@MOLECULE 92135705 75 74 1 SMALL USER_CHARGES @ATOM 1 O1 5.8526 -9.1360 3.0523 O.3 1 noname 0.0000 2 O2 9.7734 -7.4605 -0.1433 O.3 1 noname 0.0000 3 O3 4.0240 -8.2962 -2.8479 O.3 1 noname 0.0000 4 O4 3.7062 -7.9659 -0.6428 O.2 1 noname 0.0000 5 N1 6.0998 -7.1711 -0.0565 N.3 1 noname 0.0000 6 C1 5.2034 -6.0881 0.3448 C.3 1 noname 0.0000 7 C2 5.8475 -8.3462 0.7759 C.3 1 noname 0.0000 8 C3 7.4875 -6.7430 0.1125 C.3 1 noname 0.0000 9 C4 5.8608 -7.5071 -1.4591 C.3 1 noname 0.0000 10 C5 5.4674 -4.8583 -0.5263 C.3 1 noname 0.0000 11 C6 4.5292 -3.7250 -0.1063 C.3 1 noname 0.0000 12 C7 6.0976 -7.9947 2.2438 C.3 1 noname 0.0000 13 C8 8.4256 -7.8763 -0.3075 C.3 1 noname 0.0000 14 C9 4.7932 -2.4952 -0.9774 C.3 1 noname 0.0000 15 C10 4.4751 -7.9346 -1.6279 C.2 1 noname 0.0000 16 C11 3.8551 -1.3619 -0.5575 C.3 1 noname 0.0000 17 C12 4.1191 -0.1321 -1.4286 C.3 1 noname 0.0000 18 C13 3.1810 1.0013 -1.0086 C.3 1 noname 0.0000 19 C14 3.4450 2.2311 -1.8797 C.3 1 noname 0.0000 20 C15 2.5682 3.2903 -1.4872 C.2 1 noname 0.0000 21 C16 2.6209 4.4632 -2.1120 C.2 1 noname 0.0000 22 C17 3.5544 4.6651 -3.1763 C.3 1 noname 0.0000 23 C18 6.9323 4.7951 -5.0167 C.3 1 noname 0.0000 24 C19 7.0877 4.0683 -6.3541 C.3 1 noname 0.0000 25 C20 5.5399 5.4241 -4.9368 C.3 1 noname 0.0000 26 C21 4.4379 5.7376 -2.8385 C.2 1 noname 0.0000 27 C22 8.4801 3.4393 -6.4339 C.3 1 noname 0.0000 28 C23 5.3947 6.1033 -3.6868 C.2 1 noname 0.0000 29 C24 8.6355 2.7126 -7.7713 C.3 1 noname 0.0000 30 H1 4.1688 -6.4073 0.2188 H 1 noname 0.0000 31 H2 5.3815 -5.8377 1.3906 H 1 noname 0.0000 32 H3 7.6656 -6.4925 1.1583 H 1 noname 0.0000 33 H4 7.6755 -5.8669 -0.5081 H 1 noname 0.0000 34 H5 4.8130 -8.6654 0.6499 H 1 noname 0.0000 35 H6 6.5159 -9.1537 0.4767 H 1 noname 0.0000 36 H7 6.0489 -6.6309 -2.0797 H 1 noname 0.0000 37 H8 6.5291 -8.3145 -1.7583 H 1 noname 0.0000 38 H9 5.2892 -5.1088 -1.5721 H 1 noname 0.0000 39 H10 6.5019 -4.5392 -0.4003 H 1 noname 0.0000 40 H11 3.4947 -4.0442 -0.2323 H 1 noname 0.0000 41 H12 4.7074 -3.4745 0.9394 H 1 noname 0.0000 42 H13 8.2375 -8.7525 0.3131 H 1 noname 0.0000 43 H14 8.2474 -8.1268 -1.3532 H 1 noname 0.0000 44 H15 5.4293 -7.1873 2.5430 H 1 noname 0.0000 45 H16 7.1322 -7.6755 2.3698 H 1 noname 0.0000 46 H17 