.086 0.410 0.00 0.00 +0.042 A ATOM 19 C LIG 1 0.847 7.353 -0.283 0.00 0.00 +0.023 A ATOM 20 C LIG 1 1.553 6.282 -0.803 0.00 0.00 +0.111 A ATOM 21 N LIG 1 1.166 4.993 -0.678 0.00 0.00 -0.252 NA ENDBRANCH 4 15 BRANCH 2 22 ATOM 22 N LIG 1 1.266 -0.062 0.548 0.00 0.00 -0.280 N ATOM 23 H LIG 1 0.823 -0.974 0.634 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 2.625 0.048 0.694 0.00 0.00 +0.250 C ATOM 25 O LIG 1 3.313 1.058 0.686 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 3.266 -1.275 0.926 0.00 0.00 +0.065 A ATOM 27 C LIG 1 3.550 -2.227 -0.141 0.00 0.00 +0.073 A ATOM 28 C LIG 1 4.135 -3.402 0.168 0.00 0.00 +0.083 A ATOM 29 C LIG 1 4.486 -3.727 1.573 0.00 0.00 +0.249 A ATOM 30 O LIG 1 5.003 -4.798 1.864 0.00 0.00 -0.268 OA ATOM 31 N LIG 1 4.191 -2.760 2.501 0.00 0.00 -0.328 N ATOM 32 H LIG 1 4.446 -2.973 3.459 0.00 0.00 +0.168 HD ATOM 33 C LIG 1 3.601 -1.559 2.195 0.00 0.00 +0.099 A BRANCH 27 34 ATOM 34 C LIG 1 3.201 -1.854 -1.548 0.00 0.00 +0.418 C ATOM 35 F LIG 1 3.753 -0.681 -1.933 0.00 0.00 -0.166 F ATOM 36 F LIG 1 1.859 -1.751 -1.718 0.00 0.00 -0.166 F ATOM 37 F LIG 1 3.621 -2.790 -2.442 0.00 0.00 -0.166 F ENDBRANCH 27 34 ENDBRANCH 24 26 ENDBRANCH 2 22 TORSDOF 5