@MOLECULE 71587294 66 65 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1562 4.2488 -0.0482 O.3 1 noname -0.3773 2 O2 -4.8230 6.6707 0.5225 O.3 1 noname -0.3733 3 O3 0.6451 0.2887 0.5541 O.2 1 noname -0.2968 4 O4 -7.8515 5.5628 2.2267 O.3 1 noname -0.3909 5 N1 -0.7138 1.0637 -1.0539 N.3 1 noname -0.0788 6 C1 -4.3216 -4.4553 1.1273 C.3 1 noname -0.0533 7 C2 -5.5164 -4.6309 2.0666 C.3 1 noname -0.0533 8 C3 -3.7527 -3.0437 1.2841 C.3 1 noname -0.0533 9 C4 -6.0854 -6.0425 1.9098 C.3 1 noname -0.0533 10 C5 -2.5579 -2.8681 0.3447 C.3 1 noname -0.0528 11 C6 -7.2802 -6.2181 2.8492 C.3 1 noname -0.0533 12 C7 -1.9889 -1.4565 0.5015 C.3 1 noname -0.0450 13 C8 -7.8491 -7.6297 2.6924 C.3 1 noname -0.0535 14 C9 -0.7941 -1.2810 -0.4379 C.3 1 noname 0.0212 15 C10 -9.0439 -7.8053 3.6318 C.3 1 noname -0.0561 16 C11 -0.2512 0.0661 -0.2883 C.2 1 noname 0.0378 17 C12 -9.6129 -9.2169 3.4750 C.3 1 noname -0.0654 18 C13 -0.7178 2.3855 -0.5630 C.3 1 noname 0.0262 19 C14 -3.4918 6.1769 0.5035 C.3 1 noname 0.0782 20 C15 -2.1522 2.9176 -0.5426 C.3 1 noname 0.0598 21 C16 -3.4874 4.7426 -0.0292 C.3 1 noname 0.0727 22 C17 -5.6201 5.8507 1.3644 C.3 1 noname 0.0729 23 C18 -2.6330 7.0604 -0.4035 C.3 1 noname -0.0364 24 C19 -7.0544 6.3828 1.3849 C.3 1 noname 0.0747 25 C20 -7.0588 7.8171 1.9175 C.3 1 noname -0.0367 26 H1 -4.6445 -4.6046 0.0969 H 1 noname 0.0266 27 H2 -3.5528 -5.1867 1.3766 H 1 noname 0.0266 28 H3 -6.2852 -3.8995 1.8173 H 1 noname 0.0266 29 H4 -5.1936 -4.4817 3.0970 H 1 noname 0.0266 30 H5 -4.5215 -2.3124 1.0347 H 1 noname 0.0266 31 H6 -3.4298 -2.8945 2.3144 H 1 noname 0.0266 32 H7 -6.4082 -6.1917 0.8795 H 1 noname 0.0266 33 H8 -5.3166 -6.7739 2.1592 H 1 noname 0.0266 34 H9 -2.8807 -3.0174 -0.6857 H 1 noname 0.0267 35 H10 -1.7891 -3.5995 0.5941 H 1 noname 0.0267 36 H11 -8.0490 -5.4867 2.5999 H 1 noname 0.0266 37 H12 -6.9573 -6.0689 3.8796 H 1 noname 0.0266 38 H13 -2.7577 -0.7252 0.2521 H 1 noname 0.0271 39 H14 -1.6661 -1.3073 1.5318 H 1 noname 0.0271 40 H15 -8.1720 -7.7789 1.6621 H 1 noname 0.0266 41 H16 -7.0803 -8.3610 2.9418 H 1 noname 0.0266 42 H17 -1.1170 -1.4302 -1.4682 H 1 noname 0.0361 43 H18 -0.0253 -2.0123 -0.1885 H 1 noname 0.0361 44 H19 -9.8127 -7.0739 3.3824 H 1 noname 0.0264 45 H20 -8.7211 -7.6560 4.6621 H 1 noname 0.0264 46 H21 -10.4641 -9.3420 4.1442 H 1 noname 0.0230 47 H22 -9.9357 -9.3661 2.4447 H 1 noname 0.0230 48 H23 -8.8441 -9.9482 3.7244 H 1 noname 0.0230 49 H24 -1.0459 0.8766 -1.9459 H 1 noname 0.1310 50 H25 -0.3109 2.3988 0.4481 H 1 noname 0.0456 51 H26 -0.1060 3.0150 -1.2092 H 1 noname 0.0456 52 H27 -3.0848 6.1902 1.5146 H 1 noname 0.0624 53 H28 -4.0993 4.1132 0.6170 H 1 noname 0.0593 54 H29 -3.8944 4.7293 -1.0403 H 1 noname 0.0593 55 H30 -2.7640 2.2882 0.1036 H 1 noname 0.0579 56 H31 -2.5591 2.9043 -1.5537 H 1 noname 0.0579 57 H32 -5.6170 4.8289 0.9849 H 1 noname 0.0593 58 H33 -5.2131 5.8640 2.3755 H 1 noname 0.0593 59 H34 -1.6111 6.6813 -0.4181 H 1 noname 0.0257 60 H35 -3.0399 7.0471 -1.4146 H 1 noname 0.0257 61 H36 -2.6361 8.0822 -0.0240 H 1 noname 0.0257 62 H37 -7.4613 6.3695 0.3738 H 1 noname 0.0621 63 H38 -6.4469 8.4465 1.2713 H 1 noname 0.0257 64 H39 -8.0806 8.1961 1.9321 H 1 noname 0.0257 65 H40 -6.6518 7.8303 2.9286 H 1 noname 0.0257 66 H41 -7.8487 4.6441 1.8855 H 1 noname 0.2105 @BOND 1 1 20 1 2 1 21 1 3 2 19 1 4 2 22 1 5 3 16 2 6 4 24 1 7 4 66 1 8 5 16 1 9 5 18 1 10 5 49 1 11 6 7 1 12 6 8 1 13 6 26 1 14 6 27 1 15 7 9 1 16 7 28 1 17 7 29 1 18 8 10 1 19 8 30 1 20 8 31 1 21 9 11 1 22 9 32 1 23 9 33 1 24 10 12 1 25 10 34 1 26 10 35 1 27 11 13 1 28 11 36 1 29 11 37 1 30 12 14 1 31 12 38 1 32 12 39 1 33 13 15 1 34 13 40 1 35 13 41 1 36 14 16 1 37 14 42 1 38 14 43 1 39 15 17 1 40 15 44 1 41 15 45 1 42 17 46 1 43 17 47 1 44 17 48 1 45 18 20 1 46 18 50 1 47 18 51 1 48 19 21 1 49 19 23 1 50 19 52 1 51 20 55 1 52 20 56 1 53 21 53 1 54 21 54 1 55 22 24 1 56 22 57 1 57 22 58 1 58 23 59 1 59 23 60 1 60 23 61 1 61 24 25 1 62 24 62 1 63 25 63 1 64 25 64 1 65 25 65 1 @SUBSTRUCTURE 1 noname 1