4.6150 -2.7457 -2.0232 H 1 noname 0.0000 47 H18 5.8278 -2.1760 -0.8515 H 1 noname 0.0000 48 H19 2.8205 -1.6811 -0.6835 H 1 noname 0.0000 49 H20 4.0333 -1.1114 0.4883 H 1 noname 0.0000 50 H21 3.9409 -0.3826 -2.4743 H 1 noname 0.0000 51 H22 5.1537 0.1871 -1.3026 H 1 noname 0.0000 52 H23 10.3743 -8.1865 -0.4123 H 1 noname 0.0000 53 H24 6.0128 -8.9108 3.9925 H 1 noname 0.0000 54 H25 2.1464 0.6821 -1.1346 H 1 noname 0.0000 55 H26 3.3591 1.2517 0.0371 H 1 noname 0.0000 56 H27 3.2668 1.9806 -2.9255 H 1 noname 0.0000 57 H28 4.4795 2.5502 -1.7537 H 1 noname 0.0000 58 H29 1.9219 3.1506 -0.7504 H 1 noname 0.0000 59 H30 2.0139 5.1966 -1.8403 H 1 noname 0.0000 60 H31 3.0151 4.9129 -4.0906 H 1 noname 0.0000 61 H32 4.1318 3.7536 -3.3309 H 1 noname 0.0000 62 H33 7.0571 4.0839 -4.2001 H 1 noname 0.0000 63 H34 7.6888 5.5758 -4.9374 H 1 noname 0.0000 64 H35 6.3312 3.2876 -6.4334 H 1 noname 0.0000 65 H36 6.9629 4.7795 -7.1707 H 1 noname 0.0000 66 H37 4.7834 4.6434 -5.0161 H 1 noname 0.0000 67 H38 5.4151 6.1352 -5.7534 H 1 noname 0.0000 68 H39 8.6049 2.7281 -5.6174 H 1 noname 0.0000 69 H40 9.2366 4.2200 -6.3546 H 1 noname 0.0000 70 H41 4.3373 6.2078 -1.9731 H 1 noname 0.0000 71 H42 6.0063 6.8458 -3.4529 H 1 noname 0.0000 72 H43 9.6275 2.2644 -7.8282 H 1 noname 0.0000 73 H44 7.8790 1.9318 -7.8507 H 1 noname 0.0000 74 H45 8.5107 3.4237 -8.5879 H 1 noname 0.0000 75 H46 3.0820 -8.1609 -3.0819 H 1 noname 0.0000 @BOND 1 1 12 1 2 1 53 1 3 2 13 1 4 2 52 1 5 3 15 1 6 3 75 1 7 4 15 2 8 5 6 1 9 5 7 1 10 5 8 1 11 5 9 1 12 6 10 1 13 6 30 1 14 6 31 1 15 7 12 1 16 7 34 1 17 7 35 1 18 8 13 1 19 8 32 1 20 8 33 1 21 9 15 1 22 9 36 1 23 9 37 1 24 10 11 1 25 10 38 1 26 10 39 1 27 11 14 1 28 11 40 1 29 11 41 1 30 12 44 1 31 12 45 1 32 13 42 1 33 13 43 1 34 14 16 1 35 14 46 1 36 14 47 1 37 16 17 1 38 16 48 1 39 16 49 1 40 17 18 1 41 17 50 1 42 17 51 1 43 18 19 1 44 18 54 1 45 18 55 1 46 19 20 1 47 19 56 1 48 19 57 1 49 20 21 2 50 20 58 1 51 21 22 1 52 21 59 1 53 22 26 1 54 22 60 1 55 22 61 1 56 23 24 1 57 23 25 1 58 23 62 1 59 23 63 1 60 24 27 1 61 24 64 1 62 24 65 1 63 25 28 1 64 25 66 1 65 25 67 1 66 26 28 2 67 26 70 1 68 27 29 1 69 27 68 1 70 27 69 1 71 28 71 1 72 29 72 1 73 29 73 1 74 29 74 1 @SUBSTRUCTURE 1 noname 1