@MOLECULE DB01526 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 -2.4387 0.5249 -1.0659 O.3 1 noname -0.3889 2 C1 -1.0982 0.5411 -0.6048 C.3 1 noname 0.0725 3 C2 -0.8402 -0.6823 0.1220 C.2 1 noname -0.0596 4 C3 -0.8180 1.8350 0.2068 C.3 1 noname -0.0225 5 C4 -0.0496 -0.7773 1.2097 C.2 1 noname -0.0622 6 C5 0.5051 1.7028 1.0214 C.3 1 noname -0.0411 7 C6 0.6570 0.3844 1.8582 C.3 1 noname -0.0083 8 C7 0.2374 -2.1439 1.5974 C.3 1 noname -0.0311 9 C8 2.2033 0.0890 1.9535 C.3 1 noname -0.0291 10 C9 0.0557 0.6869 3.2581 C.3 1 noname -0.0556 11 C10 1.7090 -2.3803 1.0989 C.3 1 noname -0.0461 12 C11 2.7766 -1.3664 1.6388 C.3 1 noname -0.0340 13 C12 3.2111 0.8521 2.8878 C.3 1 noname -0.0487 14 C13 3.9444 -1.0442 0.6328 C.3 1 noname -0.0303 15 C14 4.5819 1.0114 2.1506 C.3 1 noname -0.0448 16 C15 5.0756 -0.1984 1.2569 C.3 1 noname -0.0034 17 C16 4.7095 -2.0152 -0.2805 C.3 1 noname -0.0471 18 C17 5.6858 0.2456 -0.0879 C.3 1 noname 0.0598 19 C18 5.9705 -1.1691 2.0302 C.3 1 noname -0.0569 20 C19 5.6600 -1.0209 -0.9618 C.3 1 noname -0.0262 21 O2 7.0307 0.6538 0.1143 O.3 1 noname -0.3924 22 H1 -3.0356 0.5177 -0.3141 H 1 noname 0.2108 23 H2 -0.4476 0.4969 -1.4783 H 1 noname 0.0645 24 H3 -1.2871 -1.6292 -0.1809 H 1 noname 0.0602 25 H4 -0.6554 2.6276 -0.5236 H 1 noname 0.0296 26 H5 -1.6241 1.9223 0.9353 H 1 noname 0.0296 27 H6 1.3001 1.6698 0.2764 H 1 noname 0.0276 28 H7 0.4759 2.5113 1.7518 H 1 noname 0.0276 29 H8 0.2209 -2.1700 2.6870 H 1 noname 0.0313 30 H9 -0.4396 -2.7797 1.0268 H 1 noname 0.0313 31 H10 2.1458 0.7458 1.0856 H 1 noname 0.0314 32 H11 -0.1639 -0.2503 3.7695 H 1 noname 0.0239 33 H12 0.7723 1.2617 3.8448 H 1 noname 0.0239 34 H13 -0.8632 1.2617 3.1424 H 1 noname 0.0239 35 H14 2.0008 -3.3503 1.5014 H 1 noname 0.0273 36 H15 1.6801 -2.2241 0.0205 H 1 noname 0.0273 37 H16 3.1149 -1.9124 2.5195 H 1 noname 0.0309 38 H17 2.8126 1.8566 3.0297 H 1 noname 0.0270 39 H18 3.3913 0.2103 3.7502 H 1 noname 0.0270 40 H19 3.2327 -0.6072 -0.0677 H 1 noname 0.0312 41 H20 4.4304 1.8381 1.4567 H 1 noname 0.0273 42 H21 5.3188 1.0981 2.9491 H 1 noname 0.0273 43 H22 5.2951 -2.6947 0.3387 H 1 noname 0.0270 44 H23 4.0221 -2.4135 -1.0268 H 1 noname 0.0270 45 H24 5.2113 1.1173 -0.5385 H 1 noname 0.0605 46 H25 5.8309 -1.0177 3.1006 H 1 noname 0.0237 47 H26 5.7047 -2.1938 1.7705 H 1 noname 0.0237 48 H27 7.0133 -0.9873 1.7705 H 1 noname 0.0237 49 H28 6.6589 -1.4563 -0.9329 H 1 noname 0.0293 50 H29 5.2121 -0.7476 -1.9172 H 1 noname 0.0293 51 H30 7.2105 0.7084 1.0558 H 1 noname 0.2104 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 18 20 1 25 1 22 1 26 2 23 1 27 3 24 1 28 4 25 1 29 4 26 1 30 6 27 1 31 6 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 21 51 1 @SUBSTRUCTURE 1 noname 1