@MOLECULE DB04257 48 47 1 SMALL USER_CHARGES @ATOM 1 O1 7.0387 -6.5050 0.0000 O.2 1 noname -0.2559 2 C1 6.6383 -5.3208 0.0000 C.2 1 noname 0.1348 3 O2 7.5296 -4.3069 0.0000 O.3 1 noname -0.2189 4 C2 5.2067 -5.0343 0.0000 C.3 1 noname 0.0335 5 C3 4.9897 -3.5197 0.0000 C.3 1 noname -0.0439 6 C4 3.4895 -3.2195 0.0000 C.3 1 noname -0.0528 7 C5 3.2725 -1.7049 0.0000 C.3 1 noname -0.0533 8 C6 1.7722 -1.4047 0.0000 C.3 1 noname -0.0530 9 C7 1.5553 0.1099 0.0000 C.3 1 noname -0.0498 10 C8 0.0550 0.4101 0.0000 C.3 1 noname -0.0350 11 C9 -0.1478 1.8257 0.0000 C.2 1 noname -0.0885 12 C10 -1.3823 2.3206 0.0000 C.2 1 noname -0.0885 13 C11 -2.5068 1.4372 0.0000 C.3 1 noname -0.0350 14 C12 -3.7989 2.2565 0.0000 C.3 1 noname -0.0498 15 C13 -5.0021 1.3113 0.0000 C.3 1 noname -0.0530 16 C14 -6.2943 2.1306 0.0000 C.3 1 noname -0.0535 17 C15 -7.4974 1.1854 0.0000 C.3 1 noname -0.0561 18 C16 -8.7896 2.0047 0.0000 C.3 1 noname -0.0654 19 H1 7.7409 -4.0666 0.9051 H 1 noname 0.2213 20 H2 4.8234 -5.4218 -0.9440 H 1 noname 0.0372 21 H3 4.8234 -5.4218 0.9440 H 1 noname 0.0372 22 H4 5.3856 -3.1452 0.9440 H 1 noname 0.0272 23 H5 5.3856 -3.1452 -0.9440 H 1 noname 0.0272 24 H6 3.0936 -3.5941 -0.9440 H 1 noname 0.0267 25 H7 3.0936 -3.5941 0.9440 H 1 noname 0.0267 26 H8 3.6683 -1.3304 0.9440 H 1 noname 0.0266 27 H9 3.6683 -1.3304 -0.9440 H 1 noname 0.0266 28 H10 1.3764 -1.7792 -0.9440 H 1 noname 0.0267 29 H11 1.3764 -1.7792 0.9440 H 1 noname 0.0267 30 H12 1.9511 0.4845 0.9440 H 1 noname 0.0270 31 H13 1.9511 0.4845 -0.9440 H 1 noname 0.0270 32 H14 -0.3583 0.0549 -0.9440 H 1 noname 0.0309 33 H15 -0.3583 0.0549 0.9440 H 1 noname 0.0309 34 H16 0.6655 2.5514 0.0000 H 1 noname 0.0572 35 H17 -1.4690 3.4072 0.0000 H 1 noname 0.0572 36 H18 -2.4534 0.8948 -0.9440 H 1 noname 0.0309 37 H19 -2.4534 0.8948 0.9440 H 1 noname 0.0309 38 H20 -3.8264 2.8008 0.9440 H 1 noname 0.0270 39 H21 -3.8264 2.8008 -0.9440 H 1 noname 0.0270 40 H22 -4.9746 0.7670 -0.9440 H 1 noname 0.0266 41 H23 -4.9746 0.7670 0.9440 H 1 noname 0.0266 42 H24 -6.3217 2.6749 0.9440 H 1 noname 0.0266 43 H25 -6.3217 2.6749 -0.9440 H 1 noname 0.0266 44 H26 -7.4699 0.6411 -0.9440 H 1 noname 0.0264 45 H27 -7.4699 0.6411 0.9440 H 1 noname 0.0264 46 H28 -9.0964 2.1992 1.0277 H 1 noname 0.0230 47 H29 -8.6199 2.9508 -0.5138 H 1 noname 0.0230 48 H30 -9.5730 1.4476 -0.5138 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 2 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 3 19 1 19 4 20 1 20 4 21 1 21 5 22 1 22 5 23 1 23 6 24 1 24 6 25 1 25 7 26 1 26 7 27 1 27 8 28 1 28 8 29 1 29 9 30 1 30 9 31 1 31 10 32 1 32 10 33 1 33 11 34 1 34 12 35 1 35 13 36 1 36 13 37 1 37 14 38 1 38 14 39 1 39 15 40 1 40 15 41 1 41 16 42 1 42 16 43 1 43 17 44 1 44 17 45 1 45 18 46 1 46 18 47 1 47 18 48 1 @SUBSTRUCTURE 1 noname 1