@MOLECULE 91667734 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1149 -0.9694 0.6231 O.3 1 noname -0.3378 2 O2 0.7200 -1.1656 -0.8475 O.3 1 noname -0.3619 3 O3 -1.4268 -2.5128 -1.9564 O.3 1 noname -0.3873 4 O4 -4.2595 3.3553 0.1771 O.3 1 noname -0.2661 5 O5 -4.9599 3.7991 2.8299 O.3 1 noname -0.2672 6 N1 0.3285 1.6923 -1.6210 N.3 1 noname -0.2948 7 C1 -0.5001 0.9866 -0.5596 C.3 1 noname 0.0903 8 C2 -1.9607 1.6306 -0.5959 C.3 1 noname 0.0517 9 C3 -0.5713 -0.5754 -0.6708 C.3 1 noname 0.2123 10 C4 0.0990 1.0127 0.8896 C.3 1 noname 0.0025 11 C5 -1.6496 3.0347 -1.1993 C.3 1 noname -0.0285 12 C6 -2.9061 0.8996 -1.6416 C.3 1 noname -0.0387 13 C7 -0.8641 0.0813 1.5986 C.3 1 noname 0.0886 14 C8 -2.5754 1.7356 0.8197 C.2 1 noname -0.0026 15 C9 -1.4311 -1.0853 -1.8618 C.3 1 noname 0.1098 16 C10 -0.5253 2.7620 -2.2169 C.3 1 noname -0.0004 17 C11 -2.8760 -0.6265 -1.6920 C.3 1 noname -0.0207 18 C12 -2.0211 0.9705 1.8860 C.2 1 noname -0.0441 19 C13 1.6100 2.2948 -1.1409 C.3 1 noname -0.0125 20 C14 -3.6083 2.6619 1.1514 C.2 1 noname 0.0281 21 C15 -2.4115 1.1847 3.2329 C.2 1 noname -0.0511 22 C16 -3.9827 2.8943 2.5109 C.2 1 noname 0.0255 23 C17 -3.3883 2.1401 3.5320 C.2 1 noname -0.0245 24 C18 -5.5399 2.7816 -0.2022 C.3 1 noname 0.0424 25 C19 -4.4217 5.1065 3.0767 C.3 1 noname 0.0424 26 H1 0.1594 2.0174 1.3140 H 1 noname 0.0318 27 H2 1.0707 0.5493 1.0131 H 1 noname 0.0318 28 H3 -2.5019 3.4970 -1.7091 H 1 noname 0.0289 29 H4 -1.3093 3.7559 -0.4421 H 1 noname 0.0289 30 H5 -3.8920 1.0478 -1.3956 H 1 noname 0.0277 31 H6 -2.8310 1.2823 -2.6605 H 1 noname 0.0277 32 H7 -0.3460 -0.2888 2.4924 H 1 noname 0.0656 33 H8 -1.0463 -0.6620 -2.8057 H 1 noname 0.0657 34 H9 -0.9211 2.4187 -3.1770 H 1 noname 0.0431 35 H10 -0.0076 3.6982 -2.4284 H 1 noname 0.0431 36 H11 -3.4892 -0.9365 -2.5447 H 1 noname 0.0295 37 H12 -3.3249 -1.0607 -0.7863 H 1 noname 0.0295 38 H13 2.1582 2.7984 -1.9307 H 1 noname 0.0394 39 H14 1.4001 3.0410 -0.3686 H 1 noname 0.0394 40 H15 2.2826 1.5238 -0.7755 H 1 noname 0.0394 41 H16 1.0104 -0.8895 -1.7423 H 1 noname 0.2137 42 H17 -1.9574 0.6790 3.9906 H 1 noname 0.0627 43 H18 -2.0144 -2.6822 -2.7232 H 1 noname 0.2106 44 H19 -3.6569 2.2847 4.5099 H 1 noname 0.0651 45 H20 -5.9325 3.3502 -1.0543 H 1 noname 0.0535 46 H21 -6.2317 2.7697 0.6296 H 1 noname 0.0535 47 H22 -5.5216 1.7540 -0.4937 H 1 noname 0.0535 48 H23 -5.2318 5.7918 3.3260 H 1 noname 0.0535 49 H24 -3.9069 5.4619 2.1841 H 1 noname 0.0535 50 H25 -3.7176 5.0587 3.9074 H 1 noname 0.0535 @BOND 1 1 9 1 2 1 13 1 3 9 2 1 4 2 41 1 5 3 15 1 6 3 43 1 7 4 20 1 8 4 24 1 9 5 22 1 10 5 25 1 11 7 6 1 12 6 16 1 13 6 19 1 14 7 8 1 15 7 9 1 16 7 10 1 17 8 11 1 18 8 12 1 19 8 14 1 20 9 15 1 21 10 13 1 22 10 26 1 23 10 27 1 24 11 16 1 25 11 28 1 26 11 29 1 27 12 17 1 28 12 30 1 29 12 31 1 30 13 18 1 31 13 32 1 32 14 18 2 33 14 20 1 34 15 17 1 35 15 33 1 36 16 34 1 37 16 35 1 38 17 36 1 39 17 37 1 40 18 21 1 41 19 38 1 42 19 39 1 43 19 40 1 44 20 22 2 45 21 23 2 46 21 42 1 47 22 23 1 48 23 44 1 49 24 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 25 50 1 @SUBSTRUCTURE 1 noname 1