@MOLECULE 57483200 60 59 1 SMALL USER_CHARGES @ATOM 1 O1 -3.8434 3.9139 -0.3594 O.3 1 noname -0.3759 2 O2 -5.3803 6.0257 -1.4104 O.3 1 noname -0.2061 3 O3 -5.3696 8.1266 -2.2220 O.2 1 noname -0.2552 4 C1 2.8508 0.8832 4.2862 C.3 1 noname -0.0533 5 C2 2.3142 1.7017 3.1102 C.3 1 noname -0.0533 6 C3 4.3796 0.9447 4.2949 C.3 1 noname -0.0533 7 C4 0.7854 1.6402 3.1015 C.3 1 noname -0.0533 8 C5 4.9162 0.1262 5.4709 C.3 1 noname -0.0533 9 C6 0.2488 2.4587 1.9255 C.3 1 noname -0.0532 10 C7 6.4449 0.1877 5.4796 C.3 1 noname -0.0533 11 C8 -1.2800 2.3972 1.9168 C.3 1 noname -0.0511 12 C9 6.9816 -0.6308 6.6556 C.3 1 noname -0.0533 13 C10 -1.8166 3.2157 0.7408 C.3 1 noname -0.0296 14 C11 8.5103 -0.5693 6.6643 C.3 1 noname -0.0535 15 C12 -3.3453 3.1542 0.7321 C.3 1 noname 0.0472 16 C13 9.0470 -1.3878 7.8402 C.3 1 noname -0.0561 17 C14 -5.2622 3.8568 -0.3675 C.3 1 noname 0.0788 18 C15 10.5757 -1.3263 7.8490 C.3 1 noname -0.0654 19 C16 -5.7989 4.6753 -1.5434 C.3 1 noname 0.0824 20 C17 -5.7133 2.4019 -0.5108 C.3 1 noname -0.0364 21 C18 -5.7381 6.9379 -2.3390 C.2 1 noname 0.1390 22 C19 -6.5555 6.5361 -3.4801 C.3 1 noname 0.0220 23 H1 2.5295 -0.1533 4.1841 H 1 noname 0.0266 24 H2 2.4654 1.2928 5.2198 H 1 noname 0.0266 25 H3 2.6996 1.2921 2.1765 H 1 noname 0.0266 26 H4 2.6355 2.7383 3.2123 H 1 noname 0.0266 27 H5 4.7650 0.5351 3.3612 H 1 noname 0.0266 28 H6 4.7009 1.9813 4.3970 H 1 noname 0.0266 29 H7 0.4641 0.6037 2.9994 H 1 noname 0.0266 30 H8 0.4000 2.0498 4.0351 H 1 noname 0.0266 31 H9 4.5949 -0.9103 5.3687 H 1 noname 0.0266 32 H10 4.5308 0.5358 6.4045 H 1 noname 0.0266 33 H11 0.6342 2.0491 0.9918 H 1 noname 0.0266 34 H12 0.5701 3.4953 2.0276 H 1 noname 0.0266 35 H13 6.8304 -0.2219 4.5459 H 1 noname 0.0266 36 H14 6.7663 1.2242 5.5817 H 1 noname 0.0266 37 H15 -1.6013 1.3607 1.8147 H 1 noname 0.0267 38 H16 -1.6654 2.8068 2.8504 H 1 noname 0.0267 39 H17 6.6602 -1.6673 6.5534 H 1 noname 0.0266 40 H18 6.5962 -0.2212 7.5892 H 1 noname 0.0266 41 H19 -1.4312 2.8062 -0.1929 H 1 noname 0.0290 42 H20 -1.4953 4.2523 0.8429 H 1 noname 0.0290 43 H21 8.8958 -0.9789 5.7306 H 1 noname 0.0266 44 H22 8.8317 0.4672 6.7664 H 1 noname 0.0266 45 H23 -3.6667 2.1177 0.6300 H 1 noname 0.0566 46 H24 -3.7308 3.5638 1.6658 H 1 noname 0.0566 47 H25 8.7256 -2.4244 7.7381 H 1 noname 0.0264 48 H26 8.6615 -0.9782 8.7739 H 1 noname 0.0264 49 H27 -5.6477 4.2664 0.5662 H 1 noname 0.0624 50 H28 10.9580 -1.9094 8.6868 H 1 noname 0.0230 51 H29 10.9612 -1.7359 6.9153 H 1 noname 0.0230 52 H30 10.8971 -0.2898 7.9511 H 1 noname 0.0230 53 H31 -6.8880 4.6315 -1.5497 H 1 noname 0.0600 54 H32 -5.4135 4.2657 -2.4771 H 1 noname 0.0600 55 H33 -6.8024 2.3580 -0.5170 H 1 noname 0.0257 56 H34 -5.3279 1.9923 -1.4445 H 1 noname 0.0257 57 H35 -5.3310 1.8187 0.3270 H 1 noname 0.0257 58 H36 -7.4873 7.1015 -3.4766 H 1 noname 0.0336 59 H37 -6.7765 5.4709 -3.4115 H 1 noname 0.0336 60 H38 -6.0128 6.7357 -4.4041 H 1 noname 0.0336 @BOND 1 1 15 1 2 1 17 1 3 2 19 1 4 2 21 1 5 3 21 2 6 4 5 1 7 4 6 1 8 4 23 1 9 4 24 1 10 5 7 1 11 5 25 1 12 5 26 1 13 6 8 1 14 6 27 1 15 6 28 1 16 7 9 1 17 7 29 1 18 7 30 1 19 8 10 1 20 8 31 1 21 8 32 1 22 9 11 1 23 9 33 1 24 9 34 1 25 10 12 1 26 10 35 1 27 10 36 1 28 11 13 1 29 11 37 1 30 11 38 1 31 12 14 1 32 12 39 1 33 12 40 1 34 13 15 1 35 13 41 1 36 13 42 1 37 14 16 1 38 14 43 1 39 14 44 1 40 15 45 1 41 15 46 1 42 16 18 1 43 16 47 1 44 16 48 1 45 17 19 1 46 17 20 1 47 17 49 1 48 18 50 1 49 18 51 1 50 18 52 1 51 19 53 1 52 19 54 1 53 20 55 1 54 20 56 1 55 20 57 1 56 21 22 1 57 22 58 1 58 22 59 1 59 22 60 1 @SUBSTRUCTURE 1 noname 1