@MOLECULE 76957758 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8397 -1.4350 -0.3603 O.3 1 noname -0.2032 2 O2 1.1165 -5.7576 -3.0449 O.2 1 noname -0.2994 3 O3 -0.3220 -2.0026 1.2352 O.2 1 noname -0.2549 4 O4 -2.0257 1.2757 0.7110 O.3 1 noname -0.2723 5 O5 1.8235 3.8255 0.0407 O.3 1 noname -0.2741 6 O6 4.1264 1.6269 -1.2865 O.2 1 noname -0.3001 7 C1 -2.1258 -3.6090 -1.4755 C.3 1 noname -0.0259 8 C2 -0.9022 -4.5169 -1.2277 C.3 1 noname -0.0439 9 C3 -2.5984 -2.6618 -0.3397 C.3 1 noname 0.0649 10 C4 0.3985 -3.8701 -1.7536 C.3 1 noname 0.0061 11 C5 2.8896 -4.6663 -2.0960 C.3 1 noname 0.0063 12 C6 1.4354 -4.7962 -2.2971 C.2 1 noname 0.1325 13 C7 3.5338 -3.3212 -2.4312 C.3 1 noname -0.0429 14 C8 3.8507 -2.6884 -1.0746 C.3 1 noname -0.0343 15 C9 -4.0610 -2.3117 -0.6157 C.3 1 noname -0.0380 16 C10 0.0386 0.0530 0.1981 C.2 1 noname 0.0181 17 C11 1.4538 0.1079 -0.1025 C.2 1 noname 0.0609 18 C12 3.2517 -1.3843 -1.0039 C.2 1 noname -0.0691 19 C13 -0.7027 -1.1671 0.3701 C.2 1 noname 0.0982 20 C14 2.1519 -1.1250 -0.2731 C.2 1 noname -0.0290 21 C15 2.0823 1.4016 -0.1649 C.2 1 noname 0.0086 22 C16 -0.6923 1.2486 0.4093 C.2 1 noname 0.0734 23 C17 1.3041 2.5630 0.0601 C.2 1 noname 0.0655 24 C18 -0.0630 2.4903 0.3457 C.2 1 noname 0.0127 25 C19 3.4283 1.6775 -0.2892 C.2 1 noname 0.1003 26 H1 -2.9652 -4.2154 -1.8157 H 1 noname 0.0293 27 H2 -1.8750 -2.9418 -2.3001 H 1 noname 0.0293 28 H3 -1.0560 -5.4766 -1.7211 H 1 noname 0.0272 29 H4 -0.8101 -4.7542 -0.1679 H 1 noname 0.0272 30 H5 -2.5730 -3.1621 0.6388 H 1 noname 0.0606 31 H6 0.1529 -3.1188 -2.5042 H 1 noname 0.0346 32 H7 0.8516 -3.2540 -0.9770 H 1 noname 0.0346 33 H8 3.1412 -4.9446 -1.0726 H 1 noname 0.0346 34 H9 3.3326 -5.4452 -2.7166 H 1 noname 0.0346 35 H10 2.8162 -2.6975 -2.9643 H 1 noname 0.0274 36 H11 4.4590 -3.4251 -2.9981 H 1 noname 0.0274 37 H12 3.4500 -3.3159 -0.2785 H 1 noname 0.0310 38 H13 4.9377 -2.6281 -1.0214 H 1 noname 0.0310 39 H14 -4.6605 -3.2220 -0.6063 H 1 noname 0.0257 40 H15 -4.4230 -1.6303 0.1542 H 1 noname 0.0257 41 H16 -4.1421 -1.8333 -1.5917 H 1 noname 0.0257 42 H17 3.6850 -0.6704 -1.5357 H 1 noname 0.0576 43 H18 1.7815 -1.9354 0.1980 H 1 noname 0.0626 44 H19 -0.5969 3.3530 0.5265 H 1 noname 0.0678 45 H20 3.9022 1.9616 0.5681 H 1 noname 0.1099 46 H21 -2.3186 2.2053 0.8132 H 1 noname 0.2182 47 H22 1.1115 4.4745 0.2201 H 1 noname 0.2182 @BOND 1 1 9 1 2 1 19 1 3 2 12 2 4 3 19 2 5 4 22 1 6 4 46 1 7 5 23 1 8 5 47 1 9 6 25 2 10 7 8 1 11 7 9 1 12 7 26 1 13 7 27 1 14 8 10 1 15 8 28 1 16 8 29 1 17 9 15 1 18 9 30 1 19 10 12 1 20 10 31 1 21 10 32 1 22 11 12 1 23 11 13 1 24 11 33 1 25 11 34 1 26 13 14 1 27 13 35 1 28 13 36 1 29 14 18 1 30 14 37 1 31 14 38 1 32 15 39 1 33 15 40 1 34 15 41 1 35 16 17 1 36 16 19 1 37 16 22 2 38 17 20 1 39 17 21 2 40 18 20 2 41 18 42 1 42 20 43 1 43 21 23 1 44 21 25 1 45 22 24 1 46 23 24 2 47 24 44 1 48 25 45 1 @SUBSTRUCTURE 1 noname 1