@MOLECULE DB07578 43 47 1 SMALL USER_CHARGES @ATOM 1 S1 1.7133 -0.0151 0.1421 S.3 1 noname -0.0129 2 C1 1.8861 1.5701 -0.6075 C.2 1 noname 0.1328 3 C2 -0.0288 -0.0140 0.3501 C.2 1 noname 0.0048 4 O1 2.9112 2.0976 -1.0906 O.2 1 noname -0.2573 5 N1 0.6224 2.0785 -0.5293 N.3 1 noname -0.1123 6 C3 -0.4313 1.2814 -0.0975 C.2 1 noname 0.0141 7 C4 -0.8908 -1.0185 0.8565 C.2 1 noname -0.0181 8 C5 0.5426 3.4770 -0.7787 C.3 1 noname 0.0368 9 C6 -1.8329 1.6046 -0.0154 C.2 1 noname -0.0238 10 C7 -2.2663 -0.6591 0.9185 C.2 1 noname -0.0507 11 C8 0.4793 4.3231 0.4408 C.2 1 noname -0.0718 12 C9 -2.7375 0.6236 0.4951 C.2 1 noname -0.0410 13 C10 0.1367 5.6765 0.1652 C.2 1 noname -0.0527 14 C11 0.7787 3.8538 1.7697 C.2 1 noname -0.0527 15 C12 0.1000 6.5980 1.2414 C.2 1 noname -0.0516 16 C13 0.7421 4.7807 2.8478 C.2 1 noname -0.0516 17 C14 0.3921 6.1503 2.5740 C.2 1 noname -0.0224 18 N2 0.2232 7.0792 3.5892 N.3 1 noname -0.0134 19 C15 0.7902 8.3059 3.7234 C.2 1 noname 0.0392 20 C16 -0.6793 6.9635 4.5984 C.2 1 noname -0.0399 21 C17 0.2335 8.9103 4.8865 C.2 1 noname 0.0303 22 C18 1.7728 8.9758 2.9251 C.2 1 noname -0.0095 23 N3 -0.6956 8.0676 5.3700 N.2 1 noname -0.2333 24 C19 -1.5231 5.7926 4.8184 C.3 1 noname 0.0434 25 C20 0.6880 10.1767 5.3452 C.2 1 noname 0.0362 26 C21 2.1380 10.2877 3.3666 C.2 1 noname -0.0026 27 N4 1.6153 10.7932 4.5381 N.2 1 noname -0.2706 28 H1 -0.5236 -1.9943 1.1745 H 1 noname 0.0635 29 H2 1.4792 3.7244 -1.2784 H 1 noname 0.0490 30 H3 -0.4053 3.6132 -1.2992 H 1 noname 0.0490 31 H4 -2.2039 2.5783 -0.3352 H 1 noname 0.0639 32 H5 -2.9803 -1.3881 1.3017 H 1 noname 0.0623 33 H6 -3.8002 0.8566 0.5624 H 1 noname 0.0623 34 H7 -0.0929 6.0008 -0.8498 H 1 noname 0.0626 35 H8 1.0300 2.8099 1.9572 H 1 noname 0.0626 36 H9 -0.1504 7.6407 1.0462 H 1 noname 0.0642 37 H10 0.9765 4.4493 3.8594 H 1 noname 0.0642 38 H11 2.2135 8.5173 2.0399 H 1 noname 0.0659 39 H12 -1.6426 5.6268 5.8891 H 1 noname 0.0309 40 H13 -2.5004 5.9587 4.3652 H 1 noname 0.0309 41 H14 -1.0564 4.9180 4.3652 H 1 noname 0.0309 42 H15 0.3443 10.6491 6.2654 H 1 noname 0.0863 43 H16 2.8272 10.9137 2.8000 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 5 8 1 8 5 6 1 9 6 9 1 10 7 10 2 11 8 11 1 12 9 12 2 13 10 12 1 14 11 13 2 15 11 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 16 17 1 20 17 18 1 21 18 19 1 22 18 20 1 23 19 21 2 24 19 22 1 25 20 23 2 26 20 24 1 27 21 25 1 28 21 23 1 29 22 26 2 30 25 27 2 31 26 27 1 32 7 28 1 33 8 29 1 34 8 30 1 35 9 31 1 36 10 32 1 37 12 33 1 38 13 34 1 39 14 35 1 40 15 36 1 41 16 37 1 42 22 38 1 43 24 39 1 44 24 40 1 45 24 41 1 46 25 42 1 47 26 43 1 @SUBSTRUCTURE 1 noname 1