@MOLECULE 76966245 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2410 1.9099 3.4693 O.2 1 noname -0.2502 2 O2 -5.9284 9.9252 -0.8453 O.2 1 noname -0.2962 3 O3 -5.0967 7.2687 -4.0659 O.3 1 noname -0.2138 4 O4 -4.5902 8.8045 -5.6334 O.2 1 noname -0.2494 5 O5 -5.1571 14.5448 -3.1373 O.3 1 noname -0.2189 6 O6 -4.6369 13.4171 -5.0162 O.2 1 noname -0.2559 7 N1 -1.7503 4.4571 4.4284 N.3 1 noname -0.1037 8 N2 -3.0677 4.6391 6.8559 N.3 1 noname -0.1375 9 N3 -1.9935 6.5899 2.6480 N.3 1 noname -0.1414 10 N4 -3.1028 2.2505 7.0153 N.3 1 noname -0.0084 11 N5 -2.1111 0.9474 5.3385 N.2 1 noname -0.1554 12 N6 -3.0239 -0.0953 7.2493 N.3 1 noname -0.1233 13 N7 -4.3268 9.5673 -2.3750 N.3 1 noname -0.0694 14 C1 -1.9291 5.7882 4.9111 C.3 1 noname 0.0401 15 C2 -2.6519 5.8926 6.2854 C.3 1 noname 0.0182 16 C3 -2.7151 6.5743 3.8593 C.3 1 noname 0.0173 17 C4 -2.1311 3.3209 5.0735 C.2 1 noname -0.0033 18 C5 -2.7947 3.3999 6.3233 C.2 1 noname -0.1081 19 C6 -0.4343 4.3051 3.9457 C.3 1 noname -0.0077 20 C7 -1.8023 2.0409 4.5784 C.2 1 noname 0.1336 21 C8 -2.6817 7.2782 1.7270 C.2 1 noname -0.0172 22 C9 -2.7513 1.0135 6.5480 C.2 1 noname -0.0790 23 C10 -3.9106 7.8397 2.0537 C.2 1 noname -0.0536 24 C11 -2.1667 7.4307 0.4450 C.2 1 noname -0.0536 25 C12 -4.1094 8.7062 -0.1837 C.2 1 noname -0.0447 26 C13 -5.1997 9.6914 -3.4753 C.3 1 noname 0.1007 27 C14 -4.6244 8.5537 1.0983 C.2 1 noname -0.0197 28 C15 -2.8806 8.1447 -0.5104 C.2 1 noname -0.0197 29 C16 -4.9667 10.9705 -4.1395 C.3 1 noname -0.0184 30 C17 -4.8233 9.4202 -1.1391 C.2 1 noname 0.0076 31 C18 -5.2237 12.1116 -3.1533 C.3 1 noname 0.0355 32 C19 -4.9427 8.5502 -4.4615 C.2 1 noname 0.1440 33 C20 -4.9906 13.3907 -3.8176 C.2 1 noname 0.1348 34 H1 -0.9534 6.2764 4.9753 H 1 noname 0.0497 35 H2 -3.5138 6.5536 6.1933 H 1 noname 0.0449 36 H3 -1.9742 6.4366 6.9432 H 1 noname 0.0449 37 H4 -3.6832 6.0997 3.6994 H 1 noname 0.0448 38 H5 -2.8645 7.5967 4.2064 H 1 noname 0.0448 39 H6 -2.8686 4.6340 7.8052 H 1 noname 0.1292 40 H7 -0.2977 3.2884 3.5771 H 1 noname 0.0398 41 H8 -0.2608 5.0121 3.1345 H 1 noname 0.0398 42 H9 0.2731 4.4971 4.7525 H 1 noname 0.0398 43 H10 -1.1320 7.0122 2.7903 H 1 noname 0.1281 44 H11 -3.5816 2.3193 7.8560 H 1 noname 0.1377 45 H12 -4.2885 7.7278 2.9945 H 1 noname 0.0639 46 H13 -1.2649 7.0187 0.2053 H 1 noname 0.0639 47 H14 -6.2317 9.6454 -3.1273 H 1 noname 0.0578 48 H15 -5.5262 8.9657 1.3381 H 1 noname 0.0631 49 H16 -2.5026 8.2567 -1.4511 H 1 noname 0.0631 50 H17 -5.6415 11.0664 -4.9901 H 1 noname 0.0293 51 H18 -3.9347 11.0164 -4.4875 H 1 noname 0.0293 52 H19 -3.3668 9.5883 -2.5127 H 1 noname 0.1322 53 H20 -2.7028 -0.8716 6.7645 H 1 noname 0.1268 54 H21 -3.9824 -0.1686 7.3787 H 1 noname 0.1268 55 H22 -6.2556 12.0656 -2.8054 H 1 noname 0.0373 56 H23 -4.5488 12.0157 -2.3027 H 1 noname 0.0373 57 H24 -4.5548 6.5615 -4.4739 H 1 noname 0.2213 58 H25 -5.4367 15.3564 -3.6102 H 1 noname 0.2213 @BOND 1 1 20 2 2 2 30 2 3 3 32 1 4 3 57 1 5 4 32 2 6 5 33 1 7 5 58 1 8 6 33 2 9 7 14 1 10 7 17 1 11 7 19 1 12 8 15 1 13 8 18 1 14 8 39 1 15 9 16 1 16 9 21 1 17 9 43 1 18 10 18 1 19 10 22 1 20 10 44 1 21 11 20 1 22 11 22 2 23 12 22 1 24 12 53 1 25 12 54 1 26 26 13 1 27 13 30 1 28 13 52 1 29 14 15 1 30 14 16 1 31 14 34 1 32 15 35 1 33 15 36 1 34 16 37 1 35 16 38 1 36 17 18 2 37 17 20 1 38 19 40 1 39 19 41 1 40 19 42 1 41 21 23 2 42 21 24 1 43 23 27 1 44 23 45 1 45 24 28 2 46 24 46 1 47 25 27 2 48 25 28 1 49 25 30 1 50 26 29 1 51 26 32 1 52 26 47 1 53 27 48 1 54 28 49 1 55 29 31 1 56 29 50 1 57 29 51 1 58 31 33 1 59 31 55 1 60 31 56 1 @SUBSTRUCTURE 1 noname 1