@MOLECULE 72202338 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 3.0604 5.0061 -1.1317 O.3 1 noname -0.3916 2 O2 3.1155 -1.0959 4.3071 O.2 1 noname -0.2773 3 O3 -0.4538 -3.7421 3.0871 O.2 1 noname -0.2624 4 N1 1.5704 2.6651 1.0261 N.3 1 noname -0.0790 5 N2 2.1968 0.7983 2.3538 N.3 1 noname 0.0086 6 N3 0.3361 0.5646 1.1857 N.2 1 noname -0.2121 7 N4 -0.2400 -1.7013 2.0698 N.3 1 noname -0.0867 8 N5 1.3170 -2.4911 3.7571 N.3 1 noname 0.1061 9 N6 2.3820 -5.6653 3.8705 N.2 1 noname -0.2184 10 N7 3.8613 -3.8919 3.4252 N.2 1 noname -0.2285 11 C1 3.3355 3.9888 -0.1692 C.3 1 noname 0.0673 12 C2 2.2124 2.8999 -0.2484 C.3 1 noname 0.0318 13 C3 1.2682 3.7740 1.9161 C.3 1 noname 0.0059 14 C4 3.6154 4.6625 1.2271 C.3 1 noname -0.0245 15 C5 2.5123 4.6125 2.3376 C.3 1 noname -0.0374 16 C6 1.3755 1.3934 1.4648 C.2 1 noname 0.0225 17 C7 1.6522 -0.3727 2.7036 C.2 1 noname -0.0427 18 C8 0.4900 -0.5447 1.9448 C.2 1 noname 0.0827 19 C9 3.4167 1.2763 2.8944 C.3 1 noname 0.0805 20 C10 2.0616 -1.3374 3.6465 C.2 1 noname 0.0688 21 C11 0.1894 -2.6616 2.9682 C.2 1 noname 0.0960 22 C12 1.7893 -3.4805 4.6786 C.3 1 noname 0.0755 23 C13 -1.4075 -1.8295 1.2516 C.3 1 noname 0.0022 24 C14 2.7129 -4.3647 3.9703 C.2 1 noname 0.0614 25 C15 4.4710 0.9785 2.1122 C.1 1 noname -0.0911 26 C16 3.1653 -6.5229 3.1618 C.2 1 noname 0.0434 27 C17 4.6902 -4.6723 2.6883 C.2 1 noname 0.0233 28 C18 4.3213 -6.0324 2.4846 C.2 1 noname 0.0076 29 C19 5.4226 0.7261 1.4415 C.1 1 noname -0.0976 30 C20 2.8314 -7.8858 3.1330 C.2 1 noname -0.0093 31 C21 5.0085 -6.9287 1.6442 C.2 1 noname -0.0278 32 C22 5.9214 -3.9992 2.2271 C.3 1 noname 0.0372 33 C23 6.4918 0.4290 0.6464 C.3 1 noname -0.0026 34 C24 3.6677 -8.7845 2.4501 C.2 1 noname -0.0437 35 C25 4.7184 -8.2991 1.6469 C.2 1 noname -0.0533 36 H1 4.2698 3.5283 -0.5165 H 1 noname 0.0613 37 H2 1.4429 3.2050 -0.9717 H 1 noname 0.0462 38 H3 2.6615 1.9698 -0.6383 H 1 noname 0.0462 39 H4 0.5586 4.4347 1.3960 H 1 noname 0.0435 40 H5 0.7568 3.4259 2.8190 H 1 noname 0.0435 41 H6 3.8430 5.7275 1.0601 H 1 noname 0.0294 42 H7 4.5420 4.2174 1.6128 H 1 noname 0.0294 43 H8 2.1758 5.6246 2.6213 H 1 noname 0.0281 44 H9 2.9564 4.2614 3.2643 H 1 noname 0.0281 45 H10 3.4294 2.3295 3.0130 H 1 noname 0.0613 46 H11 3.6090 0.7569 3.8332 H 1 noname 0.0613 47 H12 2.1901 5.4126 -0.9377 H 1 noname 0.2104 48 H13 0.9458 -4.0607 5.0527 H 1 noname 0.0525 49 H14 2.3807 -2.9502 5.4249 H 1 noname 0.0525 50 H15 -2.2854 -1.9465 1.8870 H 1 noname 0.0404 51 H16 -1.5203 -0.9364 0.6370 H 1 noname 0.0404 52 H17 -1.3058 -2.7031 0.6078 H 1 noname 0.0404 53 H18 1.9767 -8.2358 3.5809 H 1 noname 0.0645 54 H19 5.7362 -6.6064 1.0190 H 1 noname 0.0630 55 H20 5.6568 -3.1443 1.6048 H 1 noname 0.0296 56 H21 6.4936 -3.6575 3.0896 H 1 noname 0.0296 57 H22 6.5224 -4.6991 1.6465 H 1 noname 0.0296 58 H23 3.5019 -9.7887 2.4922 H 1 noname 0.0623 59 H24 5.2517 -8.9237 1.0372 H 1 noname 0.0622 60 H25 6.1374 0.0681 -0.3192 H 1 noname 0.0365 61 H26 7.0959 -0.3429 1.1233 H 1 noname 0.0365 62 H27 7.0959 1.3244 0.5002 H 1 noname 0.0365 @BOND 1 11 1 1 2 1 47 1 3 2 20 2 4 3 21 2 5 4 12 1 6 4 13 1 7 4 16 1 8 5 16 1 9 5 17 1 10 5 19 1 11 6 16 2 12 6 18 1 13 7 18 1 14 7 21 1 15 7 23 1 16 8 20 1 17 8 21 1 18 8 22 1 19 9 24 2 20 9 26 1 21 10 24 1 22 10 27 2 23 11 12 1 24 11 14 1 25 11 36 1 26 12 37 1 27 12 38 1 28 13 15 1 29 13 39 1 30 13 40 1 31 14 15 1 32 14 41 1 33 14 42 1 34 15 43 1 35 15 44 1 36 17 18 2 37 17 20 1 38 19 25 1 39 19 45 1 40 19 46 1 41 22 24 1 42 22 48 1 43 22 49 1 44 23 50 1 45 23 51 1 46 23 52 1 47 25 29 3 48 26 28 1 49 26 30 2 50 27 28 1 51 27 32 1 52 28 31 2 53 29 33 1 54 30 34 1 55 30 53 1 56 31 35 1 57 31 54 1 58 32 55 1 59 32 56 1 60 32 57 1 61 33 60 1 62 33 61 1 63 33 62 1 64 34 35 2 65 34 58 1 66 35 59 1 @SUBSTRUCTURE 1 noname 1