@MOLECULE DB07279 55 56 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6707 0.1585 2.5880 O.2 1 noname -0.2945 2 C1 -0.8389 0.4157 1.6755 C.2 1 noname 0.0172 3 N1 -0.0461 -0.6730 1.2419 N.3 1 noname -0.0661 4 C2 -0.8102 1.8050 1.2673 C.2 1 noname -0.0041 5 C3 0.2920 -1.6489 2.3019 C.3 1 noname 0.0117 6 C4 0.2062 -0.9277 -0.1785 C.3 1 noname 0.0035 7 C5 0.3317 2.2356 0.5761 C.2 1 noname 0.0020 8 C6 -1.8098 2.8181 1.5442 C.2 1 noname -0.0347 9 C7 1.4418 -1.2700 3.2699 C.3 1 noname -0.0493 10 C8 0.3884 -3.1527 2.0262 C.3 1 noname -0.0493 11 C9 1.4201 -0.3109 -0.8872 C.3 1 noname -0.0519 12 C10 0.5064 3.5448 0.0484 C.2 1 noname 0.0126 13 C11 -1.6941 4.1504 1.0668 C.2 1 noname -0.0345 14 O2 1.5549 3.8785 -0.7657 O.3 1 noname -0.2727 15 C12 -0.5375 4.4710 0.3081 C.2 1 noname -0.0202 16 C13 -2.7247 5.1819 1.1972 C.3 1 noname 0.0011 17 C14 2.8723 3.5564 -0.2668 C.3 1 noname 0.0688 18 C15 3.9230 4.2347 -1.1410 C.3 1 noname 0.0325 19 N2 4.7579 5.0640 -0.3303 N.3 1 noname -0.1390 20 C16 4.7924 3.1763 -1.8229 C.3 1 noname -0.0472 21 C17 4.4508 6.1699 0.4141 C.2 1 noname -0.0156 22 C18 5.4838 6.5710 1.3198 C.2 1 noname -0.0345 23 C19 3.1889 6.8577 0.3069 C.2 1 noname -0.0345 24 C20 5.2309 7.7027 2.1421 C.2 1 noname -0.0061 25 C21 2.9784 7.9815 1.1469 C.2 1 noname -0.0061 26 N3 4.0062 8.3287 2.0026 N.2 1 noname -0.2889 27 H1 -0.7068 -1.4848 2.7065 H 1 noname 0.0466 28 H2 0.3692 -2.0049 -0.2131 H 1 noname 0.0433 29 H3 -0.6649 -0.4923 -0.6681 H 1 noname 0.0433 30 H4 1.1324 1.5085 0.4409 H 1 noname 0.0658 31 H5 -2.6883 2.5667 2.1384 H 1 noname 0.0633 32 H6 1.1018 -1.3820 4.2995 H 1 noname 0.0246 33 H7 2.2946 -1.9261 3.0955 H 1 noname 0.0246 34 H8 1.7376 -0.2355 3.0955 H 1 noname 0.0246 35 H9 0.4231 -3.6940 2.9716 H 1 noname 0.0246 36 H10 -0.4828 -3.4740 1.4553 H 1 noname 0.0246 37 H11 1.2935 -3.3601 1.4553 H 1 noname 0.0246 38 H12 2.1305 0.0500 -0.1433 H 1 noname 0.0243 39 H13 1.8991 -1.0659 -1.5107 H 1 noname 0.0243 40 H14 1.0928 0.5210 -1.5107 H 1 noname 0.0243 41 H15 -0.4464 5.4795 -0.0954 H 1 noname 0.0652 42 H16 -2.9158 5.3732 2.2532 H 1 noname 0.0279 43 H17 -2.3833 6.0993 0.7178 H 1 noname 0.0279 44 H18 -3.6424 4.8413 0.7178 H 1 noname 0.0279 45 H19 2.9311 3.9997 0.7272 H 1 noname 0.0588 46 H20 2.9826 2.4791 -0.3906 H 1 noname 0.0588 47 H21 3.4487 4.8930 -1.8689 H 1 noname 0.0489 48 H22 5.7380 4.8265 -0.2734 H 1 noname 0.1285 49 H23 5.2896 2.5711 -1.0649 H 1 noname 0.0247 50 H24 4.1659 2.5370 -2.4448 H 1 noname 0.0247 51 H25 5.5412 3.6669 -2.4448 H 1 noname 0.0247 52 H26 6.4300 6.0333 1.3811 H 1 noname 0.0655 53 H27 2.4149 6.5368 -0.3904 H 1 noname 0.0655 54 H28 5.9575 8.0809 2.8613 H 1 noname 0.0839 55 H29 2.0550 8.5605 1.1353 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 8 13 2 13 12 14 1 14 12 15 2 15 13 16 1 16 13 15 1 17 14 17 1 18 17 18 1 19 18 19 1 20 18 20 1 21 19 21 1 22 21 22 2 23 21 23 1 24 22 24 1 25 23 25 2 26 24 26 2 27 25 26 1 28 5 27 1 29 6 28 1 30 6 29 1 31 7 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 9 34 1 36 10 35 1 37 10 36 1 38 10 37 1 39 11 38 1 40 11 39 1 41 11 40 1 42 15 41 1 43 16 42 1 44 16 43 1 45 16 44 1 46 17 45 1 47 17 46 1 48 18 47 1 49 19 48 1 50 20 49 1 51 20 50 1 52 20 51 1 53 22 52 1 54 23 53 1 55 24 54 1 56 25 55 1 @SUBSTRUCTURE 1 noname 1