@MOLECULE 100964109 52 53 1 SMALL USER_CHARGES @ATOM 1 O1 -6.3035 -0.5486 -0.3432 O.3 1 noname -0.3926 2 O2 -8.6026 1.0893 2.7418 O.3 1 noname -0.3926 3 O3 -2.5989 -2.9811 1.9183 O.3 1 noname -0.3930 4 O4 -8.3476 0.5133 7.7492 O.3 1 noname -0.2189 5 O5 -6.6003 1.3874 6.6286 O.2 1 noname -0.2559 6 C1 -6.1376 -0.5072 2.0600 C.3 1 noname -0.0097 7 C2 -7.1544 -0.7959 3.1542 C.3 1 noname -0.0093 8 C3 -6.8852 -1.0620 0.8461 C.3 1 noname 0.0597 9 C4 -8.4462 -0.2998 2.4924 C.3 1 noname 0.0598 10 C5 -8.3178 -0.5371 0.9816 C.3 1 noname -0.0002 11 C6 -4.8214 -1.1906 2.4073 C.3 1 noname -0.0452 12 C7 -6.8447 0.0674 4.3788 C.3 1 noname -0.0383 13 C8 -3.7193 -0.9058 1.3702 C.3 1 noname -0.0266 14 C9 -7.8673 -0.2229 5.4793 C.3 1 noname 0.0338 15 C10 -2.4168 -1.5686 1.7882 C.3 1 noname 0.0545 16 C11 -1.4033 -1.2744 0.6852 C.3 1 noname -0.0229 17 C12 -7.5717 0.6009 6.6479 C.2 1 noname 0.1348 18 C13 -0.0384 -1.8801 1.0570 C.3 1 noname 0.0068 19 C14 0.9493 -1.6354 0.0280 C.2 1 noname -0.0578 20 C15 1.7536 -0.4467 0.1194 C.2 1 noname -0.0650 21 C16 1.0970 -2.5854 -1.0433 C.2 1 noname -0.0650 22 C17 2.7153 -0.1830 -0.8925 C.2 1 noname -0.0635 23 C18 2.0554 -2.3338 -2.0619 C.2 1 noname -0.0635 24 C19 2.8492 -1.1321 -1.9711 C.2 1 noname -0.0694 25 H1 -5.9414 0.5588 1.9497 H 1 noname 0.0333 26 H2 -7.1926 -1.8742 3.3085 H 1 noname 0.0333 27 H3 -6.8977 -2.1504 0.9023 H 1 noname 0.0604 28 H4 -9.3279 -0.7890 2.9065 H 1 noname 0.0604 29 H5 -9.0194 -1.3128 0.6747 H 1 noname 0.0319 30 H6 -8.4911 0.3987 0.4504 H 1 noname 0.0319 31 H7 -4.9795 -2.2664 2.4834 H 1 noname 0.0271 32 H8 -4.4524 -0.8265 3.3662 H 1 noname 0.0271 33 H9 -6.8965 1.1207 4.1033 H 1 noname 0.0276 34 H10 -5.8437 -0.1641 4.7428 H 1 noname 0.0276 35 H11 -4.0271 -1.2908 0.3979 H 1 noname 0.0293 36 H12 -3.5616 0.1697 1.2895 H 1 noname 0.0293 37 H13 -8.8683 0.0086 5.1153 H 1 noname 0.0372 38 H14 -7.8154 -1.2762 5.7548 H 1 noname 0.0372 39 H15 -2.0804 -1.1062 2.7215 H 1 noname 0.0600 40 H16 -6.7824 -0.9040 -1.1209 H 1 noname 0.2104 41 H17 -9.4279 1.4062 2.3190 H 1 noname 0.2104 42 H18 -1.7503 -1.7088 -0.2523 H 1 noname 0.0296 43 H19 -1.2741 -0.2009 0.5476 H 1 noname 0.0296 44 H20 -0.1467 -2.9541 1.2087 H 1 noname 0.0317 45 H21 0.2559 -1.3787 1.9791 H 1 noname 0.0317 46 H22 -2.8863 -3.3540 1.0588 H 1 noname 0.2104 47 H23 -7.9625 0.6816 8.6345 H 1 noname 0.2213 48 H24 1.6352 0.1986 0.9004 H 1 noname 0.0625 49 H25 0.5218 -3.4273 -1.0709 H 1 noname 0.0625 50 H26 3.2958 0.6550 -0.8575 H 1 noname 0.0622 51 H27 2.1790 -2.9855 -2.8368 H 1 noname 0.0622 52 H28 3.5356 -0.9453 -2.7021 H 1 noname 0.0622 @BOND 1 8 1 1 2 1 40 1 3 9 2 1 4 2 41 1 5 15 3 1 6 3 46 1 7 4 17 1 8 4 47 1 9 5 17 2 10 6 7 1 11 6 8 1 12 6 11 1 13 6 25 1 14 7 9 1 15 7 12 1 16 7 26 1 17 8 10 1 18 8 27 1 19 9 10 1 20 9 28 1 21 10 29 1 22 10 30 1 23 11 13 1 24 11 31 1 25 11 32 1 26 12 14 1 27 12 33 1 28 12 34 1 29 13 15 1 30 13 35 1 31 13 36 1 32 14 17 1 33 14 37 1 34 14 38 1 35 15 16 1 36 15 39 1 37 16 18 1 38 16 42 1 39 16 43 1 40 18 19 1 41 18 44 1 42 18 45 1 43 19 20 2 44 19 21 1 45 20 22 1 46 20 48 1 47 21 23 2 48 21 49 1 49 22 24 2 50 22 50 1 51 23 24 1 52 23 51 1 53 24 52 1 @SUBSTRUCTURE 1 noname 1