@MOLECULE 71324432 57 56 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0071 4.4040 0.0407 O.3 1 noname -0.2049 2 O2 -4.8284 2.3184 -0.1787 O.2 1 noname -0.2540 3 O3 -5.1383 8.2090 1.3274 O.3 1 noname -0.3961 4 C1 0.0472 -3.2764 -0.0695 C.3 1 noname -0.0533 5 C2 1.4512 -3.8764 0.0291 C.3 1 noname -0.0533 6 C3 0.1347 -1.7529 0.0402 C.3 1 noname -0.0533 7 C4 1.3636 -5.3999 -0.0807 C.3 1 noname -0.0533 8 C5 -1.2693 -1.1529 -0.0583 C.3 1 noname -0.0533 9 C6 2.7676 -5.9999 0.0179 C.3 1 noname -0.0533 10 C7 -1.1817 0.3706 0.0514 C.3 1 noname -0.0528 11 C8 2.6801 -7.5234 -0.0919 C.3 1 noname -0.0533 12 C9 -2.5858 0.9706 -0.0471 C.3 1 noname -0.0439 13 C10 4.0841 -8.1234 0.0067 C.3 1 noname -0.0535 14 C11 -2.4982 2.4941 0.0626 C.3 1 noname 0.0337 15 C12 3.9965 -9.6469 -0.1031 C.3 1 noname -0.0561 16 C13 -3.8380 3.0666 -0.0314 C.2 1 noname 0.1408 17 C14 -5.0873 5.0210 -0.6441 C.3 1 noname 0.0667 18 C15 5.4005 -10.2469 -0.0045 C.3 1 noname -0.0654 19 C16 -5.0504 6.5309 -0.3994 C.3 1 noname -0.0030 20 C17 -4.9652 4.7442 -2.1438 C.3 1 noname -0.0380 21 C18 -5.1726 6.8077 1.1003 C.3 1 noname 0.0456 22 H1 -0.5713 -3.6641 0.7401 H 1 noname 0.0266 23 H2 -0.3971 -3.5468 -1.0275 H 1 noname 0.0266 24 H3 1.8954 -3.6060 0.9870 H 1 noname 0.0266 25 H4 2.0696 -3.4887 -0.7805 H 1 noname 0.0266 26 H5 0.5789 -1.4825 0.9982 H 1 noname 0.0266 27 H6 0.7531 -1.3652 -0.7693 H 1 noname 0.0266 28 H7 0.7452 -5.7876 0.7289 H 1 noname 0.0266 29 H8 0.9194 -5.6703 -1.0386 H 1 noname 0.0266 30 H9 -1.8877 -1.5406 0.7513 H 1 noname 0.0266 31 H10 -1.7135 -1.4233 -1.0163 H 1 noname 0.0266 32 H11 3.2118 -5.7295 0.9758 H 1 noname 0.0266 33 H12 3.3860 -5.6122 -0.7917 H 1 noname 0.0266 34 H13 -0.7375 0.6410 1.0094 H 1 noname 0.0267 35 H14 -0.5633 0.7583 -0.7581 H 1 noname 0.0267 36 H15 2.0617 -7.9111 0.7177 H 1 noname 0.0266 37 H16 2.2358 -7.7938 -1.0498 H 1 noname 0.0266 38 H17 -3.2042 0.5829 0.7624 H 1 noname 0.0272 39 H18 -3.0300 0.7002 -1.0051 H 1 noname 0.0272 40 H19 4.5283 -7.8530 0.9646 H 1 noname 0.0266 41 H20 4.7025 -7.7357 -0.8029 H 1 noname 0.0266 42 H21 -2.0540 2.7644 1.0206 H 1 noname 0.0372 43 H22 -1.8798 2.8817 -0.7470 H 1 noname 0.0372 44 H23 3.3781 -10.0346 0.7065 H 1 noname 0.0264 45 H24 3.5523 -9.9173 -1.0610 H 1 noname 0.0264 46 H25 -6.0298 4.6161 -0.2754 H 1 noname 0.0607 47 H26 5.3381 -11.3323 -0.0827 H 1 noname 0.0230 48 H27 5.8447 -9.9765 0.9535 H 1 noname 0.0230 49 H28 6.0189 -9.8592 -0.8141 H 1 noname 0.0230 50 H29 -5.8796 7.0045 -0.9250 H 1 noname 0.0316 51 H30 -4.1079 6.9357 -0.7681 H 1 noname 0.0316 52 H31 -5.7944 5.2178 -2.6694 H 1 noname 0.0257 53 H32 -4.9915 3.6685 -2.3181 H 1 noname 0.0257 54 H33 -4.0227 5.1491 -2.5125 H 1 noname 0.0257 55 H34 -6.1151 6.4028 1.4690 H 1 noname 0.0564 56 H35 -4.3434 6.3341 1.6259 H 1 noname 0.0564 57 H36 -5.2166 8.3863 2.2880 H 1 noname 0.2100 @BOND 1 1 16 1 2 1 17 1 3 2 16 2 4 3 21 1 5 3 57 1 6 4 5 1 7 4 6 1 8 4 22 1 9 4 23 1 10 5 7 1 11 5 24 1 12 5 25 1 13 6 8 1 14 6 26 1 15 6 27 1 16 7 9 1 17 7 28 1 18 7 29 1 19 8 10 1 20 8 30 1 21 8 31 1 22 9 11 1 23 9 32 1 24 9 33 1 25 10 12 1 26 10 34 1 27 10 35 1 28 11 13 1 29 11 36 1 30 11 37 1 31 12 14 1 32 12 38 1 33 12 39 1 34 13 15 1 35 13 40 1 36 13 41 1 37 14 16 1 38 14 42 1 39 14 43 1 40 15 18 1 41 15 44 1 42 15 45 1 43 17 19 1 44 17 20 1 45 17 46 1 46 18 47 1 47 18 48 1 48 18 49 1 49 19 21 1 50 19 50 1 51 19 51 1 52 20 52 1 53 20 53 1 54 20 54 1 55 21 55 1 56 21 56 1 @SUBSTRUCTURE 1 noname 1