@MOLECULE DB00867 42 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.1104 -0.4167 -3.4837 O.3 1 noname -0.2861 2 C1 1.2900 0.5744 -2.5849 C.2 1 noname -0.0012 3 C2 0.3971 0.7268 -1.5306 C.2 1 noname -0.0289 4 C3 2.3680 1.4425 -2.7137 C.2 1 noname -0.0289 5 C4 0.5820 1.7474 -0.6051 C.2 1 noname -0.0395 6 C5 2.5530 2.4630 -1.7882 C.2 1 noname -0.0395 7 C6 1.6600 2.6154 -0.7340 C.2 1 noname -0.0540 8 C7 1.8543 3.6873 0.2381 C.3 1 noname 0.0941 9 O2 3.2404 3.9708 0.3593 O.3 1 noname -0.3867 10 C8 1.1163 4.9423 -0.2323 C.3 1 noname 0.0342 11 N1 1.3108 6.0157 0.7411 N.3 1 noname -0.3110 12 C9 1.6681 5.3795 -1.5907 C.3 1 noname -0.0469 13 C10 0.7835 5.5979 2.0391 C.3 1 noname -0.0004 14 C11 0.9871 6.7212 3.0578 C.3 1 noname 0.0108 15 C12 0.4605 6.3040 4.3540 C.2 1 noname -0.0684 16 C13 0.5332 7.1645 5.4433 C.2 1 noname -0.0536 17 C14 -0.1136 5.0465 4.4989 C.2 1 noname -0.0536 18 C15 0.0319 6.7673 6.6774 C.2 1 noname -0.0336 19 C16 -0.6150 4.6493 5.7330 C.2 1 noname -0.0336 20 C17 -0.5422 5.5097 6.8222 C.2 1 noname -0.0086 21 O3 -1.0292 5.1240 8.0208 O.3 1 noname -0.2871 22 H1 0.9603 -1.2446 -3.0214 H 1 noname 0.2181 23 H2 -0.4482 0.0461 -1.4296 H 1 noname 0.0650 24 H3 3.0682 1.3229 -3.5404 H 1 noname 0.0650 25 H4 -0.1182 1.8669 0.2216 H 1 noname 0.0627 26 H5 3.3982 3.1437 -1.8892 H 1 noname 0.0627 27 H6 1.5184 3.3420 1.2159 H 1 noname 0.0668 28 H7 3.4771 4.0192 1.2884 H 1 noname 0.2109 29 H8 0.0438 4.7577 -0.2939 H 1 noname 0.0492 30 H9 1.7427 6.9078 0.5469 H 1 noname 0.1226 31 H10 1.9097 4.4985 -2.1853 H 1 noname 0.0247 32 H11 0.9194 5.9757 -2.1122 H 1 noname 0.0247 33 H12 2.5684 5.9757 -1.4423 H 1 noname 0.0247 34 H13 -0.2901 5.4707 1.9001 H 1 noname 0.0431 35 H14 1.3961 4.7532 2.3543 H 1 noname 0.0431 36 H15 2.0606 6.8485 3.1973 H 1 noname 0.0329 37 H16 0.3744 7.5660 2.7431 H 1 noname 0.0329 38 H17 0.9834 8.1506 5.3297 H 1 noname 0.0626 39 H18 -0.1707 4.3717 3.6447 H 1 noname 0.0626 40 H19 0.0889 7.4420 7.5315 H 1 noname 0.0650 41 H20 -1.0652 3.6631 5.8465 H 1 noname 0.0650 42 H21 -1.0473 4.1652 8.0653 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 1 11 10 11 1 12 10 12 1 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 19 20 1 22 20 21 1 23 1 22 1 24 3 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 8 27 1 29 9 28 1 30 10 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 19 41 1 43 21 42 1 @SUBSTRUCTURE 1 noname 1