@MOLECULE 76964111 59 62 1 SMALL USER_CHARGES @ATOM 1 O1 2.2366 -5.6051 -1.5975 O.3 1 noname -0.1973 2 O2 3.4285 -4.7350 1.3831 O.2 1 noname -0.2872 3 O3 -4.2279 -12.2179 -1.7186 O.2 1 noname -0.3011 4 O4 3.5388 -6.6799 -3.0713 O.2 1 noname -0.2543 5 C1 0.5370 -6.5214 0.4921 C.3 1 noname -0.0226 6 C2 0.3061 -5.0804 -0.0726 C.3 1 noname 0.0076 7 C3 -0.7512 -7.3329 0.8589 C.3 1 noname -0.0333 8 C4 -1.5885 -7.4926 -0.4647 C.3 1 noname -0.0290 9 C5 -2.7642 -8.5554 -0.3976 C.3 1 noname -0.0073 10 C6 -0.7171 -5.1633 -1.2655 C.3 1 noname -0.0440 11 C7 -1.9676 -6.0424 -0.9492 C.3 1 noname -0.0487 12 C8 1.8210 -4.7723 -0.4427 C.3 1 noname 0.1386 13 C9 -0.3677 -8.6903 1.5115 C.3 1 noname -0.0435 14 C10 1.6978 -6.3387 1.4955 C.3 1 noname 0.0129 15 C11 -1.2023 -9.9824 1.1365 C.3 1 noname -0.0218 16 C12 -2.2714 -9.8720 0.1056 C.2 1 noname -0.0322 17 C13 2.4300 -5.2625 0.8432 C.2 1 noname 0.1565 18 C14 -0.2870 -4.0776 0.9916 C.3 1 noname -0.0561 19 C15 -3.3521 -8.7239 -1.8619 C.3 1 noname -0.0366 20 C16 -3.8974 -8.0840 0.5780 C.3 1 noname -0.0556 21 C17 2.1967 -3.3110 -0.8422 C.3 1 noname -0.0274 22 C18 -4.3472 -9.8941 -2.0207 C.3 1 noname 0.0110 23 C19 -2.8895 -11.0191 -0.3254 C.2 1 noname 0.0236 24 C20 -0.1320 -11.0635 0.7688 C.3 1 noname -0.0587 25 C21 -3.8249 -11.0865 -1.3415 C.2 1 noname 0.0938 26 C22 3.4831 -5.9406 -2.0524 C.2 1 noname 0.1424 27 C23 4.7111 -5.6601 -1.3469 C.3 1 noname 0.0221 28 H1 0.9831 -7.1523 -0.2954 H 1 noname 0.0317 29 H2 -1.3367 -6.7787 1.6010 H 1 noname 0.0309 30 H3 -0.9114 -7.8965 -1.2309 H 1 noname 0.0314 31 H4 -1.0629 -4.1655 -1.5297 H 1 noname 0.0273 32 H5 -0.2449 -5.5671 -2.1579 H 1 noname 0.0273 33 H6 -2.5516 -6.0717 -1.8665 H 1 noname 0.0270 34 H7 -2.5971 -5.5575 -0.1963 H 1 noname 0.0270 35 H8 -0.3588 -8.5710 2.6008 H 1 noname 0.0275 36 H9 0.6845 -8.8494 1.2634 H 1 noname 0.0275 37 H10 1.3770 -6.0058 2.4850 H 1 noname 0.0350 38 H11 2.3482 -7.2189 1.5845 H 1 noname 0.0350 39 H12 -1.7141 -10.3084 2.0490 H 1 noname 0.0346 40 H13 -0.4360 -3.0979 0.5399 H 1 noname 0.0237 41 H14 -1.2460 -4.4186 1.3770 H 1 noname 0.0237 42 H15 0.3701 -3.9334 1.8519 H 1 noname 0.0237 43 H16 -3.8752 -7.8335 -2.1978 H 1 noname 0.0280 44 H17 -2.5336 -8.9096 -2.5655 H 1 noname 0.0280 45 H18 -4.7053 -8.8144 0.6333 H 1 noname 0.0239 46 H19 -4.3370 -7.1425 0.2503 H 1 noname 0.0239 47 H20 -3.5146 -7.9479 1.5907 H 1 noname 0.0239 48 H21 2.0143 -2.5945 -0.0420 H 1 noname 0.0265 49 H22 1.6474 -3.0236 -1.7512 H 1 noname 0.0265 50 H23 3.2641 -3.2570 -1.0923 H 1 noname 0.0265 51 H24 -5.3196 -9.6502 -1.5831 H 1 noname 0.0350 52 H25 -4.4924 -10.0982 -3.0886 H 1 noname 0.0350 53 H26 -2.6674 -11.8934 0.0871 H 1 noname 0.0659 54 H27 -0.5223 -12.0489 0.5427 H 1 noname 0.0236 55 H28 0.4256 -10.7137 -0.1049 H 1 noname 0.0236 56 H29 0.5552 -11.1878 1.6071 H 1 noname 0.0236 57 H30 4.6573 -6.1133 -0.3683 H 1 noname 0.0336 58 H31 4.8316 -4.5819 -1.2418 H 1 noname 0.0336 59 H32 5.5555 -6.0737 -1.8982 H 1 noname 0.0336 @BOND 1 12 1 1 2 1 26 1 3 2 17 2 4 3 25 2 5 4 26 2 6 5 6 1 7 5 7 1 8 5 14 1 9 5 28 1 10 6 10 1 11 6 12 1 12 6 18 1 13 7 8 1 14 7 13 1 15 7 29 1 16 8 9 1 17 8 11 1 18 8 30 1 19 9 16 1 20 9 19 1 21 9 20 1 22 10 11 1 23 10 31 1 24 10 32 1 25 11 33 1 26 11 34 1 27 12 17 1 28 12 21 1 29 13 15 1 30 13 35 1 31 13 36 1 32 14 17 1 33 14 37 1 34 14 38 1 35 15 16 1 36 15 24 1 37 15 39 1 38 16 23 2 39 18 40 1 40 18 41 1 41 18 42 1 42 19 22 1 43 19 43 1 44 19 44 1 45 20 45 1 46 20 46 1 47 20 47 1 48 21 48 1 49 21 49 1 50 21 50 1 51 22 25 1 52 22 51 1 53 22 52 1 54 23 25 1 55 23 53 1 56 24 54 1 57 24 55 1 58 24 56 1 59 26 27 1 60 27 57 1 61 27 58 1 62 27 59 1 @SUBSTRUCTURE 1 noname 1