@MOLECULE DB07194 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 1.5587 0.6344 0.7034 S.3 1 noname -0.1566 2 C1 0.5311 -0.4133 -0.2693 C.2 1 noname 0.1071 3 C2 2.3337 1.5840 -0.5451 C.2 1 noname 0.0705 4 N1 0.8146 -0.0021 -1.5190 N.2 1 noname -0.1911 5 C3 -0.3546 -1.4182 0.1598 C.2 1 noname 0.0460 6 C4 1.7235 1.0055 -1.6643 C.2 1 noname 0.0726 7 C5 3.2723 2.6050 -0.4534 C.2 1 noname 0.0424 8 N2 -1.0825 -2.1400 -0.7808 N.2 1 noname -0.1969 9 C6 -0.4870 -1.6760 1.5624 C.2 1 noname 0.0069 10 C7 2.0630 1.4850 -3.0009 C.3 1 noname 0.0482 11 O1 3.2908 3.3486 0.5513 O.2 1 noname -0.2874 12 N3 4.1574 2.7923 -1.4419 N.3 1 noname -0.0671 13 C8 -1.9602 -3.1319 -0.4056 C.2 1 noname 0.0952 14 C9 -1.3980 -2.7033 1.9237 C.2 1 noname 0.0201 15 C10 5.1096 3.8281 -1.3488 C.3 1 noname 0.0347 16 N4 -2.0894 -3.3820 0.9445 N.2 1 noname -0.2173 17 N5 -2.6598 -3.8253 -1.3141 N.3 1 noname 0.0304 18 C11 4.3901 5.1737 -1.2370 C.3 1 noname 0.0587 19 C12 5.9917 3.8237 -2.5989 C.3 1 noname -0.0471 20 C13 -3.8248 -3.2061 -1.5485 C.2 1 noname -0.0344 21 O2 5.3490 6.2168 -1.1433 O.3 1 noname -0.3946 22 C14 -4.1324 -2.0275 -0.8789 C.2 1 noname -0.0694 23 C15 -4.7256 -3.7423 -2.4613 C.2 1 noname -0.0694 24 C16 -5.3408 -1.3851 -1.1221 C.2 1 noname -0.0618 25 C17 -5.9340 -3.0999 -2.7044 C.2 1 noname -0.0618 26 C18 -6.2416 -1.9213 -2.0348 C.2 1 noname -0.0907 27 C19 -5.6640 -0.1471 -0.4187 C.3 1 noname -0.0016 28 C20 -6.8802 -3.6631 -3.6632 C.3 1 noname -0.0016 29 H1 0.0749 -1.1209 2.3135 H 1 noname 0.0662 30 H2 2.2306 0.6336 -3.6606 H 1 noname 0.0296 31 H3 1.2434 2.0896 -3.3890 H 1 noname 0.0296 32 H4 2.9686 2.0896 -2.9508 H 1 noname 0.0296 33 H5 4.1082 2.1696 -2.2356 H 1 noname 0.1317 34 H6 -1.5687 -2.9741 2.9657 H 1 noname 0.0841 35 H7 5.6855 3.6052 -0.4506 H 1 noname 0.0490 36 H8 -2.3560 -4.6822 -1.7541 H 1 noname 0.1373 37 H9 3.8582 5.3508 -2.1718 H 1 noname 0.0579 38 H10 3.8494 5.1899 -0.2907 H 1 noname 0.0579 39 H11 6.1995 2.7950 -2.8933 H 1 noname 0.0247 40 H12 5.4749 4.3365 -3.4101 H 1 noname 0.0247 41 H13 6.9292 4.3365 -2.3838 H 1 noname 0.0247 42 H14 5.5247 6.4079 -0.2191 H 1 noname 0.2100 43 H15 -3.4260 -1.6070 -0.1631 H 1 noname 0.0642 44 H16 -4.4843 -4.6665 -2.9863 H 1 noname 0.0642 45 H17 -7.1893 -1.4175 -2.2255 H 1 noname 0.0628 46 H18 -5.6194 -0.3180 0.6568 H 1 noname 0.0279 47 H19 -4.9458 0.6252 -0.6940 H 1 noname 0.0279 48 H20 -6.6680 0.1757 -0.6940 H 1 noname 0.0279 49 H21 -7.6955 -4.1484 -3.1267 H 1 noname 0.0279 50 H22 -7.2809 -2.8659 -4.2893 H 1 noname 0.0279 51 H23 -6.3705 -4.3954 -4.2893 H 1 noname 0.0279 @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 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 7 12 1 13 8 13 1 14 9 14 2 15 15 12 1 16 13 16 2 17 13 17 1 18 14 16 1 19 15 18 1 20 15 19 1 21 17 20 1 22 18 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 24 27 1 29 25 28 1 30 25 26 1 31 9 29 1 32 10 30 1 33 10 31 1 34 10 32 1 35 12 33 1 36 14 34 1 37 15 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 19 41 1 44 21 42 1 45 22 43 1 46 23 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 51 28 49 1 52 28 50 1 53 28 51 1 @SUBSTRUCTURE 1 noname 1