@MOLECULE 71587919 52 54 1 SMALL USER_CHARGES @ATOM 1 S1 8.5450 0.0615 0.9428 S 1 noname 0.0380 2 S2 10.2998 9.9309 1.4685 S.3 1 noname -0.1831 3 O1 7.8295 0.5871 -0.4952 O.3 1 noname -0.0988 4 O2 6.8766 3.6425 0.0868 O.2 1 noname -0.2703 5 O3 8.5605 5.9371 0.1655 O.2 1 noname -0.2787 6 O4 8.2428 1.1872 2.1666 O.3 1 noname -0.1110 7 O5 10.1143 -0.0835 0.7319 O.2 1 noname -0.1208 8 O6 7.9332 -1.3469 1.3553 O.2 1 noname -0.1208 9 O7 11.5764 4.1678 2.1185 O.3 1 noname -0.1880 10 O8 14.9622 2.6724 2.5884 O.3 1 noname -0.3107 11 O9 13.3190 -1.6832 3.3490 O.3 1 noname -0.2673 12 O10 10.8910 -0.5549 3.8707 O.2 1 noname -0.2848 13 N1 8.2845 1.7662 -0.7999 N.3 1 noname 0.1042 14 N2 10.1794 4.2533 -0.2917 N.3 1 noname -0.0542 15 N3 11.4219 5.4374 2.0658 N.2 1 noname -0.1603 16 N4 11.8345 8.1341 1.7165 N.2 1 noname -0.2161 17 N5 13.9808 1.8787 2.8999 N.3 1 noname 0.0301 18 N6 13.0484 10.2325 2.0822 N.3 1 noname -0.0904 19 C1 9.4268 2.2524 -1.5927 C.3 1 noname 0.0751 20 C2 9.1267 3.6923 -1.1626 C.3 1 noname 0.1112 21 C3 7.8627 3.1351 -0.4899 C.2 1 noname 0.1182 22 C4 9.1193 2.0906 -3.0827 C.3 1 noname -0.0420 23 C5 10.7908 1.6554 -1.2404 C.3 1 noname -0.0420 24 C6 9.7011 5.4747 0.3842 C.2 1 noname 0.0702 25 C7 10.6159 6.1182 1.3174 C.2 1 noname 0.1155 26 C8 10.6334 7.5194 1.4192 C.2 1 noname 0.0598 27 C9 9.5089 8.3689 1.2337 C.2 1 noname 0.0501 28 C10 12.5699 3.8727 3.0983 C.3 1 noname 0.1149 29 C11 11.9739 9.4788 1.8116 C.2 1 noname 0.0986 30 C12 12.7385 2.4286 3.1707 C.2 1 noname -0.0112 31 C13 11.6238 1.6148 3.5205 C.2 1 noname 0.0648 32 C14 14.2156 0.5178 2.9485 C.2 1 noname 0.0033 33 C15 11.8384 0.2046 3.5742 C.2 1 noname 0.1050 34 C16 13.1282 -0.3480 3.2918 C.2 1 noname 0.0419 35 H1 8.8913 4.3666 -1.9894 H 1 noname 0.0588 36 H2 11.5544 2.0868 -1.8878 H 1 noname 0.0251 37 H3 10.7622 0.5751 -1.3824 H 1 noname 0.0251 38 H4 9.9646 2.4504 -3.6694 H 1 noname 0.0251 39 H5 8.2299 2.6681 -3.3349 H 1 noname 0.0251 40 H6 8.9442 1.0380 -3.3054 H 1 noname 0.0251 41 H7 11.0276 1.8791 -0.2003 H 1 noname 0.0251 42 H8 11.0639 3.8713 -0.1795 H 1 noname 0.1323 43 H9 8.5358 8.1438 1.0268 H 1 noname 0.0764 44 H10 12.2467 4.2499 4.0685 H 1 noname 0.0658 45 H11 13.5013 4.3702 2.8282 H 1 noname 0.0658 46 H12 10.7110 2.0220 3.7240 H 1 noname 0.0679 47 H13 15.1407 0.1395 2.7449 H 1 noname 0.0810 48 H14 12.7969 11.1693 2.0725 H 1 noname 0.1266 49 H15 13.3945 9.9996 2.9579 H 1 noname 0.1266 50 H16 15.7710 2.1435 2.4257 H 1 noname 0.2386 51 H17 14.2515 -1.8896 3.1295 H 1 noname 0.2183 52 H18 7.2753 1.2862 2.2877 H 1 noname 0.2409 @BOND 1 1 3 1 2 1 6 1 3 1 7 2 4 1 8 2 5 2 27 1 6 2 29 1 7 3 13 1 8 4 21 2 9 5 24 2 10 6 52 1 11 9 15 1 12 9 28 1 13 10 17 1 14 10 50 1 15 11 34 1 16 11 51 1 17 12 33 2 18 13 19 1 19 13 21 1 20 20 14 1 21 14 24 1 22 14 42 1 23 15 25 2 24 16 26 1 25 16 29 2 26 17 30 1 27 17 32 1 28 18 29 1 29 18 48 1 30 18 49 1 31 19 20 1 32 19 22 1 33 19 23 1 34 20 21 1 35 20 35 1 36 22 38 1 37 22 39 1 38 22 40 1 39 23 36 1 40 23 37 1 41 23 41 1 42 24 25 1 43 25 26 1 44 26 27 2 45 27 43 1 46 28 30 1 47 28 44 1 48 28 45 1 49 30 31 2 50 31 33 1 51 31 46 1 52 32 34 2 53 32 47 1 54 33 34 1 @SUBSTRUCTURE 1 noname 1