@MOLECULE DB01066 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 3.4346 -1.0432 -1.4173 S.3 1 noname -0.1348 2 C1 2.8636 -1.7376 -3.0110 C.3 1 noname 0.0924 3 C2 3.0632 -2.3930 -0.2048 C.3 1 noname 0.0219 4 N1 1.7073 -2.4904 -2.7701 N.3 1 noname 0.0613 5 C3 2.0566 -0.9145 -4.0324 C.3 1 noname 0.1144 6 C4 2.0075 -3.3557 -0.6192 C.2 1 noname 0.0052 7 C5 1.4719 -3.4736 -1.8850 C.2 1 noname 0.0348 8 C6 0.9673 -1.7776 -3.6096 C.2 1 noname 0.0863 9 N2 1.9742 0.4666 -3.7878 N.3 1 noname -0.0539 10 C7 1.6095 -4.1234 0.4252 C.2 1 noname -0.0261 11 C8 0.6658 -4.5145 -2.4253 C.2 1 noname 0.1020 12 O1 -0.2276 -1.8557 -3.9633 O.2 1 noname -0.2823 13 C9 2.6881 1.3958 -4.4758 C.2 1 noname 0.0703 14 C10 0.3435 -4.3083 0.8466 C.2 1 noname -0.0092 15 O2 0.5411 -4.6477 -3.6699 O.2 1 noname -0.2526 16 O3 -0.0026 -5.4502 -1.7236 O.3 1 noname -0.2140 17 O4 3.5116 1.0315 -5.3583 O.2 1 noname -0.2787 18 C11 2.4838 2.7599 -4.2536 C.2 1 noname 0.1151 19 C12 -0.8280 -3.7374 0.3548 C.2 1 noname 0.0437 20 N3 1.2887 3.2213 -4.0290 N.2 1 noname -0.1631 21 C13 3.5177 3.7385 -4.3487 C.2 1 noname 0.0598 22 S2 -2.3556 -4.5745 0.0793 S.3 1 noname -0.2069 23 C14 -1.1369 -2.4487 -0.1434 C.2 1 noname 0.0348 24 O5 0.0780 2.7517 -4.0665 O.3 1 noname -0.1945 25 N4 3.2484 5.0861 -4.1748 N.2 1 noname -0.2161 26 C15 4.8741 3.4289 -4.6671 C.2 1 noname 0.0500 27 C16 -3.2339 -3.2971 -0.7620 C.2 1 noname 0.0576 28 N5 -2.3613 -2.2698 -0.7081 N.2 1 noname -0.2172 29 C17 -0.3052 -1.2424 -0.0881 C.3 1 noname 0.0400 30 C18 -0.4277 1.9923 -2.9550 C.3 1 noname 0.0662 31 C19 4.2568 5.9850 -4.2920 C.2 1 noname 0.0986 32 S3 5.6593 5.0031 -4.6770 S.3 1 noname -0.1832 33 N6 4.2263 7.3107 -4.1345 N.3 1 noname -0.0904 34 H1 3.7140 -2.2047 -3.5077 H 1 noname 0.0615 35 H2 3.9254 -3.0543 -0.1194 H 1 noname 0.0431 36 H3 2.6138 -1.9651 0.6914 H 1 noname 0.0431 37 H4 2.2832 -0.7249 -5.0816 H 1 noname 0.0592 38 H5 1.3588 0.8159 -3.0671 H 1 noname 0.1323 39 H6 2.3868 -4.6454 0.9831 H 1 noname 0.0626 40 H7 0.2568 -5.0010 1.6837 H 1 noname 0.0638 41 H8 0.1127 -5.2889 -0.7843 H 1 noname 0.2217 42 H9 5.1865 2.3984 -4.8359 H 1 noname 0.0764 43 H10 -4.1966 -3.1597 -1.2542 H 1 noname 0.0959 44 H11 -0.1211 -0.9753 0.9525 H 1 noname 0.0296 45 H12 0.6446 -1.4326 -0.5879 H 1 noname 0.0296 46 H13 -0.8209 -0.4223 -0.5879 H 1 noname 0.0296 47 H14 -0.3307 0.9277 -3.1681 H 1 noname 0.0558 48 H15 0.1422 2.2368 -2.0586 H 1 noname 0.0558 49 H16 -1.4779 2.2368 -2.7957 H 1 noname 0.0558 50 H17 5.0892 7.8322 -4.0750 H 1 noname 0.1266 51 H18 3.3403 7.7919 -4.0750 H 1 noname 0.1266 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 8 1 10 6 10 1 11 6 7 2 12 7 11 1 13 8 12 2 14 9 13 1 15 10 14 2 16 11 15 2 17 11 16 1 18 13 17 2 19 13 18 1 20 14 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 19 23 2 25 20 24 1 26 21 25 1 27 21 26 2 28 22 27 1 29 23 28 1 30 23 29 1 31 24 30 1 32 25 31 2 33 26 32 1 34 27 28 2 35 31 33 1 36 31 32 1 37 2 34 1 38 3 35 1 39 3 36 1 40 5 37 1 41 9 38 1 42 10 39 1 43 14 40 1 44 16 41 1 45 26 42 1 46 27 43 1 47 29 44 1 48 29 45 1 49 29 46 1 50 30 47 1 51 30 48 1 52 30 49 1 53 33 50 1 54 33 51 1 @SUBSTRUCTURE 1 noname 1