@MOLECULE DB07172 53 52 1 SMALL USER_CHARGES @ATOM 1 O1 -10.3302 1.2867 0.5652 O.2 1 noname -0.2559 2 C1 -9.2968 1.0452 -0.0953 C.2 1 noname 0.1348 3 O2 -9.3876 0.7691 -1.4137 O.3 1 noname -0.2189 4 C2 -7.9917 1.0617 0.5590 C.3 1 noname 0.0336 5 C3 -6.9033 0.7362 -0.4659 C.3 1 noname -0.0412 6 C4 -5.5357 0.7535 0.2197 C.3 1 noname -0.0228 7 C5 -4.4472 0.4280 -0.8051 C.3 1 noname 0.0725 8 O3 -4.6847 -0.8594 -1.3551 O.3 1 noname -0.3889 9 C6 -3.1690 0.4442 -0.1643 C.2 1 noname -0.0592 10 C7 -2.0695 0.1872 -0.8671 C.2 1 noname -0.0631 11 C8 -0.8806 0.2022 -0.2711 C.2 1 noname -0.0693 12 C9 0.2189 -0.0548 -0.9739 C.2 1 noname -0.0754 13 C10 0.1228 -0.3472 -2.3704 C.3 1 noname -0.0166 14 C11 1.4301 -0.5863 -2.8984 C.2 1 noname -0.0844 15 C12 1.5837 -0.8792 -4.1866 C.2 1 noname -0.0844 16 C13 0.4415 -0.9551 -5.0437 C.3 1 noname -0.0169 17 C14 0.8622 -1.2820 -6.3707 C.2 1 noname -0.0844 18 C15 -0.0377 -1.4058 -7.3422 C.2 1 noname -0.0844 19 C16 -1.4261 -1.2119 -7.0596 C.3 1 noname -0.0169 20 C17 -2.1865 -1.3977 -8.2563 C.2 1 noname -0.0860 21 C18 -3.5097 -1.2656 -8.2306 C.2 1 noname -0.0871 22 C19 -4.1719 -0.9378 -7.0063 C.3 1 noname -0.0379 23 C20 -5.6795 -0.8464 -7.2505 C.3 1 noname -0.0619 24 H1 -9.3964 -0.1823 -1.5415 H 1 noname 0.2213 25 H2 -7.8355 2.0882 0.8903 H 1 noname 0.0372 26 H3 -8.0112 0.2509 1.2872 H 1 noname 0.0372 27 H4 -7.0773 -0.2882 -0.7951 H 1 noname 0.0273 28 H5 -6.9016 1.5491 -1.1920 H 1 noname 0.0273 29 H6 -5.3616 1.7779 0.5490 H 1 noname 0.0296 30 H7 -5.5374 -0.0595 0.9458 H 1 noname 0.0296 31 H8 -4.4117 1.1325 -1.6361 H 1 noname 0.0645 32 H9 -4.8019 -1.4943 -0.6446 H 1 noname 0.2108 33 H10 -3.0280 0.6595 0.8949 H 1 noname 0.0602 34 H11 -2.1427 -0.0357 -1.9316 H 1 noname 0.0620 35 H12 -0.8073 0.4251 0.7933 H 1 noname 0.0619 36 H13 1.1614 -0.0268 -0.4271 H 1 noname 0.0579 37 H14 -0.4282 -1.2835 -2.4586 H 1 noname 0.0353 38 H15 -0.2525 0.5539 -2.8555 H 1 noname 0.0353 39 H16 2.3396 -0.5438 -2.2991 H 1 noname 0.0575 40 H17 2.6051 -1.0503 -4.5265 H 1 noname 0.0575 41 H18 -0.1622 -1.7910 -4.6901 H 1 noname 0.0353 42 H19 0.0135 0.0464 -5.0870 H 1 noname 0.0353 43 H20 1.9033 -1.4421 -6.6511 H 1 noname 0.0575 44 H21 0.3473 -1.6561 -8.3307 H 1 noname 0.0575 45 H22 -1.7212 -2.0053 -6.3729 H 1 noname 0.0353 46 H23 -1.5454 -0.1680 -6.7698 H 1 noname 0.0353 47 H24 -1.7429 -1.6483 -9.2199 H 1 noname 0.0575 48 H25 -4.0308 -1.4198 -9.1755 H 1 noname 0.0572 49 H26 -3.9905 -1.7812 -6.3401 H 1 noname 0.0307 50 H27 -3.8147 0.0562 -6.7369 H 1 noname 0.0307 51 H28 -6.2013 -0.8147 -6.2940 H 1 noname 0.0233 52 H29 -5.9018 0.0587 -7.8158 H 1 noname 0.0233 53 H30 -6.0095 -1.7180 -7.8158 H 1 noname 0.0233 @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 7 9 1 9 9 10 2 10 10 11 1 11 11 12 2 12 12 13 1 13 13 14 1 14 14 15 2 15 15 16 1 16 16 17 1 17 17 18 2 18 18 19 1 19 19 20 1 20 20 21 2 21 21 22 1 22 22 23 1 23 3 24 1 24 4 25 1 25 4 26 1 26 5 27 1 27 5 28 1 28 6 29 1 29 6 30 1 30 7 31 1 31 8 32 1 32 9 33 1 33 10 34 1 34 11 35 1 35 12 36 1 36 13 37 1 37 13 38 1 38 14 39 1 39 15 40 1 40 16 41 1 41 16 42 1 42 17 43 1 43 18 44 1 44 19 45 1 45 19 46 1 46 20 47 1 47 21 48 1 48 22 49 1 49 22 50 1 50 23 51 1 51 23 52 1 52 23 53 1 @SUBSTRUCTURE 1 noname 1