@MOLECULE 56841761 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4047 0.1935 -1.8562 O.3 1 noname -0.1936 2 O2 1.4600 -1.4601 -3.3338 O.3 1 noname -0.3745 3 O3 1.5557 0.6831 -0.7001 O.2 1 noname -0.2402 4 N1 -2.7706 -0.0541 -0.1169 N.3 1 noname -0.3055 5 C1 -0.8953 1.6685 0.1802 C.3 1 noname -0.0012 6 C2 -2.2993 1.7057 -1.9296 C.3 1 noname -0.0012 7 C3 -0.8368 1.4852 -1.3916 C.3 1 noname 0.0755 8 C4 -1.2339 3.1580 0.4937 C.3 1 noname -0.0467 9 C5 -2.7025 3.1941 -1.6804 C.3 1 noname -0.0467 10 C6 -1.9329 0.7102 0.8494 C.3 1 noname 0.0033 11 C7 -3.3250 0.7416 -1.2493 C.3 1 noname 0.0033 12 C8 -2.5156 3.6954 -0.2141 C.3 1 noname -0.0525 13 C9 2.9807 -1.4395 -1.4060 C.3 1 noname 0.0016 14 C10 1.5080 -1.4165 -1.9116 C.3 1 noname 0.1778 15 C11 3.9073 -0.3194 -1.9618 C.3 1 noname -0.0468 16 C12 3.8336 -2.6788 -1.7694 C.3 1 noname -0.0468 17 C13 0.9125 -0.0998 -1.4321 C.2 1 noname 0.1603 18 C14 5.2710 -0.7283 -1.4263 C.3 1 noname -0.0529 19 C15 5.2823 -2.2606 -1.4907 C.3 1 noname -0.0529 20 C16 -3.8637 -0.7105 0.5985 C.3 1 noname -0.0133 21 C17 0.6334 -2.5309 -1.3127 C.2 1 noname -0.0368 22 C18 -0.0590 -3.3972 -2.1507 C.2 1 noname -0.0453 23 C19 0.5352 -2.6717 0.0667 C.2 1 noname -0.0453 24 C20 -0.8494 -4.4043 -1.6094 C.2 1 noname -0.0574 25 C21 -0.2552 -3.6788 0.6080 C.2 1 noname -0.0574 26 C22 -0.9475 -4.5451 -0.2300 C.2 1 noname -0.0608 27 H1 0.0775 1.4647 0.6370 H 1 noname 0.0342 28 H2 -2.3224 1.5182 -3.0037 H 1 noname 0.0342 29 H3 -0.1802 2.2423 -1.8463 H 1 noname 0.0616 30 H4 -1.3318 3.2893 1.5713 H 1 noname 0.0271 31 H5 -0.4045 3.7438 0.0974 H 1 noname 0.0271 32 H6 -3.7372 3.3465 -1.9874 H 1 noname 0.0271 33 H7 -2.0210 3.7909 -2.2866 H 1 noname 0.0271 34 H8 -2.5779 1.2819 1.5166 H 1 noname 0.0434 35 H9 -1.4331 -0.0306 1.4735 H 1 noname 0.0434 36 H10 -4.1869 1.3127 -0.9044 H 1 noname 0.0434 37 H11 -3.7119 0.0188 -1.9676 H 1 noname 0.0434 38 H12 -3.3939 3.4312 0.3749 H 1 noname 0.0267 39 H13 -2.5071 4.7853 -0.2016 H 1 noname 0.0267 40 H14 3.0109 -1.3782 -0.3182 H 1 noname 0.0341 41 H15 3.6192 0.6385 -1.5289 H 1 noname 0.0271 42 H16 3.8916 -0.3356 -3.0516 H 1 noname 0.0271 43 H17 3.5635 -3.5096 -1.1176 H 1 noname 0.0271 44 H18 3.7212 -2.8904 -2.8327 H 1 noname 0.0271 45 H19 5.3649 -0.4075 -0.3888 H 1 noname 0.0267 46 H20 6.0932 -0.2782 -1.9825 H 1 noname 0.0267 47 H21 5.5976 -2.6625 -0.5278 H 1 noname 0.0267 48 H22 5.9157 -2.6395 -2.2928 H 1 noname 0.0267 49 H23 -4.4766 -1.2697 -0.1084 H 1 noname 0.0394 50 H24 -4.4765 0.0418 1.0950 H 1 noname 0.0394 51 H25 -3.4528 -1.3931 1.3424 H 1 noname 0.0394 52 H26 1.9317 -0.6833 -3.7005 H 1 noname 0.2120 53 H27 0.0130 -3.2938 -3.1629 H 1 noname 0.0626 54 H28 1.0433 -2.0360 0.6817 H 1 noname 0.0626 55 H29 -1.3575 -5.0400 -2.2244 H 1 noname 0.0622 56 H30 -0.3272 -3.7821 1.6202 H 1 noname 0.0622 57 H31 -1.5276 -5.2841 0.1672 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 17 1 3 2 14 1 4 2 52 1 5 3 17 2 6 4 10 1 7 4 11 1 8 4 20 1 9 5 7 1 10 5 8 1 11 5 10 1 12 5 27 1 13 6 7 1 14 6 9 1 15 6 11 1 16 6 28 1 17 7 29 1 18 8 12 1 19 8 30 1 20 8 31 1 21 9 12 1 22 9 32 1 23 9 33 1 24 10 34 1 25 10 35 1 26 11 36 1 27 11 37 1 28 12 38 1 29 12 39 1 30 13 14 1 31 13 15 1 32 13 16 1 33 13 40 1 34 14 17 1 35 14 21 1 36 15 18 1 37 15 41 1 38 15 42 1 39 16 19 1 40 16 43 1 41 16 44 1 42 18 19 1 43 18 45 1 44 18 46 1 45 19 47 1 46 19 48 1 47 20 49 1 48 20 50 1 49 20 51 1 50 21 22 2 51 21 23 1 52 22 24 1 53 22 53 1 54 23 25 2 55 23 54 1 56 24 26 2 57 24 55 1 58 25 26 1 59 25 56 1 60 26 57 1 @SUBSTRUCTURE 1 noname 1