@MOLECULE 71587361 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 6.2611 -1.6720 -0.1922 O.3 1 noname -0.3924 2 O2 -4.4687 -0.1547 0.6971 O.3 1 noname -0.1522 3 O3 -4.2788 1.8545 1.6968 O.2 1 noname -0.2547 4 C1 3.9523 -0.7858 -0.3422 C.3 1 noname 0.0004 5 C2 3.3708 0.5404 0.2629 C.3 1 noname -0.0262 6 C3 1.8976 0.7683 -0.2204 C.3 1 noname -0.0121 7 C4 5.3386 -0.7380 0.3464 C.3 1 noname 0.0601 8 C5 4.4996 1.5687 0.0226 C.3 1 noname -0.0468 9 C6 5.7920 0.7378 0.2229 C.3 1 noname -0.0261 10 C7 3.1228 -2.0034 0.0907 C.3 1 noname -0.0263 11 C8 1.1001 -0.4832 0.0169 C.2 1 noname -0.0509 12 C9 3.9807 -0.9429 -1.9154 C.3 1 noname -0.0566 13 C10 1.2704 2.0261 0.4632 C.3 1 noname -0.0420 14 C11 1.7101 -1.6880 0.1389 C.2 1 noname -0.0651 15 C12 -0.2476 2.1640 0.1925 C.3 1 noname 0.0113 16 C13 -0.3126 -0.4227 0.1694 C.2 1 noname -0.0489 17 C14 -0.9705 0.8657 0.2155 C.2 1 noname -0.0330 18 C15 -1.1113 -1.6154 0.3452 C.2 1 noname -0.0385 19 C16 -2.3829 0.9677 0.3716 C.2 1 noname -0.0189 20 C17 -2.5101 -1.5130 0.5270 C.2 1 noname -0.0232 21 C18 -3.1309 -0.2332 0.5332 C.2 1 noname 0.0048 22 C19 -5.0132 0.9262 1.2950 C.2 1 noname 0.1015 23 C20 -6.3906 1.0070 1.4637 C.2 1 noname -0.0029 24 C21 -6.9512 2.1201 2.0793 C.2 1 noname -0.0048 25 C22 -7.2072 -0.0252 1.0169 C.2 1 noname -0.0048 26 C23 -8.3286 2.2008 2.2480 C.2 1 noname -0.0425 27 C24 -8.5846 0.0556 1.1857 C.2 1 noname -0.0425 28 C25 -9.1453 1.1686 1.8012 C.2 1 noname -0.0344 29 H1 3.3038 0.4868 1.3644 H 1 noname 0.0315 30 H2 1.9022 0.9663 -1.2972 H 1 noname 0.0355 31 H3 5.2644 -0.9644 1.4208 H 1 noname 0.0606 32 H4 4.4529 1.9257 -1.0062 H 1 noname 0.0271 33 H5 4.4393 2.4340 0.6828 H 1 noname 0.0271 34 H6 6.2825 1.0456 1.1463 H 1 noname 0.0293 35 H7 6.4470 0.9009 -0.6330 H 1 noname 0.0293 36 H8 3.2885 -2.8231 -0.6084 H 1 noname 0.0316 37 H9 3.4068 -2.3631 1.0797 H 1 noname 0.0316 38 H10 4.4097 -1.9103 -2.1763 H 1 noname 0.0237 39 H11 2.9648 -0.8788 -2.3054 H 1 noname 0.0237 40 H12 4.5871 -0.1477 -2.3491 H 1 noname 0.0237 41 H13 1.4451 1.9805 1.5381 H 1 noname 0.0276 42 H14 1.7912 2.9268 0.1382 H 1 noname 0.0276 43 H15 1.1058 -2.4593 0.2806 H 1 noname 0.0579 44 H16 -0.6879 2.8381 0.9273 H 1 noname 0.0316 45 H17 -0.4369 2.6080 -0.7848 H 1 noname 0.0316 46 H18 7.1163 -1.5961 0.2804 H 1 noname 0.2104 47 H19 -0.6648 -2.5325 0.3382 H 1 noname 0.0630 48 H20 -2.8459 1.8765 0.3677 H 1 noname 0.0653 49 H21 -3.0723 -2.3547 0.6533 H 1 noname 0.0650 50 H22 -6.3519 2.8775 2.4072 H 1 noname 0.0631 51 H23 -6.7958 -0.8420 0.5652 H 1 noname 0.0631 52 H24 -8.7400 3.0176 2.6997 H 1 noname 0.0622 53 H25 -9.1839 -0.7019 0.8578 H 1 noname 0.0622 54 H26 -10.1560 1.2279 1.9251 H 1 noname 0.0622 @BOND 1 7 1 1 2 1 46 1 3 2 21 1 4 2 22 1 5 3 22 2 6 4 5 1 7 4 7 1 8 4 10 1 9 4 12 1 10 5 6 1 11 5 8 1 12 5 29 1 13 6 11 1 14 6 13 1 15 6 30 1 16 7 9 1 17 7 31 1 18 8 9 1 19 8 32 1 20 8 33 1 21 9 34 1 22 9 35 1 23 10 14 1 24 10 36 1 25 10 37 1 26 11 14 2 27 11 16 1 28 12 38 1 29 12 39 1 30 12 40 1 31 13 15 1 32 13 41 1 33 13 42 1 34 14 43 1 35 15 17 1 36 15 44 1 37 15 45 1 38 16 17 2 39 16 18 1 40 17 19 1 41 18 20 2 42 18 47 1 43 19 21 2 44 19 48 1 45 20 21 1 46 20 49 1 47 22 23 1 48 23 24 2 49 23 25 1 50 24 26 1 51 24 50 1 52 25 27 2 53 25 51 1 54 26 28 2 55 26 52 1 56 27 28 1 57 27 53 1 58 28 54 1 @SUBSTRUCTURE 1 noname 1