1.00000000 1.00000000 1.00000000 < LEN 90.0000000 90.0000000 90.0000000 < ANG -1.6207756 -0.4759075 3.20081535 O 001 2.80559734 -0.8731765 3.69737775 O 002 1.70081284 0.99983341 -0.2239294 C 003 2.06256284 1.09169441 -1.7102038 C 004 1.69574834 -0.1991315 -2.4251854 C 005 0.19303884 -0.5785055 -2.3142694 C 006 -0.2056096 -0.5546455 -0.8211694 C 007 -1.6873376 -0.9220895 -0.5856862 C 008 -1.9695026 -1.1594965 0.91935855 C 009 -1.5426376 -0.0273395 1.80498015 C 010 -0.0717621 0.38424541 1.53707535 C 011 0.20461484 0.69323241 -0.0106294 C 012 0.08451384 -2.0196495 -2.8569046 C 013 -0.6592441 0.34010441 -3.1981846 C 014 -2.5208096 1.17997641 1.72648575 C 015 -0.5246731 1.99837441 -0.4150462 C 016 0.90858034 -0.6703665 2.16503055 C 017 1.61399284 -0.1287445 3.38851935 C 018 2.23764984 0.28045441 0.11564415 H 019 2.02059984 1.99837441 0.30334815 H 020 2.97561984 1.30643441 -1.8296518 H 021 1.56479484 1.81942441 -2.1368038 H 022 2.26658984 -0.9960555 -1.9320358 H 023 1.96271984 -0.0058655 -3.4166038 H 024 0.32037484 -1.3420255 -0.2768278 H 025 -1.9441801 -1.8908055 -1.1129638 H 026 -2.2335801 -0.1609555 -0.8570038 H 027 -1.3798501 -1.9862455 1.20774015 H 028 -2.8557901 -1.4255355 1.00297215 H 029 0.17567484 1.34222441 2.00974815 H 030 -0.6708201 -0.5069255 3.39193215 H 031 2.67898484 -1.6044855 3.71614815 H 032 0.27696484 -2.1055455 -3.7749478 H 033 -0.9023401 -2.3322155 -2.9046838 H 034 0.69659484 -2.6543255 -2.2733158 H 035 -1.7054251 0.08957441 -3.1606438 H 036 -0.4031251 0.11343441 -4.1674198 H 037 -0.4248301 1.31836441 -2.9900038 H 038 -3.4562951 1.00818441 2.19745215 H 039 -2.6966201 1.38994441 0.81526815 H 040 -2.2118751 2.06995441 2.40222015 H 041 -1.4087901 1.91486441 -0.6863638 H 042 -0.0124351 2.38013441 -1.1812198 H 043 -0.5405901 2.58294441 0.25215615 H 044 1.71672984 -0.9006155 1.41250815 H 045 0.34931484 -1.5925555 2.45341215 H 046 0.98599484 -0.0774455 4.23489375 H 047 2.15082984 0.88888441 3.30661215 H 048 O 001 - C 010 = 1.468 O 001 - H 031 = 0.969 O 002 - C 018 = 1.439 O 002 - H 032 = 0.742 C 003 - C 004 = 1.532 C 003 - C 012 = 1.542 C 003 - H 019 = 0.960 C 003 - H 020 = 1.174 C 004 - C 005 = 1.521 C 004 - H 021 = 0.946 C 004 - H 022 = 0.979 C 005 - C 006 = 1.554 C 005 - H 023 = 1.097 C 005 - H 024 = 1.045 C 006 - C 007 = 1.546 C 006 - C 013 = 1.544 C 006 - C 014 = 1.533 C 007 - C 008 = 1.545 C 007 - C 012 = 1.544 C 007 - H 025 = 1.092 C 008 - C 009 = 1.550 C 008 - H 026 = 1.132 C 008 - H 027 = 0.975 C 009 - C 010 = 1.499 C 009 - H 028 = 1.056 C 009 - H 029 = 0.929 C 010 - C 011 = 1.551 C 010 - C 015 = 1.556 C 011 - C 012 = 1.602 C 011 - C 017 = 1.571 C 011 - H 030 = 1.097 C 012 - C 016 = 1.549 C 013 - H 033 = 0.942 C 013 - H 034 = 1.036 C 013 - H 035 = 1.057 C 014 - H 036 = 1.076 C 014 - H 037 = 1.028 C 014 - H 038 = 1.027 C 015 - H 039 = 1.061 C 015 - H 040 = 0.951 C 015 - H 041 = 1.159 C 016 - H 042 = 0.929 C 016 - H 043 = 0.998 C 016 - H 044 = 0.887 C 017 - C 018 = 1.513 C 017 - H 045 = 1.128 C 017 - H 046 = 1.116 C 018 - H 047 = 1.055 C 018 - H 048 = 1.153