@MOLECULE 91617490 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 -5.3462 0.2021 -0.6242 O.3 1 noname -0.2073 2 O2 -4.7473 2.3254 -0.1709 O.2 1 noname -0.2541 3 C1 0.4436 2.6165 0.6416 C.3 1 noname -0.0263 4 C2 1.7810 1.8554 0.2117 C.3 1 noname -0.0326 5 C3 2.9889 2.8880 0.2088 C.3 1 noname -0.0346 6 C4 3.1231 3.6453 1.6087 C.3 1 noname -0.0326 7 C5 3.7661 5.0771 1.3653 C.3 1 noname -0.0266 8 C6 -0.6750 1.5570 0.2950 C.3 1 noname -0.0326 9 C7 0.5678 2.9507 2.1531 C.3 1 noname -0.0470 10 C8 4.9073 5.1371 0.2856 C.3 1 noname -0.0357 11 C9 1.8749 3.7053 2.5783 C.3 1 noname -0.0491 12 C10 1.3540 1.1473 -1.1012 C.3 1 noname -0.0493 13 C11 4.3994 2.5771 -0.3971 C.3 1 noname -0.0496 14 C12 -0.1675 0.8711 -0.9971 C.3 1 noname -0.0493 15 C13 5.4153 3.7704 -0.2605 C.3 1 noname -0.0496 16 C14 4.2888 5.6336 2.6912 C.3 1 noname -0.0473 17 C15 0.1542 4.0348 -0.0199 C.3 1 noname -0.0591 18 C16 -2.1707 1.9737 0.1470 C.3 1 noname -0.0315 19 C17 6.0892 5.9372 0.8367 C.3 1 noname -0.0499 20 C18 2.6974 6.0668 0.8970 C.3 1 noname -0.0591 21 C19 5.4802 4.7966 3.1613 C.3 1 noname -0.0527 22 C20 6.6349 5.3232 2.2513 C.3 1 noname -0.0530 23 C21 -3.0127 0.7411 -0.1887 C.3 1 noname 0.0365 24 C22 -2.6623 2.5847 1.4608 C.3 1 noname -0.0617 25 C23 -4.4128 1.1312 -0.3273 C.2 1 noname 0.1400 26 C24 -6.6793 0.3620 -0.1621 C.3 1 noname 0.0536 27 C25 -7.5278 -0.8206 -0.6335 C.3 1 noname -0.0409 28 H1 2.0105 1.0074 0.8895 H 1 noname 0.0311 29 H2 2.6627 3.6270 -0.5314 H 1 noname 0.0309 30 H3 3.8845 3.1135 2.1959 H 1 noname 0.0311 31 H4 -0.6805 0.7825 1.0682 H 1 noname 0.0311 32 H5 -0.3027 3.5245 2.4711 H 1 noname 0.0272 33 H6 0.6073 1.9880 2.6628 H 1 noname 0.0272 34 H7 4.4650 5.6433 -0.5724 H 1 noname 0.0308 35 H8 1.6378 4.7456 2.8013 H 1 noname 0.0270 36 H9 2.1852 3.3179 3.5487 H 1 noname 0.0270 37 H10 1.5467 1.8056 -1.9483 H 1 noname 0.0270 38 H11 1.9241 0.2353 -1.2781 H 1 noname 0.0270 39 H12 4.2923 2.3096 -1.4484 H 1 noname 0.0270 40 H13 4.8452 1.7308 0.1254 H 1 noname 0.0270 41 H14 -0.6748 1.3018 -1.8604 H 1 noname 0.0270 42 H15 -0.3842 -0.1947 -0.9262 H 1 noname 0.0270 43 H16 5.9235 3.9256 -1.2122 H 1 noname 0.0270 44 H17 6.1779 3.4053 0.4274 H 1 noname 0.0270 45 H18 3.4976 5.5920 3.4398 H 1 noname 0.0272 46 H19 4.6035 6.6679 2.5524 H 1 noname 0.0272 47 H20 -0.7853 4.4306 0.3657 H 1 noname 0.0236 48 H21 0.0848 3.9236 -1.1020 H 1 noname 0.0236 49 H22 0.9649 4.7215 0.2236 H 1 noname 0.0236 50 H23 -2.2659 2.7077 -0.6531 H 1 noname 0.0308 51 H24 5.7891 6.9749 0.9828 H 1 noname 0.0269 52 H25 6.9013 5.9634 0.1101 H 1 noname 0.0269 53 H26 3.1530 7.0435 0.7343 H 1 noname 0.0236 54 H27 1.9211 6.1501 1.6577 H 1 noname 0.0236 55 H28 2.2567 5.7117 -0.0345 H 1 noname 0.0236 56 H29 5.2950 3.7452 2.9414 H 1 noname 0.0267 57 H30 5.7397 4.9536 4.2083 H 1 noname 0.0267 58 H31 7.1989 6.0877 2.7857 H 1 noname 0.0266 59 H32 7.2953 4.4771 2.0610 H 1 noname 0.0266 60 H33 -2.9175 0.0071 0.6114 H 1 noname 0.0375 61 H34 -2.6625 0.3058 -1.1247 H 1 noname 0.0375 62 H35 -3.7075 2.8759 1.3573 H 1 noname 0.0233 63 H36 -2.5671 1.8507 2.2609 H 1 noname 0.0233 64 H37 -2.0624 3.4628 1.7000 H 1 noname 0.0233 65 H38 -7.0934 1.2881 -0.5608 H 1 noname 0.0570 66 H39 -6.6840 0.4012 0.9272 H 1 noname 0.0570 67 H40 -8.5511 -0.6979 -0.2788 H 1 noname 0.0254 68 H41 -7.5231 -0.8598 -1.7228 H 1 noname 0.0254 69 H42 -7.1137 -1.7467 -0.2348 H 1 noname 0.0254 @BOND 1 1 25 1 2 1 26 1 3 2 25 2 4 3 4 1 5 3 8 1 6 3 9 1 7 3 17 1 8 4 5 1 9 4 12 1 10 4 28 1 11 5 6 1 12 5 13 1 13 5 29 1 14 6 7 1 15 6 11 1 16 6 30 1 17 7 10 1 18 7 16 1 19 7 20 1 20 8 14 1 21 8 18 1 22 8 31 1 23 9 11 1 24 9 32 1 25 9 33 1 26 10 15 1 27 10 19 1 28 10 34 1 29 11 35 1 30 11 36 1 31 12 14 1 32 12 37 1 33 12 38 1 34 13 15 1 35 13 39 1 36 13 40 1 37 14 41 1 38 14 42 1 39 15 43 1 40 15 44 1 41 16 21 1 42 16 45 1 43 16 46 1 44 17 47 1 45 17 48 1 46 17 49 1 47 18 23 1 48 18 24 1 49 18 50 1 50 19 22 1 51 19 51 1 52 19 52 1 53 20 53 1 54 20 54 1 55 20 55 1 56 21 22 1 57 21 56 1 58 21 57 1 59 22 58 1 60 22 59 1 61 23 25 1 62 23 60 1 63 23 61 1 64 24 62 1 65 24 63 1 66 24 64 1 67 26 27 1 68 26 65 1 69 26 66 1 70 27 67 1 71 27 68 1 72 27 69 1 @SUBSTRUCTURE 1 noname 1