@MOLECULE 72941572 65 65 1 SMALL USER_CHARGES @ATOM 1 O1 2.4332 -0.5017 1.8761 O.3 1 noname -0.3919 2 O2 -0.3488 2.6296 1.8583 O.2 1 noname -0.2972 3 O3 7.4655 2.1508 0.7659 O.3 1 noname -0.3897 4 O4 -8.3528 2.3966 -4.4614 O.3 1 noname -0.2096 5 O5 -6.9493 0.6553 -4.7268 O.2 1 noname -0.2545 6 C1 0.5878 1.6152 -0.2409 C.3 1 noname 0.0264 7 C2 1.8148 0.7008 -0.1244 C.3 1 noname 0.0129 8 C3 1.4003 -0.3537 0.9129 C.3 1 noname 0.0679 9 C4 0.1357 0.1786 1.5973 C.3 1 noname 0.0331 10 C5 -0.4496 0.9625 -1.1567 C.3 1 noname -0.0428 11 C6 0.0524 1.6511 1.1920 C.2 1 noname 0.1371 12 C7 2.9235 1.4522 0.3766 C.2 1 noname -0.0831 13 C8 -1.6728 1.8742 -1.2728 C.3 1 noname -0.0526 14 C9 -2.7102 1.2215 -2.1887 C.3 1 noname -0.0532 15 C10 4.0326 1.5648 -0.3487 C.2 1 noname -0.0841 16 C11 6.3646 1.4046 0.2684 C.3 1 noname 0.0655 17 C12 5.1413 2.3162 0.1523 C.3 1 noname -0.0062 18 C13 -3.9334 2.1332 -2.3048 C.3 1 noname -0.0528 19 C14 6.7125 0.8399 -1.1103 C.3 1 noname -0.0241 20 C15 6.0536 0.2536 1.2273 C.3 1 noname -0.0358 21 C16 -4.9708 1.4805 -3.2206 C.3 1 noname -0.0439 22 C17 7.0234 1.9909 -2.0692 C.3 1 noname -0.0508 23 C18 7.3714 1.4262 -3.4480 C.3 1 noname -0.0560 24 C19 -6.1940 2.3922 -3.3368 C.3 1 noname 0.0337 25 C20 7.6823 2.5772 -4.4068 C.3 1 noname -0.0654 26 C21 -7.1840 1.7694 -4.2107 C.2 1 noname 0.1390 27 C22 -9.5227 1.6377 -4.7293 C.3 1 noname 0.0453 28 H1 0.8267 2.6156 -0.6018 H 1 noname 0.0389 29 H2 2.1505 0.2644 -1.0651 H 1 noname 0.0380 30 H3 1.1669 -1.3144 0.4538 H 1 noname 0.0611 31 H4 -0.7355 -0.3533 1.2151 H 1 noname 0.0373 32 H5 0.1134 0.0370 2.6778 H 1 noname 0.0373 33 H6 -0.7506 0.0021 -0.7383 H 1 noname 0.0274 34 H7 -0.0161 0.8085 -2.1449 H 1 noname 0.0274 35 H8 2.8654 1.8887 1.2633 H 1 noname 0.0576 36 H9 -2.1063 2.0283 -0.2847 H 1 noname 0.0267 37 H10 -1.3718 2.8346 -1.6913 H 1 noname 0.0267 38 H11 -3.0113 0.2611 -1.7702 H 1 noname 0.0266 39 H12 -2.2768 1.0675 -3.1769 H 1 noname 0.0266 40 H13 4.0907 1.1283 -1.2354 H 1 noname 0.0573 41 H14 4.8934 2.7185 1.1345 H 1 noname 0.0339 42 H15 5.3628 3.1362 -0.5308 H 1 noname 0.0339 43 H16 2.1688 -1.1745 2.5378 H 1 noname 0.2104 44 H17 -4.3669 2.2872 -1.3166 H 1 noname 0.0267 45 H18 -3.6324 3.0936 -2.7233 H 1 noname 0.0267 46 H19 5.8674 0.2671 -1.4922 H 1 noname 0.0296 47 H20 7.5839 0.1904 -1.0276 H 1 noname 0.0296 48 H21 5.2085 -0.3192 0.8454 H 1 noname 0.0260 49 H22 5.8057 0.6559 2.2095 H 1 noname 0.0260 50 H23 6.9251 -0.3959 1.3100 H 1 noname 0.0260 51 H24 -5.2719 0.5201 -2.8022 H 1 noname 0.0272 52 H25 -4.5374 1.3265 -4.2088 H 1 noname 0.0272 53 H26 6.1520 2.6404 -2.1519 H 1 noname 0.0267 54 H27 7.8685 2.5637 -1.6873 H 1 noname 0.0267 55 H28 7.2426 2.5125 1.6490 H 1 noname 0.2108 56 H29 6.5263 0.8534 -3.8298 H 1 noname 0.0264 57 H30 8.2428 0.7767 -3.3652 H 1 noname 0.0264 58 H31 -6.6275 2.5462 -2.3486 H 1 noname 0.0372 59 H32 -5.8930 3.3526 -3.7552 H 1 noname 0.0372 60 H33 7.9302 2.1749 -5.3891 H 1 noname 0.0230 61 H34 6.8109 3.2267 -4.4896 H 1 noname 0.0230 62 H35 8.5274 3.1500 -4.0250 H 1 noname 0.0230 63 H36 -10.3606 2.3120 -4.9063 H 1 noname 0.0536 64 H37 -9.7448 0.9987 -3.8747 H 1 noname 0.0536 65 H38 -9.3607 1.0199 -5.6125 H 1 noname 0.0536 @BOND 1 8 1 1 2 1 43 1 3 2 11 2 4 3 16 1 5 3 55 1 6 4 26 1 7 4 27 1 8 5 26 2 9 6 7 1 10 6 10 1 11 6 11 1 12 6 28 1 13 7 8 1 14 7 12 1 15 7 29 1 16 8 9 1 17 8 30 1 18 9 11 1 19 9 31 1 20 9 32 1 21 10 13 1 22 10 33 1 23 10 34 1 24 12 15 2 25 12 35 1 26 13 14 1 27 13 36 1 28 13 37 1 29 14 18 1 30 14 38 1 31 14 39 1 32 15 17 1 33 15 40 1 34 16 17 1 35 16 19 1 36 16 20 1 37 17 41 1 38 17 42 1 39 18 21 1 40 18 44 1 41 18 45 1 42 19 22 1 43 19 46 1 44 19 47 1 45 20 48 1 46 20 49 1 47 20 50 1 48 21 24 1 49 21 51 1 50 21 52 1 51 22 23 1 52 22 53 1 53 22 54 1 54 23 25 1 55 23 56 1 56 23 57 1 57 24 26 1 58 24 58 1 59 24 59 1 60 25 60 1 61 25 61 1 62 25 62 1 63 27 63 1 64 27 64 1 65 27 65 1 @SUBSTRUCTURE 1 noname 1