@MOLECULE DB02955 55 54 1 SMALL USER_CHARGES @ATOM 1 O1 6.4817 -8.5370 0.0000 O.2 1 noname -0.2559 2 C1 6.2523 -7.3082 0.0000 C.2 1 noname 0.1348 3 O2 7.2776 -6.4301 0.0000 O.3 1 noname -0.2189 4 C2 4.8753 -6.8227 0.0000 C.3 1 noname 0.0335 5 C3 4.8740 -5.2927 0.0000 C.3 1 noname -0.0439 6 C4 3.4311 -4.7840 0.0000 C.3 1 noname -0.0528 7 C5 3.4298 -3.2540 0.0000 C.3 1 noname -0.0533 8 C6 1.9869 -2.7452 0.0000 C.3 1 noname -0.0530 9 C7 1.9856 -1.2152 0.0000 C.3 1 noname -0.0498 10 C8 0.5427 -0.7064 0.0000 C.3 1 noname -0.0350 11 C9 0.5414 0.7236 0.0000 C.2 1 noname -0.0875 12 C10 -0.6109 1.3876 0.0000 C.2 1 noname -0.0868 13 C11 -1.8487 0.6716 0.0000 C.3 1 noname -0.0088 14 C12 -3.0125 1.6648 0.0000 C.3 1 noname 0.0576 15 O3 -4.2417 0.9538 0.0000 O.3 1 noname -0.3927 16 C13 -2.9322 2.5445 -1.2492 C.3 1 noname -0.0267 17 C14 -4.0960 3.5377 -1.2492 C.3 1 noname -0.0508 18 C15 -4.0157 4.4174 -2.4985 C.3 1 noname -0.0532 19 C16 -5.1794 5.4107 -2.4985 C.3 1 noname -0.0535 20 C17 -5.0991 6.2904 -3.7477 C.3 1 noname -0.0561 21 C18 -6.2629 7.2836 -3.7477 C.3 1 noname -0.0654 22 H1 7.5207 -6.2219 0.9051 H 1 noname 0.2213 23 H2 4.4413 -7.1523 -0.9440 H 1 noname 0.0372 24 H3 4.4413 -7.1523 0.9440 H 1 noname 0.0372 25 H4 5.3188 -4.9777 0.9440 H 1 noname 0.0272 26 H5 5.3188 -4.9777 -0.9440 H 1 noname 0.0272 27 H6 2.9864 -5.0990 -0.9440 H 1 noname 0.0267 28 H7 2.9864 -5.0990 0.9440 H 1 noname 0.0267 29 H8 3.8745 -2.9389 0.9440 H 1 noname 0.0266 30 H9 3.8745 -2.9389 -0.9440 H 1 noname 0.0266 31 H10 1.5422 -3.0602 -0.9440 H 1 noname 0.0267 32 H11 1.5422 -3.0602 0.9440 H 1 noname 0.0267 33 H12 2.4303 -0.9002 0.9440 H 1 noname 0.0270 34 H13 2.4303 -0.9002 -0.9440 H 1 noname 0.0270 35 H14 0.0834 -0.9999 -0.9440 H 1 noname 0.0309 36 H15 0.0834 -0.9999 0.9440 H 1 noname 0.0309 37 H16 1.4489 1.3274 0.0000 H 1 noname 0.0572 38 H17 -0.5436 2.4755 0.0000 H 1 noname 0.0573 39 H18 -1.8723 0.1271 -0.9440 H 1 noname 0.0336 40 H19 -1.8723 0.1271 0.9440 H 1 noname 0.0336 41 H20 -3.0234 2.2652 0.9096 H 1 noname 0.0603 42 H21 -4.5187 0.7935 0.9051 H 1 noname 0.2104 43 H22 -2.0177 3.1313 -1.1626 H 1 noname 0.0293 44 H23 -3.0791 1.8876 -2.1066 H 1 noname 0.0293 45 H24 -5.0105 2.9510 -1.3359 H 1 noname 0.0267 46 H25 -3.9490 4.1946 -0.3919 H 1 noname 0.0267 47 H26 -3.1012 5.0042 -2.4119 H 1 noname 0.0266 48 H27 -4.1626 3.7606 -3.3558 H 1 noname 0.0266 49 H28 -6.0939 4.8239 -2.5851 H 1 noname 0.0266 50 H29 -5.0325 6.0675 -1.6411 H 1 noname 0.0266 51 H30 -4.1847 6.8772 -3.6611 H 1 noname 0.0264 52 H31 -5.2461 5.6335 -4.6051 H 1 noname 0.0264 53 H32 -6.5393 7.5195 -2.7201 H 1 noname 0.0230 54 H33 -5.9615 8.1964 -4.2616 H 1 noname 0.0230 55 H34 -7.1170 6.8425 -4.2616 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 2 12 12 13 1 13 13 14 1 14 14 15 1 15 14 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 3 22 1 22 4 23 1 23 4 24 1 24 5 25 1 25 5 26 1 26 6 27 1 27 6 28 1 28 7 29 1 29 7 30 1 30 8 31 1 31 8 32 1 32 9 33 1 33 9 34 1 34 10 35 1 35 10 36 1 36 11 37 1 37 12 38 1 38 13 39 1 39 13 40 1 40 14 41 1 41 15 42 1 42 16 43 1 43 16 44 1 44 17 45 1 45 17 46 1 46 18 47 1 47 18 48 1 48 19 49 1 49 19 50 1 50 20 51 1 51 20 52 1 52 21 53 1 53 21 54 1 54 21 55 1 @SUBSTRUCTURE 1 noname 1