@MOLECULE 91617737 58 63 1 SMALL USER_CHARGES @ATOM 1 O1 2.0638 3.1272 -1.2975 O.3 1 noname -0.3611 2 O2 4.2370 -0.3701 6.2531 O.3 1 noname -0.3880 3 N1 1.0188 2.7526 0.6250 N.3 1 noname -0.2749 4 C1 1.1837 0.6115 2.1043 C.3 1 noname -0.0099 5 C2 1.3224 0.1244 3.6424 C.3 1 noname -0.0257 6 C3 2.7169 0.4671 4.3732 C.3 1 noname 0.0042 7 C4 2.4842 0.1934 1.2805 C.3 1 noname -0.0250 8 C5 2.3820 0.8034 -0.1946 C.3 1 noname 0.0108 9 C6 3.8877 -0.0150 3.4685 C.3 1 noname -0.0442 10 C7 3.8298 0.5154 2.0254 C.3 1 noname -0.0485 11 C8 0.9292 2.1637 1.9831 C.3 1 noname 0.0070 12 C9 -0.0229 -0.1171 1.3526 C.3 1 noname -0.0458 13 C10 2.8162 1.9537 4.8461 C.3 1 noname -0.0378 14 C11 0.1027 0.4677 4.5645 C.3 1 noname -0.0486 15 C12 2.8818 -0.0700 5.8625 C.3 1 noname 0.0810 16 C13 2.2642 2.3767 -0.0894 C.3 1 noname 0.1161 17 C14 1.7377 2.0524 5.9210 C.3 1 noname -0.0173 18 C15 1.1719 0.1525 -0.9400 C.3 1 noname -0.0437 19 C16 -0.1714 0.1992 -0.1665 C.3 1 noname -0.0520 20 C17 0.2754 1.7529 5.4264 C.3 1 noname -0.0463 21 C18 2.3815 1.0263 6.7007 C.2 1 noname -0.0634 22 C19 3.5662 0.4057 -1.1124 C.3 1 noname -0.0556 23 C20 0.9532 4.2136 0.5220 C.3 1 noname 0.0243 24 C21 1.5227 4.4003 -0.8891 C.3 1 noname 0.0616 25 C22 2.6421 1.1820 8.0081 C.2 1 noname -0.0789 26 H1 1.2630 -0.9720 3.6058 H 1 noname 0.0315 27 H2 2.4956 -0.9101 1.2053 H 1 noname 0.0316 28 H3 3.9010 -1.1130 3.4445 H 1 noname 0.0273 29 H4 4.8478 0.3334 3.8556 H 1 noname 0.0273 30 H5 4.0142 1.5870 2.0759 H 1 noname 0.0270 31 H6 4.6697 0.0457 1.4917 H 1 noname 0.0270 32 H7 -0.0331 2.4292 2.4419 H 1 noname 0.0437 33 H8 1.6984 2.6598 2.4901 H 1 noname 0.0437 34 H9 -0.9692 0.1686 1.8090 H 1 noname 0.0273 35 H10 0.0498 -1.2061 1.4411 H 1 noname 0.0273 36 H11 2.7923 2.7741 4.1784 H 1 noname 0.0279 37 H12 3.7778 2.0703 5.3458 H 1 noname 0.0279 38 H13 -0.7983 0.5556 3.9575 H 1 noname 0.0270 39 H14 0.0225 -0.3574 5.2723 H 1 noname 0.0270 40 H15 2.2844 -0.9636 6.0429 H 1 noname 0.0654 41 H16 3.1933 2.7592 0.3860 H 1 noname 0.0784 42 H17 1.8042 3.0561 6.3419 H 1 noname 0.0349 43 H18 1.0473 0.6265 -1.9136 H 1 noname 0.0274 44 H19 1.4194 -0.9039 -1.0444 H 1 noname 0.0274 45 H20 -0.8743 -0.5019 -0.6166 H 1 noname 0.0267 46 H21 -0.5298 1.2264 -0.2336 H 1 noname 0.0267 47 H22 -0.3962 1.7084 6.2838 H 1 noname 0.0273 48 H23 -0.0138 2.6152 4.8256 H 1 noname 0.0273 49 H24 3.4302 0.8549 -2.0962 H 1 noname 0.0237 50 H25 3.6017 -0.6793 -1.2101 H 1 noname 0.0237 51 H26 4.4995 0.7620 -0.6763 H 1 noname 0.0237 52 H27 -0.0889 4.5326 0.5384 H 1 noname 0.0455 53 H28 1.5753 4.6754 1.2887 H 1 noname 0.0455 54 H29 0.7212 4.6894 -1.5690 H 1 noname 0.0580 55 H30 2.2862 5.1773 -0.8517 H 1 noname 0.0580 56 H31 4.6016 -1.0619 5.6624 H 1 noname 0.2109 57 H32 3.1773 0.5108 8.4965 H 1 noname 0.0538 58 H33 2.3692 2.0089 8.4775 H 1 noname 0.0538 @BOND 1 1 16 1 2 1 24 1 3 15 2 1 4 2 56 1 5 3 11 1 6 3 16 1 7 3 23 1 8 4 5 1 9 4 7 1 10 4 11 1 11 4 12 1 12 5 6 1 13 5 14 1 14 5 26 1 15 6 9 1 16 6 13 1 17 6 15 1 18 7 8 1 19 7 10 1 20 7 27 1 21 8 16 1 22 8 18 1 23 8 22 1 24 9 10 1 25 9 28 1 26 9 29 1 27 10 30 1 28 10 31 1 29 11 32 1 30 11 33 1 31 12 19 1 32 12 34 1 33 12 35 1 34 13 17 1 35 13 36 1 36 13 37 1 37 14 20 1 38 14 38 1 39 14 39 1 40 15 21 1 41 15 40 1 42 16 41 1 43 17 20 1 44 17 21 1 45 17 42 1 46 18 19 1 47 18 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 20 47 1 52 20 48 1 53 21 25 2 54 22 49 1 55 22 50 1 56 22 51 1 57 23 24 1 58 23 52 1 59 23 53 1 60 24 54 1 61 24 55 1 62 25 57 1 63 25 58 1 @SUBSTRUCTURE 1 noname 1