@MOLECULE 76961268 53 54 1 SMALL USER_CHARGES @ATOM 1 O1 1.6299 0.2657 -1.0854 O.3 1 noname -0.1999 2 O2 0.0548 0.8249 -2.5950 O.2 1 noname -0.2460 3 N1 -2.0993 -0.6903 -1.4223 N.3 1 noname -0.2877 4 N2 3.6006 3.2390 -0.1566 N.3 1 noname -0.3015 5 C1 -3.2305 -1.3509 -0.6426 C.3 1 noname -0.0007 6 C2 -2.1415 -0.9841 -2.8970 C.3 1 noname -0.0007 7 C3 -4.2855 -2.2659 -1.3808 C.3 1 noname -0.0403 8 C4 -2.3662 -2.4856 -3.2422 C.3 1 noname -0.0403 9 C5 -3.6903 -3.0332 -2.6103 C.3 1 noname -0.0509 10 C6 -0.7073 -0.6739 -0.8132 C.3 1 noname 0.1220 11 C7 -0.7093 -0.3977 0.6867 C.2 1 noname -0.0431 12 C8 0.3682 0.1968 -1.5607 C.2 1 noname 0.1517 13 C9 -0.7194 0.9456 1.2146 C.2 1 noname -0.0495 14 C10 -0.7792 -1.5091 1.6036 C.2 1 noname -0.0495 15 C11 2.4041 1.4377 -1.2939 C.3 1 noname 0.0692 16 C12 2.8035 2.0324 0.0581 C.3 1 noname 0.0224 17 C13 -0.7721 1.1810 2.6193 C.2 1 noname -0.0585 18 C14 -0.8491 -1.2925 3.0100 C.2 1 noname -0.0585 19 C15 3.9822 3.8072 1.1353 C.3 1 noname -0.0046 20 C16 2.8127 4.2167 -0.9054 C.3 1 noname -0.0046 21 C17 -0.8382 0.0558 3.4947 C.2 1 noname -0.0611 22 C18 3.6468 5.4795 -1.1300 C.3 1 noname -0.0524 23 C19 4.8067 2.7840 1.9189 C.3 1 noname -0.0524 24 H1 -3.7527 -0.5981 -0.0520 H 1 noname 0.0430 25 H2 -2.7169 -1.9587 0.1022 H 1 noname 0.0430 26 H3 -2.9211 -0.3830 -3.3650 H 1 noname 0.0430 27 H4 -1.1949 -0.6772 -3.3417 H 1 noname 0.0430 28 H5 -5.1296 -1.6577 -1.7059 H 1 noname 0.0279 29 H6 -4.7181 -2.9755 -0.6754 H 1 noname 0.0279 30 H7 -2.4025 -2.6080 -4.3247 H 1 noname 0.0279 31 H8 -1.5423 -3.0420 -2.7954 H 1 noname 0.0279 32 H9 -4.4518 -3.1248 -3.3848 H 1 noname 0.0267 33 H10 -3.4490 -4.0461 -2.2878 H 1 noname 0.0267 34 H11 -0.3019 -1.6775 -0.9779 H 1 noname 0.0628 35 H12 -0.6884 1.7380 0.5731 H 1 noname 0.0626 36 H13 -0.7786 -2.4623 1.2403 H 1 noname 0.0626 37 H14 1.8167 2.1667 -1.8522 H 1 noname 0.0586 38 H15 3.3013 1.1848 -1.8588 H 1 noname 0.0586 39 H16 1.9063 2.2853 0.6230 H 1 noname 0.0454 40 H17 3.3909 1.3034 0.6163 H 1 noname 0.0454 41 H18 -0.7628 2.1312 2.9902 H 1 noname 0.0622 42 H19 -0.9057 -2.0790 3.6570 H 1 noname 0.0622 43 H20 3.0850 4.0602 1.7002 H 1 noname 0.0427 44 H21 4.5765 4.7068 0.9752 H 1 noname 0.0427 45 H22 1.9155 4.4697 -0.3405 H 1 noname 0.0427 46 H23 2.5282 3.7931 -1.8686 H 1 noname 0.0427 47 H24 -0.8790 0.2171 4.5010 H 1 noname 0.0622 48 H25 3.0594 6.2084 -1.6883 H 1 noname 0.0243 49 H26 3.9314 5.9031 -0.1669 H 1 noname 0.0243 50 H27 4.5440 5.2265 -1.6950 H 1 noname 0.0243 51 H28 5.0912 3.2076 2.8821 H 1 noname 0.0243 52 H29 4.2124 1.8844 2.0790 H 1 noname 0.0243 53 H30 5.7039 2.5310 1.3540 H 1 noname 0.0243 @BOND 1 1 12 1 2 1 15 1 3 2 12 2 4 3 5 1 5 3 6 1 6 3 10 1 7 4 16 1 8 4 19 1 9 4 20 1 10 5 7 1 11 5 24 1 12 5 25 1 13 6 8 1 14 6 26 1 15 6 27 1 16 7 9 1 17 7 28 1 18 7 29 1 19 8 9 1 20 8 30 1 21 8 31 1 22 9 32 1 23 9 33 1 24 10 11 1 25 10 12 1 26 10 34 1 27 11 13 2 28 11 14 1 29 13 17 1 30 13 35 1 31 14 18 2 32 14 36 1 33 15 16 1 34 15 37 1 35 15 38 1 36 16 39 1 37 16 40 1 38 17 21 2 39 17 41 1 40 18 21 1 41 18 42 1 42 19 23 1 43 19 43 1 44 19 44 1 45 20 22 1 46 20 45 1 47 20 46 1 48 21 47 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 51 1 53 23 52 1 54 23 53 1 @SUBSTRUCTURE 1 noname 1