@MOLECULE 58750526 57 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.0645 -0.2651 -0.0220 O.3 1 noname -0.3176 2 O2 1.8586 0.5661 -1.0440 O.3 1 noname -0.2015 3 O3 0.9565 0.4256 -1.9988 O.3 1 noname -0.2015 4 O4 -4.9649 -3.9187 -10.6598 O.3 1 noname -0.2189 5 O5 -4.1071 -1.8769 -10.2500 O.2 1 noname -0.2559 6 C1 1.9749 0.2558 1.3432 C.3 1 noname 0.0015 7 C2 3.1013 1.2732 1.5356 C.3 1 noname -0.0484 8 C3 -0.9357 -1.0747 -2.0554 C.3 1 noname 0.0015 9 C4 1.1059 0.6755 0.1560 C.3 1 noname 0.1941 10 C5 -0.2724 0.1076 -1.3460 C.3 1 noname 0.1941 11 C6 -1.2998 -0.6720 -3.4859 C.3 1 noname -0.0484 12 C7 3.9704 0.8534 2.7228 C.3 1 noname -0.0531 13 C8 -1.9630 -1.8543 -4.1953 C.3 1 noname -0.0531 14 C9 5.0967 1.8708 2.9153 C.3 1 noname -0.0533 15 C10 -2.3271 -1.4517 -5.6258 C.3 1 noname -0.0533 16 C11 5.9658 1.4510 4.1025 C.3 1 noname -0.0533 17 C12 -2.9904 -2.6339 -6.3352 C.3 1 noname -0.0528 18 C13 7.0921 2.4685 4.2950 C.3 1 noname -0.0535 19 C14 -3.3544 -2.2313 -7.7657 C.3 1 noname -0.0439 20 C15 7.9612 2.0487 5.4822 C.3 1 noname -0.0561 21 C16 -4.0177 -3.4135 -8.4752 C.3 1 noname 0.0335 22 C17 9.0876 3.0661 5.6747 C.3 1 noname -0.0654 23 C18 -4.3651 -3.0293 -9.8402 C.2 1 noname 0.1348 24 H1 1.3636 0.2156 2.2447 H 1 noname 0.0319 25 H2 2.4029 -0.7280 1.1503 H 1 noname 0.0319 26 H3 2.6733 2.2569 1.7285 H 1 noname 0.0268 27 H4 3.7126 1.3133 0.6341 H 1 noname 0.0268 28 H5 -1.8394 -1.3608 -1.5173 H 1 noname 0.0319 29 H6 -0.2451 -1.9177 -2.0798 H 1 noname 0.0319 30 H7 0.6841 1.6777 0.2327 H 1 noname 0.0954 31 H8 -0.8923 1.0035 -1.3107 H 1 noname 0.0954 32 H9 -1.9903 0.1709 -3.4615 H 1 noname 0.0268 33 H10 -0.3960 -0.3860 -4.0240 H 1 noname 0.0268 34 H11 3.3590 0.8133 3.6244 H 1 noname 0.0266 35 H12 4.3983 -0.1303 2.5300 H 1 noname 0.0266 36 H13 -2.8667 -2.1404 -3.6573 H 1 noname 0.0266 37 H14 -1.2725 -2.6973 -4.2197 H 1 noname 0.0266 38 H15 4.6687 2.8545 3.1082 H 1 noname 0.0266 39 H16 5.7080 1.9110 2.0138 H 1 noname 0.0266 40 H17 -3.0176 -0.6087 -5.6014 H 1 noname 0.0266 41 H18 -1.4234 -1.1656 -6.1639 H 1 noname 0.0266 42 H19 5.3544 1.4109 5.0041 H 1 noname 0.0266 43 H20 6.3938 0.4673 3.9096 H 1 noname 0.0266 44 H21 -3.8941 -2.9200 -5.7972 H 1 noname 0.0267 45 H22 -2.2998 -3.4769 -6.3597 H 1 noname 0.0267 46 H23 6.6641 3.4522 4.4879 H 1 noname 0.0266 47 H24 7.7035 2.5086 3.3935 H 1 noname 0.0266 48 H25 -4.0450 -1.3883 -7.7413 H 1 noname 0.0272 49 H26 -2.4507 -1.9452 -8.3038 H 1 noname 0.0272 50 H27 7.3499 2.0085 6.3838 H 1 noname 0.0264 51 H28 8.3892 1.0650 5.2893 H 1 noname 0.0264 52 H29 -4.9214 -3.6996 -7.9371 H 1 noname 0.0372 53 H30 -3.3271 -4.2565 -8.4996 H 1 noname 0.0372 54 H31 9.7067 2.7670 6.5205 H 1 noname 0.0230 55 H32 8.6596 4.0498 5.8676 H 1 noname 0.0230 56 H33 9.6989 3.1063 4.7732 H 1 noname 0.0230 57 H34 -5.5761 -3.6058 -11.3591 H 1 noname 0.2213 @BOND 1 1 9 1 2 1 10 1 3 2 3 1 4 2 9 1 5 3 10 1 6 4 23 1 7 4 57 1 8 5 23 2 9 6 7 1 10 6 9 1 11 6 24 1 12 6 25 1 13 7 12 1 14 7 26 1 15 7 27 1 16 8 10 1 17 8 11 1 18 8 28 1 19 8 29 1 20 9 30 1 21 10 31 1 22 11 13 1 23 11 32 1 24 11 33 1 25 12 14 1 26 12 34 1 27 12 35 1 28 13 15 1 29 13 36 1 30 13 37 1 31 14 16 1 32 14 38 1 33 14 39 1 34 15 17 1 35 15 40 1 36 15 41 1 37 16 18 1 38 16 42 1 39 16 43 1 40 17 19 1 41 17 44 1 42 17 45 1 43 18 20 1 44 18 46 1 45 18 47 1 46 19 21 1 47 19 48 1 48 19 49 1 49 20 22 1 50 20 50 1 51 20 51 1 52 21 23 1 53 21 52 1 54 21 53 1 55 22 54 1 56 22 55 1 57 22 56 1 @SUBSTRUCTURE 1 noname 1