@MOLECULE 76968782 46 45 1 SMALL USER_CHARGES @ATOM 1 O1 3.3015 5.0067 -0.6172 O.3 1 noname -0.2080 2 O2 4.6896 6.7200 -0.1584 O.2 1 noname -0.2554 3 C1 2.5117 -1.3752 0.3878 C.3 1 noname -0.0205 4 C2 1.4574 -0.3364 0.0002 C.3 1 noname -0.0464 5 C3 2.1512 0.9453 -0.4655 C.3 1 noname -0.0500 6 C4 1.0969 1.9841 -0.8531 C.3 1 noname -0.0420 7 C5 3.3355 -1.6637 -0.7449 C.3 1 noname -0.0432 8 C6 1.7908 3.2657 -1.3188 C.3 1 noname -0.0264 9 C7 1.8178 -2.6568 0.8535 C.2 1 noname -0.0851 10 C8 0.2302 1.4325 -1.9868 C.3 1 noname -0.0624 11 C9 4.3898 -2.7025 -0.3574 C.3 1 noname -0.0347 12 C10 2.6576 3.8172 -0.1850 C.3 1 noname 0.0566 13 C11 1.4863 -2.8293 2.2338 C.3 1 noname -0.0439 14 C12 1.5230 -3.6104 -0.0255 C.2 1 noname -0.0920 15 C13 5.2136 -2.9911 -1.4901 C.2 1 noname -0.0956 16 C14 6.2040 -3.8726 -1.3848 C.2 1 noname -0.0991 17 C15 4.1227 5.6729 0.2221 C.2 1 noname 0.1383 18 C16 4.3487 5.1704 1.5741 C.3 1 noname 0.0220 19 H1 3.1292 -0.9822 1.1955 H 1 noname 0.0348 20 H2 0.8294 -0.1164 0.8636 H 1 noname 0.0273 21 H3 0.8399 -0.7293 -0.8075 H 1 noname 0.0273 22 H4 2.7687 1.3382 0.3422 H 1 noname 0.0269 23 H5 2.7792 0.7253 -1.3289 H 1 noname 0.0269 24 H6 0.4690 2.2040 0.0103 H 1 noname 0.0300 25 H7 2.7180 -2.0566 -1.5526 H 1 noname 0.0276 26 H8 3.8298 -0.7507 -1.0767 H 1 noname 0.0276 27 H9 1.0397 4.0058 -1.5949 H 1 noname 0.0293 28 H10 2.4187 3.0458 -2.1821 H 1 noname 0.0293 29 H11 -0.5210 2.1726 -2.2629 H 1 noname 0.0233 30 H12 -0.2642 0.5195 -1.6550 H 1 noname 0.0233 31 H13 0.8581 1.2126 -2.8502 H 1 noname 0.0233 32 H14 3.8955 -3.6156 -0.0256 H 1 noname 0.0309 33 H15 5.0073 -2.3096 0.4504 H 1 noname 0.0309 34 H16 2.0296 4.0372 0.6784 H 1 noname 0.0573 35 H17 3.4087 3.0772 0.0911 H 1 noname 0.0573 36 H18 0.8092 -2.0346 2.5469 H 1 noname 0.0276 37 H19 1.0015 -3.7956 2.3730 H 1 noname 0.0276 38 H20 2.3955 -2.7893 2.8336 H 1 noname 0.0276 39 H21 1.0740 -4.4397 0.2759 H 1 noname 0.0537 40 H22 1.7525 -3.4910 -0.9811 H 1 noname 0.0537 41 H23 5.0467 -2.5347 -2.3526 H 1 noname 0.0569 42 H24 6.3708 -4.3289 -0.5222 H 1 noname 0.0534 43 H25 6.7743 -4.0723 -2.1689 H 1 noname 0.0534 44 H26 4.0304 5.9203 2.2983 H 1 noname 0.0336 45 H27 3.7749 4.2556 1.7223 H 1 noname 0.0336 46 H28 5.4094 4.9602 1.7111 H 1 noname 0.0336 @BOND 1 1 12 1 2 1 17 1 3 2 17 2 4 3 4 1 5 3 7 1 6 3 9 1 7 3 19 1 8 4 5 1 9 4 20 1 10 4 21 1 11 5 6 1 12 5 22 1 13 5 23 1 14 6 8 1 15 6 10 1 16 6 24 1 17 7 11 1 18 7 25 1 19 7 26 1 20 8 12 1 21 8 27 1 22 8 28 1 23 9 13 1 24 9 14 2 25 10 29 1 26 10 30 1 27 10 31 1 28 11 15 1 29 11 32 1 30 11 33 1 31 12 34 1 32 12 35 1 33 13 36 1 34 13 37 1 35 13 38 1 36 14 39 1 37 14 40 1 38 15 16 2 39 15 41 1 40 16 42 1 41 16 43 1 42 17 18 1 43 18 44 1 44 18 45 1 45 18 46 1 @SUBSTRUCTURE 1 noname 1