@MOLECULE DB07394 65 67 1 SMALL USER_CHARGES @ATOM 1 O1 2.8240 7.8681 -11.1755 O.2 1 noname -0.2538 2 C1 2.6180 6.7129 -10.7447 C.2 1 noname 0.1240 3 O2 2.5432 6.4287 -9.3954 O.3 1 noname -0.1524 4 C2 2.4440 5.5972 -11.6088 C.2 1 noname 0.1003 5 C3 2.3182 5.1779 -8.8292 C.2 1 noname 0.0103 6 C4 2.2129 4.3046 -11.0967 C.2 1 noname 0.0175 7 C5 2.1421 4.0483 -9.7077 C.2 1 noname 0.0332 8 C6 2.2693 5.0488 -7.4477 C.2 1 noname -0.0127 9 O3 2.0542 3.2786 -11.9596 O.3 1 noname -0.2756 10 C7 1.9022 2.7050 -9.1885 C.3 1 noname -0.0346 11 C8 2.0582 3.8801 -6.8472 C.2 1 noname -0.0454 12 C9 3.3180 2.6931 -12.2365 C.3 1 noname 0.0423 13 C10 2.0053 3.7249 -5.5435 C.2 1 noname -0.0593 14 C11 1.7872 2.5010 -5.1035 C.2 1 noname -0.0618 15 C12 1.7309 2.3545 -3.7903 C.2 1 noname -0.0601 16 C13 1.5253 1.1556 -3.2628 C.2 1 noname -0.0568 17 C14 1.4618 0.9832 -1.8416 C.3 1 noname 0.1058 18 O4 0.1696 0.3723 -1.5194 O.3 1 noname -0.3595 19 C15 2.6775 0.1278 -1.3756 C.3 1 noname 0.1152 20 C16 0.0232 -0.5199 -0.3509 C.3 1 noname 0.1221 21 O5 3.7929 1.0012 -1.1866 O.3 1 noname -0.3868 22 C17 2.3435 -0.6839 -0.0698 C.3 1 noname 0.1242 23 C18 1.1277 -1.6155 -0.3187 C.3 1 noname 0.1297 24 C19 0.4113 0.1672 0.9884 C.3 1 noname 0.0898 25 C20 -1.3912 -1.1616 -0.3690 C.3 1 noname -0.0305 26 O6 1.8682 0.1884 0.9902 O.3 1 noname -0.3632 27 C21 3.5993 -1.4807 0.3672 C.3 1 noname -0.0304 28 O7 0.9595 -2.6332 0.7058 O.3 1 noname -0.2011 29 C22 -0.2339 1.5410 1.2914 C.3 1 noname -0.0266 30 C23 0.8327 -3.9304 0.3542 C.2 1 noname 0.1409 31 C24 0.2672 2.0528 2.6434 C.3 1 noname -0.0628 32 O8 0.6880 -4.8054 1.2351 O.2 1 noname -0.2547 33 C25 0.8645 -4.3114 -1.0549 C.3 1 noname 0.0220 34 H1 2.4887 5.7361 -12.6889 H 1 noname 0.0714 35 H2 2.4041 5.9137 -6.7981 H 1 noname 0.0650 36 H3 1.9068 2.7305 -8.0988 H 1 noname 0.0281 37 H4 0.9343 2.3473 -9.5396 H 1 noname 0.0281 38 H5 2.6865 2.0344 -9.5396 H 1 noname 0.0281 39 H6 1.9195 2.9918 -7.4636 H 1 noname 0.0623 40 H7 3.8231 2.4591 -11.2994 H 1 noname 0.0535 41 H8 3.1763 1.7779 -12.8113 H 1 noname 0.0535 42 H9 3.9245 3.3930 -12.8113 H 1 noname 0.0535 43 H10 2.1355 4.5665 -4.8632 H 1 noname 0.0622 44 H11 1.6608 1.6599 -5.7851 H 1 noname 0.0622 45 H12 1.8540 3.2224 -3.1424 H 1 noname 0.0620 46 H13 1.4121 0.3379 -3.9747 H 1 noname 0.0604 47 H14 1.4717 1.9622 -1.3625 H 1 noname 0.0677 48 H15 3.0050 -0.5638 -2.1518 H 1 noname 0.0662 49 H16 3.9484 1.1229 -0.2471 H 1 noname 0.2107 50 H17 1.1664 -2.3029 -1.1638 H 1 noname 0.0673 51 H18 0.0624 -0.4160 1.8406 H 1 noname 0.0634 52 H19 -1.7330 -1.3166 0.6543 H 1 noname 0.0262 53 H20 -2.0843 -0.4987 -0.8870 H 1 noname 0.0262 54 H21 -1.3490 -2.1197 -0.8870 H 1 noname 0.0262 55 H22 3.6490 -1.5122 1.4557 H 1 noname 0.0262 56 H23 3.5391 -2.4965 -0.0233 H 1 noname 0.0262 57 H24 4.4928 -0.9936 -0.0233 H 1 noname 0.0262 58 H25 0.1343 2.2384 0.5389 H 1 noname 0.0291 59 H26 -1.3053 1.3723 1.4003 H 1 noname 0.0291 60 H27 0.5056 1.2058 3.2867 H 1 noname 0.0231 61 H28 1.1609 2.6585 2.4940 H 1 noname 0.0231 62 H29 -0.5081 2.6585 3.1126 H 1 noname 0.0231 63 H30 0.8664 -5.3982 -1.1374 H 1 noname 0.0336 64 H31 -0.0143 -3.9101 -1.5597 H 1 noname 0.0336 65 H32 1.7653 -3.9101 -1.5194 H 1 noname 0.0336 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 7 10 1 11 8 11 2 12 9 12 1 13 11 13 1 14 13 14 2 15 14 15 1 16 15 16 2 17 17 16 1 18 17 18 1 19 17 19 1 20 18 20 1 21 19 21 1 22 19 22 1 23 20 23 1 24 20 24 1 25 20 25 1 26 22 26 1 27 22 27 1 28 22 23 1 29 23 28 1 30 24 29 1 31 24 26 1 32 28 30 1 33 29 31 1 34 30 32 2 35 30 33 1 36 4 34 1 37 8 35 1 38 10 36 1 39 10 37 1 40 10 38 1 41 11 39 1 42 12 40 1 43 12 41 1 44 12 42 1 45 13 43 1 46 14 44 1 47 15 45 1 48 16 46 1 49 17 47 1 50 19 48 1 51 21 49 1 52 23 50 1 53 24 51 1 54 25 52 1 55 25 53 1 56 25 54 1 57 27 55 1 58 27 56 1 59 27 57 1 60 29 58 1 61 29 59 1 62 31 60 1 63 31 61 1 64 31 62 1 65 33 63 1 66 33 64 1 67 33 65 1 @SUBSTRUCTURE 1 noname 1