@MOLECULE 71587238 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 -5.3736 -3.9384 -10.1706 O.3 1 noname -0.2189 2 O2 -6.2359 -2.6201 -8.5609 O.2 1 noname -0.2559 3 N1 -0.8588 -1.6053 -1.7200 N.3 1 noname -0.3062 4 C1 -1.0118 -0.8484 -0.4786 C.3 1 noname 0.0583 5 C2 -1.2042 0.5769 -0.7933 C.2 1 noname -0.0489 6 C3 0.1290 -1.1182 0.4021 C.2 1 noname -0.0489 7 C4 2.0049 0.1046 -0.9949 C.3 1 noname 0.0106 8 C5 1.1449 1.0732 -1.8368 C.3 1 noname 0.0106 9 C6 1.4778 -0.6789 0.1303 C.2 1 noname -0.0467 10 C7 -0.2398 1.4421 -1.4434 C.2 1 noname -0.0467 11 C8 -2.0588 -1.4448 -2.5396 C.3 1 noname -0.0039 12 C9 -1.8988 -2.2369 -3.8388 C.3 1 noname -0.0406 13 C10 -3.1546 -2.0691 -4.6964 C.3 1 noname -0.0521 14 C11 -2.4989 1.0607 -0.4448 C.2 1 noname -0.0524 15 C12 -0.1609 -1.9158 1.5389 C.2 1 noname -0.0524 16 C13 -2.9945 -2.8611 -5.9956 C.3 1 noname -0.0527 17 C14 2.5356 -1.0505 1.0153 C.2 1 noname -0.0620 18 C15 -0.6015 2.7800 -1.7962 C.2 1 noname -0.0620 19 C16 -4.2503 -2.6933 -6.8533 C.3 1 noname -0.0439 20 C17 0.9216 -2.2766 2.4074 C.2 1 noname -0.0664 21 C18 -2.8345 2.3977 -0.7877 C.2 1 noname -0.0664 22 C19 -1.9055 3.2420 -1.4608 C.2 1 noname -0.0625 23 C20 2.2643 -1.8507 2.1589 C.2 1 noname -0.0625 24 C21 -4.0902 -3.4853 -8.1525 C.3 1 noname 0.0335 25 C22 -5.2886 -3.3251 -8.9710 C.2 1 noname 0.1348 26 H1 -1.9181 -1.2437 -0.0199 H 1 noname 0.0567 27 H2 1.1537 0.7545 -2.8792 H 1 noname 0.0319 28 H3 1.6971 2.0080 -1.9336 H 1 noname 0.0319 29 H4 2.5717 -0.5484 -1.6585 H 1 noname 0.0319 30 H5 2.8803 0.6574 -0.6540 H 1 noname 0.0319 31 H6 -0.7253 -2.5947 -1.5015 H 1 noname 0.1231 32 H7 -2.9251 -1.8162 -1.9920 H 1 noname 0.0428 33 H8 -2.2013 -0.3896 -2.7726 H 1 noname 0.0428 34 H9 -1.7563 -3.2922 -3.6057 H 1 noname 0.0279 35 H10 -1.0325 -1.8656 -4.3863 H 1 noname 0.0279 36 H11 -4.0208 -2.4404 -4.1489 H 1 noname 0.0267 37 H12 -3.2970 -1.0138 -4.9295 H 1 noname 0.0267 38 H13 -3.1680 0.4616 0.0388 H 1 noname 0.0626 39 H14 -1.1135 -2.2242 1.7333 H 1 noname 0.0626 40 H15 -2.8520 -3.9164 -5.7626 H 1 noname 0.0267 41 H16 -2.1282 -2.4898 -6.5432 H 1 noname 0.0267 42 H17 0.0600 3.3894 -2.2773 H 1 noname 0.0625 43 H18 3.4889 -0.7407 0.8262 H 1 noname 0.0625 44 H19 -5.1166 -3.0646 -6.3058 H 1 noname 0.0272 45 H20 -4.3928 -1.6380 -7.0863 H 1 noname 0.0272 46 H21 -3.7574 2.7596 -0.5475 H 1 noname 0.0622 47 H22 0.7285 -2.8537 3.2260 H 1 noname 0.0622 48 H23 3.0169 -2.1175 2.7935 H 1 noname 0.0622 49 H24 -2.1791 4.1934 -1.7065 H 1 noname 0.0622 50 H25 -3.9478 -4.5406 -7.9195 H 1 noname 0.0372 51 H26 -3.2240 -3.1140 -8.7001 H 1 noname 0.0372 52 H27 -5.9018 -3.5350 -10.8908 H 1 noname 0.2213 @BOND 1 1 25 1 2 1 52 1 3 2 25 2 4 3 4 1 5 3 11 1 6 3 31 1 7 4 5 1 8 4 6 1 9 4 26 1 10 5 10 1 11 5 14 2 12 6 9 1 13 6 15 2 14 7 8 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 10 1 19 8 27 1 20 8 28 1 21 9 17 2 22 10 18 2 23 11 12 1 24 11 32 1 25 11 33 1 26 12 13 1 27 12 34 1 28 12 35 1 29 13 16 1 30 13 36 1 31 13 37 1 32 14 21 1 33 14 38 1 34 15 20 1 35 15 39 1 36 16 19 1 37 16 40 1 38 16 41 1 39 17 23 1 40 17 43 1 41 18 22 1 42 18 42 1 43 19 24 1 44 19 44 1 45 19 45 1 46 20 23 2 47 20 47 1 48 21 22 2 49 21 46 1 50 22 49 1 51 23 48 1 52 24 25 1 53 24 50 1 54 24 51 1 @SUBSTRUCTURE 1 noname 1