REMARK Name = BDB026217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.296 0.247 0.541 0.00 0.00 +0.016 A ATOM 2 C LIG 1 1.031 -1.126 0.500 0.00 0.00 +0.133 A ATOM 3 F LIG 1 2.001 -2.015 0.766 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -0.239 -1.627 0.210 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -1.304 -0.763 -0.050 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -1.040 0.633 -0.040 0.00 0.00 +0.056 A ATOM 7 C LIG 1 0.237 1.124 0.257 0.00 0.00 +0.036 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -2.621 -1.204 -0.295 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -2.822 -2.427 -1.105 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -3.035 -3.720 -0.263 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -3.312 -4.911 -1.189 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -4.034 -3.587 0.835 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -5.413 -3.501 0.352 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -3.630 -2.425 1.678 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -4.524 -2.240 2.909 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.514 -1.091 0.890 0.00 0.00 +0.123 C ENDBRANCH 5 8 BRANCH 1 19 ATOM 17 N LIG 1 5.036 0.931 0.208 0.00 0.00 -0.295 N ATOM 18 C LIG 1 3.822 0.110 0.116 0.00 0.00 +0.143 C ATOM 19 C LIG 1 2.653 0.775 0.829 0.00 0.00 -0.024 C ATOM 20 C LIG 1 2.810 1.809 1.679 0.00 0.00 -0.020 C ATOM 21 C LIG 1 4.159 2.391 1.980 0.00 0.00 +0.046 C ATOM 22 C LIG 1 5.321 1.500 1.525 0.00 0.00 +0.112 C BRANCH 17 26 ATOM 23 C LIG 1 8.309 -0.766 -1.706 0.00 0.00 +0.156 A ATOM 24 C LIG 1 7.009 -1.075 -2.021 0.00 0.00 +0.161 A ATOM 25 N LIG 1 5.928 -0.545 -1.407 0.00 0.00 -0.219 NA ATOM 26 C LIG 1 6.137 0.344 -0.421 0.00 0.00 +0.218 A ATOM 27 N LIG 1 7.378 0.706 -0.045 0.00 0.00 -0.219 NA ATOM 28 C LIG 1 8.428 0.149 -0.690 0.00 0.00 +0.161 A BRANCH 23 30 ATOM 29 C LIG 1 10.630 -1.024 -2.067 0.00 0.00 +0.277 C ATOM 30 O LIG 1 9.295 -1.379 -2.410 0.00 0.00 -0.492 OA ENDBRANCH 23 30 ENDBRANCH 17 26 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 N LIG 1 -2.122 1.464 -0.401 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.938 0.930 -0.693 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -2.211 2.829 -0.321 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -1.395 3.612 0.147 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.522 3.345 -0.809 0.00 0.00 +0.062 A ATOM 36 C LIG 1 -4.460 4.019 0.083 0.00 0.00 +0.036 A ATOM 37 C LIG 1 -5.618 4.495 -0.413 0.00 0.00 +0.080 A ATOM 38 C LIG 1 -5.942 4.339 -1.854 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -6.991 4.763 -2.320 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -4.997 3.692 -2.612 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -5.215 3.599 -3.598 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -3.811 3.210 -2.114 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -4.095 4.125 1.535 0.00 0.00 +0.372 C ATOM 44 F LIG 1 -5.081 4.737 2.250 0.00 0.00 -0.204 F ATOM 45 F LIG 1 -3.967 2.884 2.081 0.00 0.00 -0.204 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 6 31 TORSDOF 7