@MOLECULE 72941602 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 1.7021 0.0418 1.9254 S.3 1 noname -0.1348 2 S2 5.3653 5.7182 3.2626 S.3 1 noname -0.1831 3 O1 -2.1968 1.5964 0.2392 O.2 1 noname -0.2823 4 O2 -2.5967 -1.0379 -0.8495 O.3 1 noname -0.2140 5 O3 -3.0794 -2.0636 1.0544 O.2 1 noname -0.2527 6 O4 2.3734 3.5945 0.5085 O.2 1 noname -0.2787 7 O5 -0.6196 4.5896 3.0796 O.3 1 noname -0.1848 8 O6 -2.8496 2.7462 2.8118 O.3 1 noname -0.2107 9 O7 -3.1894 3.5275 4.8967 O.2 1 noname -0.2454 10 N1 -0.4466 -0.0115 0.5163 N.3 1 noname 0.0612 11 N2 0.4421 2.8119 1.2967 N.3 1 noname -0.0539 12 N3 0.6274 4.8846 3.2075 N.2 1 noname -0.1589 13 N4 2.9642 6.0024 3.9258 N.2 1 noname -0.2161 14 N5 4.4529 7.3692 5.2531 N.3 1 noname -0.0904 15 C1 0.8662 0.5212 0.3829 C.3 1 noname 0.0924 16 C2 0.2343 1.9236 0.1965 C.3 1 noname 0.1144 17 C3 -1.0156 1.1943 0.3028 C.2 1 noname 0.0863 18 C4 -0.9058 -1.2415 0.8259 C.2 1 noname 0.0340 19 C5 1.2128 -1.7144 2.0816 C.3 1 noname 0.0219 20 C6 -0.1074 -2.0947 1.5507 C.2 1 noname -0.0007 21 C7 -2.1984 -1.5012 0.3655 C.2 1 noname 0.1020 22 C8 1.5082 3.6402 1.4173 C.2 1 noname 0.0704 23 C9 -0.4770 -3.3766 1.8340 C.2 1 noname -0.0522 24 C10 1.6558 4.5332 2.5032 C.2 1 noname 0.1158 25 C11 0.3042 -4.4621 1.7573 C.2 1 noname -0.0827 26 C12 2.8928 5.0961 2.9001 C.2 1 noname 0.0598 27 C13 4.1615 4.8191 2.3540 C.2 1 noname 0.0501 28 C14 4.1759 6.4784 4.2953 C.2 1 noname 0.0986 29 C15 -0.9847 3.6431 4.0935 C.3 1 noname 0.1626 30 C16 -2.3979 3.3031 3.9556 C.2 1 noname 0.1498 31 H1 1.3910 0.1594 -0.5058 H 1 noname 0.0615 32 H2 0.3758 2.3704 -0.8027 H 1 noname 0.0592 33 H3 -0.2167 2.7749 2.0224 H 1 noname 0.1323 34 H4 1.2867 -2.0207 3.1251 H 1 noname 0.0431 35 H5 1.9275 -2.3428 1.5503 H 1 noname 0.0431 36 H6 -1.3934 -3.5850 2.1324 H 1 noname 0.0620 37 H7 -0.0623 -5.3529 1.9859 H 1 noname 0.0538 38 H8 1.2481 -4.3735 1.4721 H 1 noname 0.0538 39 H9 4.4025 4.2096 1.5749 H 1 noname 0.0764 40 H10 -0.8102 4.0790 5.0772 H 1 noname 0.0705 41 H11 -0.3817 2.7418 3.9833 H 1 noname 0.0705 42 H12 3.6299 7.6445 5.6864 H 1 noname 0.1266 43 H13 4.8857 8.1430 4.8597 H 1 noname 0.1266 44 H14 -3.3198 -1.4893 -1.3330 H 1 noname 0.2217 45 H15 -3.6154 2.1351 2.8334 H 1 noname 0.2213 @BOND 1 1 15 1 2 1 19 1 3 2 27 1 4 2 28 1 5 3 17 2 6 4 21 1 7 4 44 1 8 5 21 2 9 6 22 2 10 7 12 1 11 7 29 1 12 8 30 1 13 8 45 1 14 9 30 2 15 10 15 1 16 10 17 1 17 10 18 1 18 16 11 1 19 11 22 1 20 11 33 1 21 12 24 2 22 13 26 1 23 13 28 2 24 14 28 1 25 14 42 1 26 14 43 1 27 15 16 1 28 15 31 1 29 16 17 1 30 16 32 1 31 18 20 2 32 18 21 1 33 19 20 1 34 19 34 1 35 19 35 1 36 20 23 1 37 22 24 1 38 23 25 2 39 23 36 1 40 24 26 1 41 25 37 1 42 25 38 1 43 26 27 2 44 27 39 1 45 29 30 1 46 29 40 1 47 29 41 1 @SUBSTRUCTURE 1 noname 1