@MOLECULE 71587988 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 5.5305 4.0976 -0.5624 O.3 1 noname -0.2043 2 O2 7.1230 3.1682 0.6910 O.2 1 noname -0.2539 3 O3 -3.3668 -0.6953 -5.3301 O.3 1 noname -0.2874 4 C1 3.6671 3.2311 -2.0977 C.3 1 noname -0.0024 5 C2 2.3892 4.0334 -2.5323 C.3 1 noname -0.0300 6 C3 1.5754 3.2573 -3.6187 C.3 1 noname -0.0307 7 C4 1.0813 1.9080 -2.9333 C.3 1 noname 0.0128 8 C5 4.1877 4.2900 -1.0536 C.3 1 noname 0.0729 9 C6 3.2501 1.8201 -1.5492 C.3 1 noname -0.0445 10 C7 2.8794 5.4984 -2.7008 C.3 1 noname -0.0470 11 C8 2.2859 1.0285 -2.4697 C.3 1 noname -0.0454 12 C9 3.8965 5.7299 -1.5601 C.3 1 noname -0.0252 13 C10 0.4672 4.1858 -4.1474 C.3 1 noname -0.0455 14 C11 4.7759 2.9291 -3.1857 C.3 1 noname -0.0569 15 C12 -0.0111 1.2069 -3.6868 C.2 1 noname -0.0728 16 C13 -0.8659 3.4975 -4.4277 C.3 1 noname 0.0078 17 C14 -1.0028 2.0075 -4.3511 C.2 1 noname -0.0554 18 C15 -0.1759 -0.1974 -3.6429 C.2 1 noname -0.0641 19 C16 -2.1672 1.3784 -4.9165 C.2 1 noname -0.0355 20 C17 5.8968 3.2168 0.4418 C.2 1 noname 0.1410 21 C18 -1.3050 -0.8069 -4.2034 C.2 1 noname -0.0437 22 C19 -2.2930 -0.0268 -4.8240 C.2 1 noname -0.0179 23 C20 -3.2835 2.1031 -5.6044 C.3 1 noname 0.0090 24 C21 5.0303 2.2298 1.1688 C.3 1 noname 0.0337 25 C22 3.6755 2.6884 1.7592 C.3 1 noname -0.0442 26 C23 2.9907 1.5040 2.4441 C.3 1 noname -0.0556 27 C24 1.6511 1.9574 3.0279 C.3 1 noname -0.0654 28 H1 1.6817 4.1103 -1.6846 H 1 noname 0.0312 29 H2 2.1992 3.0364 -4.4881 H 1 noname 0.0312 30 H3 0.5594 2.1742 -2.0073 H 1 noname 0.0355 31 H4 3.5286 4.2850 -0.1918 H 1 noname 0.0615 32 H5 2.8005 1.9322 -0.5626 H 1 noname 0.0273 33 H6 4.1444 1.2249 -1.3648 H 1 noname 0.0273 34 H7 2.0370 6.1795 -2.5804 H 1 noname 0.0270 35 H8 3.3928 5.5922 -3.6578 H 1 noname 0.0270 36 H9 1.9131 0.1529 -1.9382 H 1 noname 0.0273 37 H10 2.8296 0.7340 -3.3673 H 1 noname 0.0273 38 H11 3.4249 6.3065 -0.7644 H 1 noname 0.0293 39 H12 4.7764 6.2363 -1.9569 H 1 noname 0.0293 40 H13 0.3127 5.0042 -3.4442 H 1 noname 0.0273 41 H14 0.8505 4.6127 -5.0741 H 1 noname 0.0273 42 H15 5.5911 2.3687 -2.7279 H 1 noname 0.0237 43 H16 4.3409 2.3421 -3.9946 H 1 noname 0.0237 44 H17 5.1595 3.8684 -3.5841 H 1 noname 0.0237 45 H18 -1.6490 3.9655 -3.8311 H 1 noname 0.0316 46 H19 -1.1961 3.7932 -5.4235 H 1 noname 0.0316 47 H20 0.5030 -0.8120 -3.1775 H 1 noname 0.0626 48 H21 -1.4088 -1.8254 -4.1446 H 1 noname 0.0650 49 H22 -3.7383 2.8113 -4.9117 H 1 noname 0.0280 50 H23 -4.0340 1.3848 -5.9345 H 1 noname 0.0280 51 H24 -2.8905 2.6404 -6.4675 H 1 noname 0.0280 52 H25 4.8749 1.3518 0.5418 H 1 noname 0.0372 53 H26 5.6308 1.7923 1.9663 H 1 noname 0.0372 54 H27 3.0383 3.0630 0.9581 H 1 noname 0.0272 55 H28 3.8464 3.4805 2.4882 H 1 noname 0.0272 56 H29 -3.2622 -1.6554 -5.1635 H 1 noname 0.2182 57 H30 2.8198 0.7118 1.7151 H 1 noname 0.0264 58 H31 3.6279 1.1294 3.2451 H 1 noname 0.0264 59 H32 1.1631 1.1136 3.5158 H 1 noname 0.0230 60 H33 1.0138 2.3320 2.2268 H 1 noname 0.0230 61 H34 1.8219 2.7496 3.7568 H 1 noname 0.0230 @BOND 1 8 1 1 2 1 20 1 3 2 20 2 4 3 22 1 5 3 56 1 6 4 5 1 7 4 8 1 8 4 9 1 9 4 14 1 10 5 6 1 11 5 10 1 12 5 28 1 13 6 7 1 14 6 13 1 15 6 29 1 16 7 11 1 17 7 15 1 18 7 30 1 19 8 12 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 36 1 28 11 37 1 29 12 38 1 30 12 39 1 31 13 16 1 32 13 40 1 33 13 41 1 34 14 42 1 35 14 43 1 36 14 44 1 37 15 17 2 38 15 18 1 39 16 17 1 40 16 45 1 41 16 46 1 42 17 19 1 43 18 21 2 44 18 47 1 45 19 22 2 46 19 23 1 47 20 24 1 48 21 22 1 49 21 48 1 50 23 49 1 51 23 50 1 52 23 51 1 53 24 25 1 54 24 52 1 55 24 53 1 56 25 26 1 57 25 54 1 58 25 55 1 59 26 27 1 60 26 57 1 61 26 58 1 62 27 59 1 63 27 60 1 64 27 61 1 @SUBSTRUCTURE 1 noname 1