@MOLECULE DB07455 56 57 1 SMALL USER_CHARGES @ATOM 1 S1 4.1413 1.6421 12.3617 S 1 noname -0.0661 2 O1 3.6594 0.1280 12.4208 O.2 1 noname -0.1946 3 O2 2.9344 2.5645 11.8919 O.2 1 noname -0.1946 4 N1 5.4507 1.7877 11.2374 N.3 1 noname 0.0003 5 C1 4.6923 2.1606 13.9949 C.3 1 noname 0.0602 6 C2 5.9066 3.1762 11.1974 C.3 1 noname 0.0197 7 C3 7.0633 3.3048 10.2042 C.3 1 noname -0.0051 8 C4 6.6110 2.9026 8.8756 C.2 1 noname -0.0516 9 C5 7.5403 4.7579 10.1623 C.3 1 noname -0.0571 10 C6 5.2825 3.0842 8.5091 C.2 1 noname -0.0515 11 C7 7.5089 2.3380 7.9771 C.2 1 noname -0.0515 12 C8 4.8519 2.7012 7.2442 C.2 1 noname -0.0458 13 C9 7.0782 1.9550 6.7122 C.2 1 noname -0.0458 14 C10 5.7498 2.1366 6.3458 C.2 1 noname -0.0403 15 C11 5.3192 1.7536 5.0808 C.2 1 noname -0.0403 16 C12 6.2170 1.1891 4.1824 C.2 1 noname -0.0458 17 C13 3.9907 1.9352 4.7144 C.2 1 noname -0.0458 18 C14 5.7864 0.8061 2.9175 C.2 1 noname -0.0515 19 C15 3.5601 1.5523 3.4495 C.2 1 noname -0.0515 20 C16 4.4579 0.9877 2.5510 C.2 1 noname -0.0516 21 C17 4.0057 0.5854 1.2224 C.3 1 noname -0.0051 22 C18 4.1667 1.7575 0.2523 C.3 1 noname 0.0197 23 C19 2.5329 0.1758 1.2873 C.3 1 noname -0.0571 24 N2 5.5739 2.1490 0.1902 N.3 1 noname 0.0003 25 S2 5.7562 3.4758 -0.9080 S 1 noname -0.0661 26 O3 7.3002 3.8171 -1.0753 O.2 1 noname -0.1946 27 O4 4.9916 4.7468 -0.3352 O.2 1 noname -0.1946 28 C20 5.0635 3.0296 -2.5083 C.3 1 noname 0.0602 29 H1 5.9150 1.1117 10.6478 H 1 noname 0.1438 30 H2 4.8982 1.2811 14.6051 H 1 noname 0.0440 31 H3 5.5995 2.7573 13.8999 H 1 noname 0.0440 32 H4 3.9130 2.7573 14.4689 H 1 noname 0.0440 33 H5 5.0706 3.7554 10.8052 H 1 noname 0.0448 34 H6 6.3005 3.3916 12.1906 H 1 noname 0.0448 35 H7 7.8815 2.6382 10.4770 H 1 noname 0.0363 36 H8 7.6624 5.1298 11.1796 H 1 noname 0.0237 37 H9 8.4948 4.8121 9.6387 H 1 noname 0.0237 38 H10 6.8036 5.3672 9.6387 H 1 noname 0.0237 39 H11 4.5785 3.5269 9.2137 H 1 noname 0.0625 40 H12 8.5506 2.1956 8.2645 H 1 noname 0.0625 41 H13 3.8102 2.8436 6.9568 H 1 noname 0.0629 42 H14 7.7823 1.5123 6.0077 H 1 noname 0.0629 43 H15 7.2588 1.0466 4.4698 H 1 noname 0.0629 44 H16 3.2866 2.3780 5.4189 H 1 noname 0.0629 45 H17 6.4905 0.3634 2.2129 H 1 noname 0.0625 46 H18 2.5183 1.6947 3.1621 H 1 noname 0.0625 47 H19 4.6268 -0.2564 0.9164 H 1 noname 0.0363 48 H20 3.9111 1.3971 -0.7442 H 1 noname 0.0448 49 H21 3.6363 2.6103 0.6760 H 1 noname 0.0448 50 H22 2.2252 0.0902 2.3295 H 1 noname 0.0237 51 H23 1.9237 0.9301 0.7894 H 1 noname 0.0237 52 H24 2.4007 -0.7848 0.7894 H 1 noname 0.0237 53 H25 6.2401 1.6403 0.7537 H 1 noname 0.1438 54 H26 5.0249 1.9440 -2.5976 H 1 noname 0.0440 55 H27 4.0564 3.4374 -2.5947 H 1 noname 0.0440 56 H28 5.6899 3.4374 -3.3018 H 1 noname 0.0440 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 8 10 2 10 8 11 1 11 10 12 1 12 11 13 2 13 12 14 2 14 13 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 20 1 22 20 21 1 23 21 22 1 24 21 23 1 25 22 24 1 26 24 25 1 27 25 26 2 28 25 27 2 29 25 28 1 30 4 29 1 31 5 30 1 32 5 31 1 33 5 32 1 34 6 33 1 35 6 34 1 36 7 35 1 37 9 36 1 38 9 37 1 39 9 38 1 40 10 39 1 41 11 40 1 42 12 41 1 43 13 42 1 44 16 43 1 45 17 44 1 46 18 45 1 47 19 46 1 48 21 47 1 49 22 48 1 50 22 49 1 51 23 50 1 52 23 51 1 53 23 52 1 54 24 53 1 55 28 54 1 56 28 55 1 57 28 56 1 @SUBSTRUCTURE 1 noname 1