@MOLECULE DB07007 42 45 1 SMALL USER_CHARGES @ATOM 1 S1 2.2818 0.2904 0.2274 S.3 1 noname -0.2263 2 C1 0.6264 -0.2959 0.2392 C.2 1 noname 0.0547 3 C2 1.9828 2.0042 0.5071 C.2 1 noname 0.0234 4 C3 0.2491 -1.5979 0.0288 C.2 1 noname -0.0379 5 C4 -0.1507 0.8526 0.4974 C.2 1 noname 0.0498 6 C5 0.5858 2.0526 0.6288 C.2 1 noname 0.0263 7 N1 -0.9485 -2.0598 -0.0431 N.2 1 noname -0.2480 8 N2 1.2177 -2.4681 -0.1149 N.3 1 noname -0.1281 9 O1 -1.5045 0.8872 0.7284 O.3 1 noname -0.2626 10 C6 -2.2079 -1.4545 0.0404 C.3 1 noname 0.0996 11 C7 -2.3167 0.0798 -0.1545 C.3 1 noname 0.0782 12 C8 -2.7304 -1.7248 1.4301 C.3 1 noname 0.0781 13 O2 -2.8636 -3.0906 1.8371 O.3 1 noname -0.2742 14 C9 -3.2747 -3.2889 3.1420 C.2 1 noname -0.0044 15 C10 -3.3525 -4.6686 3.4486 C.2 1 noname -0.0227 16 C11 -3.5926 -2.2957 4.1375 C.2 1 noname -0.0306 17 C12 -3.7996 -5.0372 4.7286 C.2 1 noname -0.0402 18 C13 -4.0622 -2.6504 5.4199 C.2 1 noname -0.0506 19 C14 -4.2046 -4.0348 5.6808 C.2 1 noname -0.0584 20 C15 -4.0551 -6.4566 5.0011 C.3 1 noname 0.0210 21 C16 -4.9762 -4.3924 6.8977 C.3 1 noname 0.0133 22 N3 -5.4875 -6.4381 5.4086 N.3 1 noname -0.3123 23 C17 -5.8882 -5.6231 6.6071 C.3 1 noname -0.0004 24 H1 2.5809 2.9114 0.5931 H 1 noname 0.0740 25 H2 0.0841 3.0010 0.8211 H 1 noname 0.0659 26 H3 1.0065 -3.4542 -0.1703 H 1 noname 0.1258 27 H4 2.1756 -2.1529 -0.1703 H 1 noname 0.1258 28 H5 -2.6845 -1.9544 -0.8029 H 1 noname 0.0600 29 H6 -3.3392 0.3576 0.1010 H 1 noname 0.0595 30 H7 -1.9242 0.2994 -1.1474 H 1 noname 0.0595 31 H8 -1.9871 -1.3191 2.1164 H 1 noname 0.0595 32 H9 -3.7523 -1.3462 1.4476 H 1 noname 0.0595 33 H10 -3.0751 -5.4280 2.7175 H 1 noname 0.0653 34 H11 -3.4733 -1.2360 3.9121 H 1 noname 0.0650 35 H12 -4.3020 -1.8956 6.1688 H 1 noname 0.0626 36 H13 -3.9684 -7.0036 4.0623 H 1 noname 0.0478 37 H14 -3.4534 -6.7510 5.8610 H 1 noname 0.0478 38 H15 -4.2376 -4.6990 7.6384 H 1 noname 0.0329 39 H16 -5.6274 -3.5414 7.0973 H 1 noname 0.0329 40 H17 -6.1709 -6.9658 4.8846 H 1 noname 0.1225 41 H18 -5.7725 -6.2972 7.4559 H 1 noname 0.0431 42 H19 -6.8714 -5.2237 6.3585 H 1 noname 0.0431 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 2 7 4 8 1 8 5 9 1 9 5 6 1 10 7 10 1 11 9 11 1 12 10 12 1 13 10 11 1 14 12 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 19 1 23 19 21 1 24 20 22 1 25 21 23 1 26 22 23 1 27 3 24 1 28 6 25 1 29 8 26 1 30 8 27 1 31 10 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 15 33 1 37 16 34 1 38 18 35 1 39 20 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 22 40 1 44 23 41 1 45 23 42 1 @SUBSTRUCTURE 1 noname 1