@MOLECULE 67764516 43 43 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6268 -3.8534 2.0505 O.3 1 noname -0.3900 2 O2 -0.9013 -1.4552 -2.6354 O.2 1 noname -0.2984 3 O3 0.0885 2.8688 0.1766 O.2 1 noname -0.2986 4 O4 -2.3638 -5.9533 -2.7299 O.3 1 noname -0.2189 5 O5 -0.5218 -6.4502 -1.5497 O.2 1 noname -0.2559 6 C1 -1.3602 -3.5022 1.4654 C.3 1 noname 0.0629 7 C2 -1.4675 -2.1390 0.7157 C.3 1 noname -0.0202 8 C3 -0.9733 -4.6450 0.4836 C.3 1 noname -0.0151 9 C4 -0.1417 -1.8125 -0.0542 C.3 1 noname -0.0209 10 C5 -0.3099 -3.4094 2.6134 C.3 1 noname -0.0361 11 C6 -0.2496 -0.4998 -0.6291 C.2 1 noname 0.0606 12 C7 -2.0024 -4.7993 -0.6680 C.3 1 noname 0.0362 13 C8 -0.0132 0.5987 0.1200 C.2 1 noname 0.0602 14 C9 -0.6381 -0.3998 -1.9932 C.2 1 noname 0.0833 15 C10 -0.7586 0.8435 -2.6274 C.2 1 noname 0.0595 16 C11 -0.5115 1.9593 -1.9005 C.2 1 noname 0.0593 17 C12 -0.1424 1.8488 -0.5330 C.2 1 noname 0.0828 18 C13 0.3555 0.5776 1.5412 C.3 1 noname -0.0355 19 C14 -1.5956 -5.8082 -1.6391 C.2 1 noname 0.1348 20 C15 -1.1477 0.7908 -4.0506 C.3 1 noname -0.0355 21 C16 -0.5786 3.3435 -2.4031 C.3 1 noname -0.0355 22 H1 -2.3099 -2.1439 0.0161 H 1 noname 0.0299 23 H2 -1.7624 -1.3645 1.4415 H 1 noname 0.0299 24 H3 -0.8904 -5.5863 1.0279 H 1 noname 0.0301 25 H4 0.0235 -4.4712 0.0692 H 1 noname 0.0301 26 H5 0.0602 -2.5452 -0.8259 H 1 noname 0.0318 27 H6 0.7567 -1.8510 0.5651 H 1 noname 0.0318 28 H7 0.6926 -3.2010 2.2430 H 1 noname 0.0259 29 H8 -0.5910 -2.6133 3.3070 H 1 noname 0.0259 30 H9 -0.2421 -4.3579 3.1452 H 1 noname 0.0259 31 H10 -2.9873 -5.0249 -0.2514 H 1 noname 0.0373 32 H11 -2.0928 -3.8860 -1.2618 H 1 noname 0.0373 33 H12 -2.8600 -3.1245 2.6612 H 1 noname 0.2108 34 H13 -0.3611 1.1963 2.0827 H 1 noname 0.0281 35 H14 0.3574 -0.3774 2.0188 H 1 noname 0.0281 36 H15 1.3305 0.9944 1.6441 H 1 noname 0.0281 37 H16 -2.1151 0.3075 -4.1315 H 1 noname 0.0281 38 H17 -1.2310 1.7519 -4.5412 H 1 noname 0.0281 39 H18 -0.4011 0.2216 -4.5924 H 1 noname 0.0281 40 H19 -0.8567 3.4746 -3.4517 H 1 noname 0.0281 41 H20 -1.2506 3.9266 -1.7733 H 1 noname 0.0281 42 H21 0.3944 3.7985 -2.2174 H 1 noname 0.0281 43 H22 -2.0129 -6.4650 -3.4804 H 1 noname 0.2213 @BOND 1 1 6 1 2 1 33 1 3 2 14 2 4 3 17 2 5 4 19 1 6 4 43 1 7 5 19 2 8 6 7 1 9 6 8 1 10 6 10 1 11 7 9 1 12 7 22 1 13 7 23 1 14 8 12 1 15 8 24 1 16 8 25 1 17 9 11 1 18 9 26 1 19 9 27 1 20 10 28 1 21 10 29 1 22 10 30 1 23 11 13 2 24 11 14 1 25 12 19 1 26 12 31 1 27 12 32 1 28 13 17 1 29 13 18 1 30 14 15 1 31 15 16 2 32 15 20 1 33 16 17 1 34 16 21 1 35 18 34 1 36 18 35 1 37 18 36 1 38 20 37 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 21 42 1 @SUBSTRUCTURE 1 noname 1