@MOLECULE 57345621 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8386 3.4675 0.1688 O.3 1 noname -0.2663 2 O2 2.7770 -0.6605 1.0353 O.3 1 noname -0.2747 3 O3 -0.8807 2.3310 2.4396 O.3 1 noname -0.2711 4 O4 0.2386 -2.4755 6.7809 O.3 1 noname -0.2852 5 C1 0.8958 0.6803 1.9807 C.2 1 noname 0.0179 6 C2 1.2455 2.3094 -0.4885 C.2 1 noname -0.0015 7 C3 0.1500 2.5285 0.4006 C.2 1 noname 0.0212 8 C4 1.8687 0.3680 0.9702 C.2 1 noname 0.0035 9 C5 0.0659 1.8025 1.6314 C.2 1 noname 0.0406 10 C6 2.0425 1.1833 -0.1804 C.2 1 noname -0.0225 11 C7 0.7510 -0.1085 3.2427 C.2 1 noname -0.0484 12 C8 1.5384 3.1321 -1.6629 C.2 1 noname -0.0383 13 C9 -0.2588 0.1541 4.2214 C.2 1 noname -0.0281 14 C10 1.6168 -1.1972 3.6340 C.2 1 noname -0.0281 15 C11 2.4211 2.7246 -2.7102 C.2 1 noname -0.0421 16 C12 0.9287 4.4031 -1.8483 C.2 1 noname -0.0421 17 C13 -0.4388 -0.6084 5.3948 C.2 1 noname -0.0254 18 C14 1.3771 -2.0571 4.7316 C.2 1 noname -0.0254 19 C15 0.3673 -1.7261 5.6431 C.2 1 noname 0.0073 20 C16 2.5621 3.4546 -3.9026 C.2 1 noname -0.0559 21 C17 0.9152 5.0361 -3.1003 C.2 1 noname -0.0559 22 C18 1.7487 4.5724 -4.1274 C.2 1 noname -0.0556 23 C19 -1.9931 2.9353 -0.5042 C.3 1 noname 0.0424 24 C20 2.2152 -1.9296 0.6146 C.3 1 noname 0.0423 25 H1 2.7986 0.9132 -0.8053 H 1 noname 0.0657 26 H2 -0.9140 0.9235 4.1463 H 1 noname 0.0630 27 H3 2.4956 -1.3945 3.1520 H 1 noname 0.0630 28 H4 2.9801 1.8756 -2.6647 H 1 noname 0.0629 29 H5 0.4692 4.8930 -1.0837 H 1 noname 0.0629 30 H6 -1.1539 -0.3294 6.0818 H 1 noname 0.0650 31 H7 1.9526 -2.8731 4.8909 H 1 noname 0.0650 32 H8 3.2284 3.1508 -4.6174 H 1 noname 0.0622 33 H9 0.2955 5.8324 -3.2592 H 1 noname 0.0622 34 H10 -0.9723 3.2887 2.2528 H 1 noname 0.2183 35 H11 1.7682 5.0457 -5.0311 H 1 noname 0.0622 36 H12 -2.7256 3.7289 -0.6518 H 1 noname 0.0535 37 H13 -2.4331 2.1426 0.1009 H 1 noname 0.0535 38 H14 -1.6954 2.5311 -1.4717 H 1 noname 0.0535 39 H15 2.9770 -2.7058 0.6864 H 1 noname 0.0535 40 H16 1.3737 -2.1857 1.2583 H 1 noname 0.0535 41 H17 1.8726 -1.8511 -0.4172 H 1 noname 0.0535 42 H18 -0.4739 -2.1010 7.3398 H 1 noname 0.2181 @BOND 1 1 7 1 2 1 23 1 3 2 8 1 4 2 24 1 5 3 9 1 6 3 34 1 7 4 19 1 8 4 42 1 9 5 8 2 10 5 9 1 11 5 11 1 12 6 7 1 13 6 10 2 14 6 12 1 15 7 9 2 16 8 10 1 17 10 25 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 16 1 22 13 17 1 23 13 26 1 24 14 18 2 25 14 27 1 26 15 20 1 27 15 28 1 28 16 21 2 29 16 29 1 30 17 19 2 31 17 30 1 32 18 19 1 33 18 31 1 34 20 22 2 35 20 32 1 36 21 22 1 37 21 33 1 38 22 35 1 39 23 36 1 40 23 37 1 41 23 38 1 42 24 39 1 43 24 40 1 44 24 41 1 @SUBSTRUCTURE 1 noname 1