@MOLECULE 76967878 70 72 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0295 -5.3519 2.3994 O.3 1 noname -0.2047 2 O2 1.6679 -6.7324 1.8777 O.2 1 noname -0.2519 3 O3 -1.7425 -2.1658 1.9552 O.3 1 noname -0.3954 4 O4 -0.0815 -4.2262 5.1870 O.3 1 noname -0.3954 5 O5 0.8775 -1.1031 1.5396 O.3 1 noname -0.3954 6 C1 -1.6341 -8.3142 5.2958 C.3 1 noname -0.0221 7 C2 -0.4614 -7.4971 4.5310 C.3 1 noname -0.0203 8 C3 -1.8827 -7.4530 6.6742 C.3 1 noname -0.0145 9 C4 -0.1971 -7.8250 2.9800 C.3 1 noname 0.0569 10 C5 -2.9630 -8.2277 4.3459 C.3 1 noname -0.0469 11 C6 0.8357 -7.4792 5.4099 C.3 1 noname -0.0451 12 C7 -0.6687 -7.0263 7.4322 C.2 1 noname -0.0716 13 C8 -1.5480 -8.0460 2.1773 C.3 1 noname -0.0381 14 C9 -2.8330 -7.6123 2.9189 C.3 1 noname -0.0517 15 C10 0.6491 -6.8540 6.8125 C.3 1 noname -0.0314 16 C11 -2.9171 -8.1674 7.6288 C.3 1 noname -0.0450 17 C12 -1.2609 -9.8977 5.6198 C.3 1 noname -0.0588 18 C13 -3.1962 -7.3440 8.9075 C.3 1 noname -0.0403 19 C14 -1.8806 -6.8689 9.6419 C.3 1 noname 0.0034 20 C15 0.6897 -9.1208 2.7423 C.3 1 noname -0.0499 21 C16 -0.7358 -6.6874 8.7390 C.2 1 noname -0.0733 22 C17 0.5324 -6.6195 2.3793 C.2 1 noname 0.1434 23 C18 -2.2330 -5.4861 10.3188 C.3 1 noname -0.0526 24 C19 -1.4214 -7.8438 10.6697 C.2 1 noname -0.0890 25 C20 0.5630 -4.0802 2.0259 C.3 1 noname 0.0686 26 C21 -1.0152 -9.1081 10.4323 C.2 1 noname -0.0952 27 C22 0.3259 -2.9687 3.1216 C.3 1 noname 0.0636 28 C23 1.1607 -1.6846 2.8006 C.3 1 noname 0.0555 29 C24 -1.2020 -2.5897 3.2031 C.3 1 noname 0.0555 30 C25 0.8706 -3.4615 4.5001 C.3 1 noname 0.0555 31 H1 -0.8256 -6.4637 4.5337 H 1 noname 0.0319 32 H2 -2.3504 -6.5033 6.3746 H 1 noname 0.0354 33 H3 -3.7998 -7.7220 4.8357 H 1 noname 0.0272 34 H4 -3.3227 -9.2545 4.1754 H 1 noname 0.0272 35 H5 1.2012 -8.4806 5.5263 H 1 noname 0.0273 36 H6 1.6315 -6.9173 4.9134 H 1 noname 0.0273 37 H7 -1.6979 -9.1029 1.9208 H 1 noname 0.0277 38 H8 -1.5295 -7.5291 1.2061 H 1 noname 0.0277 39 H9 -3.6837 -7.9486 2.3191 H 1 noname 0.0267 40 H10 -2.8791 -6.5216 2.9689 H 1 noname 0.0267 41 H11 0.8463 -5.7959 6.7743 H 1 noname 0.0312 42 H12 1.4222 -7.3010 7.4449 H 1 noname 0.0312 43 H13 -3.8793 -8.3196 7.1200 H 1 noname 0.0273 44 H14 -2.5606 -9.1525 7.9297 H 1 noname 0.0273 45 H15 -2.0695 -10.3732 6.1586 H 1 noname 0.0236 46 H16 -1.1597 -10.4754 4.7112 H 1 noname 0.0236 47 H17 -0.3733 -10.0361 6.2150 H 1 noname 0.0236 48 H18 -3.8304 -7.9172 9.5902 H 1 noname 0.0279 49 H19 -3.8010 -6.4960 8.5672 H 1 noname 0.0279 50 H20 0.8866 -9.2554 1.6734 H 1 noname 0.0241 51 H21 0.1858 -10.0247 3.0835 H 1 noname 0.0241 52 H22 1.6607 -9.0660 3.2427 H 1 noname 0.0241 53 H23 0.0706 -6.2982 9.1769 H 1 noname 0.0584 54 H24 -1.4002 -5.0611 10.8905 H 1 noname 0.0242 55 H25 -3.0787 -5.5986 11.0051 H 1 noname 0.0242 56 H26 -2.5193 -4.7540 9.5577 H 1 noname 0.0242 57 H27 -1.3518 -7.5513 11.6192 H 1 noname 0.0578 58 H28 0.1485 -3.7773 1.0553 H 1 noname 0.0581 59 H29 1.6370 -4.2038 1.8673 H 1 noname 0.0581 60 H30 -0.6977 -9.6902 11.1736 H 1 noname 0.0534 61 H31 -1.0013 -9.4854 9.5186 H 1 noname 0.0534 62 H32 1.0660 -2.6321 5.1806 H 1 noname 0.0571 63 H33 1.7943 -4.0397 4.3938 H 1 noname 0.0571 64 H34 -1.8085 -3.4396 3.5229 H 1 noname 0.0571 65 H35 -1.3664 -1.7805 3.9198 H 1 noname 0.0571 66 H36 0.9723 -0.9107 3.5482 H 1 noname 0.0571 67 H37 2.2316 -1.8978 2.8201 H 1 noname 0.0571 68 H38 1.4476 -0.3076 1.5319 H 1 noname 0.2100 69 H39 0.3010 -4.2134 6.0934 H 1 noname 0.2100 70 H40 -2.6906 -1.9448 2.0680 H 1 noname 0.2100 @BOND 1 1 22 1 2 1 25 1 3 2 22 2 4 3 29 1 5 3 70 1 6 4 30 1 7 4 69 1 8 5 28 1 9 5 68 1 10 6 7 1 11 6 8 1 12 6 10 1 13 6 17 1 14 7 9 1 15 7 11 1 16 7 31 1 17 8 12 1 18 8 16 1 19 8 32 1 20 9 13 1 21 9 20 1 22 9 22 1 23 10 14 1 24 10 33 1 25 10 34 1 26 11 15 1 27 11 35 1 28 11 36 1 29 12 15 1 30 12 21 2 31 13 14 1 32 13 37 1 33 13 38 1 34 14 39 1 35 14 40 1 36 15 41 1 37 15 42 1 38 16 18 1 39 16 43 1 40 16 44 1 41 17 45 1 42 17 46 1 43 17 47 1 44 18 19 1 45 18 48 1 46 18 49 1 47 19 21 1 48 19 23 1 49 19 24 1 50 20 50 1 51 20 51 1 52 20 52 1 53 21 53 1 54 23 54 1 55 23 55 1 56 23 56 1 57 24 26 2 58 24 57 1 59 25 27 1 60 25 58 1 61 25 59 1 62 26 60 1 63 26 61 1 64 27 28 1 65 27 29 1 66 27 30 1 67 28 66 1 68 28 67 1 69 29 64 1 70 29 65 1 71 30 62 1 72 30 63 1 @SUBSTRUCTURE 1 noname 1