@MOLECULE DB01224 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 3.5034 -0.2820 0.7612 S.3 1 noname -0.0836 2 C1 2.1897 0.7672 0.2010 C.2 1 noname 0.0148 3 C2 3.6143 -1.6632 -0.3126 C.2 1 noname -0.0012 4 C3 0.9191 0.2129 -0.1324 C.2 1 noname 0.0220 5 C4 2.3677 2.1905 0.1848 C.2 1 noname -0.0248 6 C5 2.4947 -2.4334 -0.7745 C.2 1 noname -0.0004 7 C6 4.9556 -2.0090 -0.6484 C.2 1 noname -0.0272 8 N1 0.6187 -1.0545 -0.1211 N.2 1 noname -0.2260 9 C7 -0.2042 1.0082 -0.4985 C.2 1 noname -0.0123 10 C8 1.2411 2.9951 -0.1865 C.2 1 noname -0.0510 11 C9 1.1662 -2.1938 -0.3600 C.2 1 noname -0.0452 12 C10 2.7527 -3.5750 -1.6189 C.2 1 noname -0.0284 13 C11 5.1848 -3.1469 -1.4612 C.2 1 noname -0.0492 14 C12 -0.0290 2.4108 -0.5196 C.2 1 noname -0.0472 15 N2 0.2510 -3.1910 -0.1554 N.3 1 noname -0.1093 16 C13 4.0952 -3.9159 -1.9557 C.2 1 noname -0.0493 17 C14 0.5535 -4.2542 0.8048 C.3 1 noname 0.0174 18 C15 -1.0599 -3.1652 -0.7898 C.3 1 noname 0.0174 19 C16 -0.6671 -4.8504 1.5530 C.3 1 noname 0.0116 20 C17 -2.1426 -3.0509 0.3361 C.3 1 noname 0.0116 21 N3 -1.8859 -3.9650 1.5012 N.3 1 noname -0.2984 22 C18 -3.0809 -4.7648 1.7656 C.3 1 noname 0.0219 23 C19 -2.9717 -5.4016 3.1525 C.3 1 noname 0.0595 24 O1 -4.1323 -6.1784 3.4093 O.3 1 noname -0.3776 25 C20 -4.0310 -6.7694 4.6965 C.3 1 noname 0.0699 26 C21 -5.2815 -7.6064 4.9733 C.3 1 noname 0.0666 27 O2 -5.1802 -8.1974 6.2605 O.3 1 noname -0.3938 28 H1 3.3241 2.6440 0.4452 H 1 noname 0.0635 29 H2 5.7938 -1.4121 -0.2888 H 1 noname 0.0634 30 H3 -1.1642 0.5594 -0.7536 H 1 noname 0.0645 31 H4 1.3531 4.0789 -0.2163 H 1 noname 0.0623 32 H5 1.9320 -4.1808 -2.0031 H 1 noname 0.0630 33 H6 6.2072 -3.4330 -1.7081 H 1 noname 0.0623 34 H7 -0.8742 3.0424 -0.7931 H 1 noname 0.0623 35 H8 4.2908 -4.7742 -2.5985 H 1 noname 0.0622 36 H9 0.9671 -5.0575 0.1950 H 1 noname 0.0448 37 H10 1.1729 -3.7678 1.5583 H 1 noname 0.0448 38 H11 -1.0857 -2.2508 -1.3826 H 1 noname 0.0448 39 H12 -1.1742 -4.1337 -1.2766 H 1 noname 0.0448 40 H13 -0.9452 -5.7584 1.0180 H 1 noname 0.0444 41 H14 -0.3902 -4.9014 2.6060 H 1 noname 0.0444 42 H15 -2.0674 -2.0423 0.7427 H 1 noname 0.0444 43 H16 -3.0822 -3.3957 -0.0957 H 1 noname 0.0444 44 H17 -3.9132 -4.0615 1.7913 H 1 noname 0.0454 45 H18 -3.0710 -5.5709 1.0320 H 1 noname 0.0454 46 H19 -2.1448 -6.1116 3.1339 H 1 noname 0.0579 47 H20 -2.9871 -4.6021 3.8933 H 1 noname 0.0579 48 H21 -3.1779 -7.4455 4.6397 H 1 noname 0.0590 49 H22 -4.0202 -5.9361 5.3991 H 1 noname 0.0590 50 H23 -6.1346 -6.9303 5.0301 H 1 noname 0.0587 51 H24 -5.2924 -8.4397 4.2707 H 1 noname 0.0587 52 H25 -5.1869 -9.1536 6.1750 H 1 noname 0.2101 @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 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 6 12 1 12 7 13 2 13 8 11 2 14 9 14 2 15 10 14 1 16 11 15 1 17 12 16 2 18 13 16 1 19 15 17 1 20 15 18 1 21 17 19 1 22 18 20 1 23 19 21 1 24 20 21 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 5 28 1 32 7 29 1 33 9 30 1 34 10 31 1 35 12 32 1 36 13 33 1 37 14 34 1 38 16 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 18 39 1 43 19 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 27 52 1 @SUBSTRUCTURE 1 noname 1