@MOLECULE 174727 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 3.3130 -3.2555 -1.2833 O.3 1 noname -0.3783 2 C1 3.8142 -1.9499 -1.6691 C.3 1 noname 0.0625 3 C2 1.8679 -3.4407 -1.1709 C.3 1 noname 0.0599 4 C3 3.2191 -0.8024 -0.8072 C.3 1 noname 0.0365 5 C4 1.0457 -2.1572 -0.8332 C.3 1 noname 0.0284 6 N1 1.9158 -1.1864 -0.1926 N.3 1 noname -0.0850 7 C5 4.4034 -0.3307 0.0768 C.3 1 noname -0.0469 8 C6 1.4895 -0.7219 1.0302 C.2 1 noname 0.0665 9 N2 1.3548 -1.6593 2.0090 N.2 1 noname -0.2062 10 C7 1.3214 0.6485 1.3929 C.2 1 noname 0.0173 11 C8 1.1274 -1.3550 3.3040 C.2 1 noname 0.0964 12 C9 1.0672 0.9392 2.7766 C.2 1 noname 0.0609 13 C10 1.3637 1.7350 0.4906 C.2 1 noname -0.0069 14 N3 0.9886 -0.0611 3.6680 N.2 1 noname -0.1991 15 C11 1.2492 -2.2854 4.3361 C.2 1 noname 0.0740 16 N4 0.9698 2.2396 3.2036 N.2 1 noname -0.2036 17 C12 1.2171 3.0737 0.9518 C.2 1 noname -0.0092 18 O2 0.8768 -2.0321 5.6105 O.3 1 noname -0.3417 19 C13 1.9416 -3.4920 4.2879 C.2 1 noname 0.0297 20 C14 1.0378 3.3013 2.3416 C.2 1 noname 0.0301 21 C15 1.2993 -3.0533 6.3968 C.2 1 noname 0.0515 22 C16 1.9696 -3.9720 5.5930 C.2 1 noname 0.0090 23 C17 0.9315 4.5996 2.8265 C.2 1 noname -0.0382 24 C18 1.3693 4.8998 4.1111 C.2 1 noname -0.0113 25 C19 0.3873 5.5978 2.0267 C.2 1 noname -0.0221 26 C20 1.2630 6.1982 4.5960 C.2 1 noname -0.0052 27 C21 0.2810 6.8961 2.5116 C.2 1 noname -0.0188 28 C22 0.7188 7.1963 3.7962 C.2 1 noname 0.0214 29 C23 1.7229 6.5135 5.9453 C.3 1 noname 0.0708 30 O3 0.6155 8.4573 4.2671 O.3 1 noname -0.2736 31 O4 0.6363 7.0125 6.7112 O.3 1 noname -0.3914 32 C24 1.7974 9.1786 3.9518 C.3 1 noname 0.0423 33 H1 4.8838 -1.9902 -1.4630 H 1 noname 0.0582 34 H2 3.4609 -1.8065 -2.6902 H 1 noname 0.0582 35 H3 1.5623 -3.7559 -2.1686 H 1 noname 0.0580 36 H4 1.7522 -4.1192 -0.3257 H 1 noname 0.0580 37 H5 2.8274 0.0696 -1.3311 H 1 noname 0.0492 38 H6 0.7358 -1.6979 -1.7718 H 1 noname 0.0459 39 H7 0.2999 -2.4214 -0.0834 H 1 noname 0.0459 40 H8 4.1368 -0.4369 1.1283 H 1 noname 0.0247 41 H9 5.2821 -0.9387 -0.1384 H 1 noname 0.0247 42 H10 4.6235 0.7150 -0.1384 H 1 noname 0.0247 43 H11 1.5107 1.5386 -0.5715 H 1 noname 0.0632 44 H12 1.2418 3.9098 0.2530 H 1 noname 0.0645 45 H13 2.3743 -3.9651 3.4064 H 1 noname 0.0652 46 H14 1.1318 -3.1227 7.4716 H 1 noname 0.0900 47 H15 2.4332 -4.9006 5.9260 H 1 noname 0.0644 48 H16 1.7961 4.1171 4.7383 H 1 noname 0.0634 49 H17 0.0439 5.3624 1.0194 H 1 noname 0.0630 50 H18 -0.1458 7.6789 1.8844 H 1 noname 0.0650 51 H19 2.0212 5.5751 6.4128 H 1 noname 0.0615 52 H20 2.4382 7.3315 5.8602 H 1 noname 0.0615 53 H21 0.8350 6.9212 7.6460 H 1 noname 0.2105 54 H22 2.2945 9.4820 4.8732 H 1 noname 0.0535 55 H23 2.4660 8.5440 3.3701 H 1 noname 0.0535 56 H24 1.5387 10.0634 3.3701 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 2 17 12 14 1 18 13 17 1 19 15 18 1 20 15 19 2 21 16 20 1 22 17 20 2 23 18 21 1 24 19 22 1 25 20 23 1 26 21 22 2 27 23 24 2 28 23 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 26 29 1 33 27 28 1 34 28 30 1 35 29 31 1 36 30 32 1 37 2 33 1 38 2 34 1 39 3 35 1 40 3 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 13 43 1 48 17 44 1 49 19 45 1 50 21 46 1 51 22 47 1 52 24 48 1 53 25 49 1 54 27 50 1 55 29 51 1 56 29 52 1 57 31 53 1 58 32 54 1 59 32 55 1 60 32 56 1 @SUBSTRUCTURE 1 noname 1