@MOLECULE DB01212 54 57 1 SMALL USER_CHARGES @ATOM 1 S1 2.1345 0.2226 1.3911 S.3 1 noname -0.1351 2 C1 3.3986 0.0518 0.0660 C.3 1 noname 0.0924 3 C2 1.5275 -1.5013 1.6146 C.3 1 noname 0.0189 4 N1 2.9163 -0.8937 -0.8534 N.3 1 noname 0.0603 5 C3 3.5685 1.0806 -1.0634 C.3 1 noname 0.1144 6 C4 1.6971 -2.3736 0.4411 C.2 1 noname 0.0146 7 C5 2.3766 -2.1205 -0.7161 C.2 1 noname 0.0336 8 C6 3.0530 -0.0316 -1.8615 C.2 1 noname 0.0861 9 N2 2.7126 2.2154 -0.9575 N.3 1 noname -0.0539 10 C7 1.0737 -3.5920 0.8039 C.3 1 noname 0.0245 11 C8 2.5860 -2.9993 -1.7951 C.2 1 noname 0.1010 12 O1 2.8250 -0.0772 -3.0787 O.2 1 noname -0.2823 13 C9 3.0618 3.4449 -0.5199 C.2 1 noname 0.0703 14 S2 -0.5001 -3.8867 -0.0802 S.3 1 noname -0.0634 15 O2 3.5917 -2.9130 -2.5327 O.2 1 noname -0.2530 16 O3 1.7269 -3.9933 -2.1584 O.3 1 noname -0.2142 17 O4 4.2239 3.6374 -0.1030 O.2 1 noname -0.2787 18 C10 2.1370 4.4926 -0.5643 C.2 1 noname 0.1151 19 C11 -0.8352 -5.6154 -0.0267 C.2 1 noname 0.0136 20 N3 1.2536 4.5325 -1.5254 N.2 1 noname -0.1631 21 C12 2.1276 5.5835 0.3381 C.2 1 noname 0.0598 22 N4 -2.0679 -5.9140 -0.5057 N.2 1 noname -0.1179 23 N5 -0.0479 -6.6503 0.4338 N.3 1 noname -0.0396 24 O5 1.0639 3.8122 -2.5929 O.3 1 noname -0.1945 25 N6 1.2605 6.6440 0.1572 N.2 1 noname -0.2161 26 C13 2.9731 5.6875 1.4760 C.2 1 noname 0.0500 27 C14 -2.5509 -7.1798 -0.5072 C.2 1 noname 0.1895 28 N7 -0.5143 -7.8635 0.4517 N.3 1 noname -0.0031 29 C15 1.2822 -6.6592 0.9343 C.3 1 noname 0.0094 30 C16 0.1765 2.6725 -2.4863 C.3 1 noname 0.0662 31 C17 1.2589 7.6718 1.0413 C.2 1 noname 0.0986 32 S3 2.4967 7.2183 2.2033 S.3 1 noname -0.1832 33 O6 -3.6979 -7.4196 -0.9390 O.2 1 noname -0.2270 34 C18 -1.7371 -8.1987 0.0064 C.2 1 noname 0.1294 35 N8 0.5105 8.7849 1.0798 N.3 1 noname -0.0904 36 O7 -2.0817 -9.4035 0.0873 O.2 1 noname -0.2514 37 H1 4.3788 -0.1062 0.5158 H 1 noname 0.0615 38 H2 2.1450 -2.0165 2.3504 H 1 noname 0.0428 39 H3 0.4425 -1.4988 1.7196 H 1 noname 0.0428 40 H4 4.4566 1.6603 -1.3153 H 1 noname 0.0592 41 H5 1.7416 2.1391 -1.2246 H 1 noname 0.1323 42 H6 1.8279 -4.3136 0.4900 H 1 noname 0.0432 43 H7 0.8888 -3.4236 1.8649 H 1 noname 0.0432 44 H8 1.3675 -4.4092 -1.3713 H 1 noname 0.2217 45 H9 3.6980 4.9052 1.7010 H 1 noname 0.0764 46 H10 0.0978 -8.5740 0.8267 H 1 noname 0.1517 47 H11 1.2603 -6.6590 2.0240 H 1 noname 0.0414 48 H12 1.7972 -7.5526 0.5813 H 1 noname 0.0414 49 H13 1.8091 -5.7727 0.5813 H 1 noname 0.0414 50 H14 0.0004 2.4462 -1.4347 H 1 noname 0.0558 51 H15 -0.7715 2.9035 -2.9720 H 1 noname 0.0558 52 H16 0.6330 1.8100 -2.9720 H 1 noname 0.0558 53 H17 0.9547 9.6918 1.0942 H 1 noname 0.1266 54 H18 -0.4970 8.7157 1.0942 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 1 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 2 24 19 23 1 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 33 2 35 27 34 1 36 28 34 1 37 31 35 1 38 31 32 1 39 34 36 2 40 2 37 1 41 3 38 1 42 3 39 1 43 5 40 1 44 9 41 1 45 10 42 1 46 10 43 1 47 16 44 1 48 26 45 1 49 28 46 1 50 29 47 1 51 29 48 1 52 29 49 1 53 30 50 1 54 30 51 1 55 30 52 1 56 35 53 1 57 35 54 1 @SUBSTRUCTURE 1 noname 1