@MOLECULE 102090440 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 3.1181 5.4550 -0.9154 O.3 1 noname -0.2585 2 O2 0.8583 7.5453 1.8990 O.3 1 noname -0.3932 3 O3 5.0265 1.3588 -2.6962 O.3 1 noname -0.2783 4 O4 2.5950 6.3680 -3.4623 O.3 1 noname -0.2692 5 O5 4.5277 5.1140 -7.6252 O.3 1 noname -0.2595 6 O6 4.5921 0.9962 -5.4257 O.2 1 noname -0.2925 7 O7 2.1662 5.5332 -5.9975 O.2 1 noname -0.2800 8 C1 2.3514 4.6608 0.0322 C.3 1 noname 0.0672 9 C2 3.0744 3.3728 0.5322 C.3 1 noname -0.0218 10 C3 4.2741 2.9538 -0.3809 C.3 1 noname 0.0356 11 C4 2.0067 5.5329 1.2378 C.3 1 noname -0.0002 12 C5 4.0860 3.3950 -1.7893 C.2 1 noname 0.0361 13 C6 3.4948 4.6779 -2.0009 C.2 1 noname 0.0506 14 C7 1.1787 6.7345 0.7781 C.3 1 noname 0.0538 15 C8 4.4230 2.5521 -2.8814 C.2 1 noname 0.0341 16 C9 3.1618 5.1565 -3.2793 C.2 1 noname 0.0581 17 C10 4.0934 3.0276 -4.1772 C.2 1 noname 0.0407 18 C11 3.4515 4.3053 -4.3522 C.2 1 noname 0.0505 19 C12 -0.1114 6.2427 0.1189 C.3 1 noname -0.0389 20 C13 4.5179 2.2426 -5.3654 C.2 1 noname 0.0984 21 C14 3.1451 4.8197 -5.6893 C.2 1 noname 0.1112 22 C15 4.1945 4.3468 -6.6040 C.2 1 noname 0.0620 23 C16 4.8348 3.1681 -6.4526 C.2 1 noname 0.0904 24 C17 5.5755 5.9902 -7.2370 C.3 1 noname 0.0425 25 H1 1.4057 4.3721 -0.4340 H 1 noname 0.0609 26 H2 2.3581 2.5533 0.5898 H 1 noname 0.0296 27 H3 3.4845 3.5407 1.5280 H 1 noname 0.0296 28 H4 4.3916 1.8706 -0.3521 H 1 noname 0.0319 29 H5 5.1332 3.4986 0.0107 H 1 noname 0.0319 30 H6 1.4315 4.9487 1.9562 H 1 noname 0.0319 31 H7 2.9258 5.8833 1.7075 H 1 noname 0.0319 32 H8 1.7540 7.3187 0.0598 H 1 noname 0.0598 33 H9 0.1346 5.6204 -0.7415 H 1 noname 0.0256 34 H10 -0.7013 7.0988 -0.2086 H 1 noname 0.0256 35 H11 -0.6866 5.6586 0.8372 H 1 noname 0.0256 36 H12 1.6847 7.8603 2.3212 H 1 noname 0.2104 37 H13 5.5426 2.9218 -7.0994 H 1 noname 0.0692 38 H14 5.5834 1.3958 -1.8907 H 1 noname 0.2182 39 H15 2.4742 6.8067 -2.5944 H 1 noname 0.2183 40 H16 5.8506 6.6237 -8.0802 H 1 noname 0.0535 41 H17 5.2395 6.6138 -6.4085 H 1 noname 0.0535 42 H18 6.4407 5.4057 -6.9242 H 1 noname 0.0535 @BOND 1 1 8 1 2 1 13 1 3 2 14 1 4 2 36 1 5 3 15 1 6 3 38 1 7 4 16 1 8 4 39 1 9 5 22 1 10 5 24 1 11 6 20 2 12 7 21 2 13 8 9 1 14 8 11 1 15 8 25 1 16 9 10 1 17 9 26 1 18 9 27 1 19 10 12 1 20 10 28 1 21 10 29 1 22 11 14 1 23 11 30 1 24 11 31 1 25 12 13 1 26 12 15 2 27 13 16 2 28 14 19 1 29 14 32 1 30 15 17 1 31 16 18 1 32 17 18 2 33 17 20 1 34 18 21 1 35 19 33 1 36 19 34 1 37 19 35 1 38 20 23 1 39 21 22 1 40 22 23 2 41 23 37 1 42 24 40 1 43 24 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1