@MOLECULE 117587624 45 44 1 SMALL USER_CHARGES @ATOM 1 O1 1.0329 2.5652 2.7249 O.2 1 noname -0.2899 2 O2 -1.5255 5.4166 0.5921 O.3 1 noname -0.2138 3 O3 -3.1344 4.2475 -0.4538 O.2 1 noname -0.2494 4 O4 2.8760 7.8997 2.5442 O.3 1 noname -0.2189 5 O5 2.0250 3.1668 -2.8038 O.2 1 noname -0.2972 6 O6 4.3728 6.3145 2.7928 O.2 1 noname -0.2559 7 N1 -0.4732 2.9135 1.1818 N.3 1 noname -0.0656 8 N2 2.0432 3.5036 -0.6360 N.3 1 noname -0.0731 9 N3 -0.5202 -3.0177 -1.8689 N.3 1 noname -0.3304 10 C1 -1.8608 1.7622 -0.4651 C.3 1 noname -0.0277 11 C2 -1.1081 3.0851 -0.0859 C.3 1 noname 0.0999 12 C3 -0.8113 0.6523 -0.7446 C.3 1 noname -0.0501 13 C4 2.0981 3.2131 0.7611 C.3 1 noname 0.0882 14 C5 -1.2642 -0.7599 -1.1911 C.3 1 noname -0.0408 15 C6 2.9760 4.2876 1.4491 C.3 1 noname -0.0195 16 C7 0.8470 2.9269 1.5309 C.2 1 noname 0.0496 17 C8 2.3980 5.7320 1.5198 C.3 1 noname 0.0354 18 C9 -0.0616 -1.7389 -1.3407 C.3 1 noname -0.0076 19 C10 -1.9749 4.2684 0.0071 C.2 1 noname 0.1440 20 C11 2.2573 2.6388 -1.7021 C.2 1 noname 0.0389 21 C12 3.2729 6.6424 2.2914 C.2 1 noname 0.1348 22 C13 2.7372 1.2533 -1.6876 C.3 1 noname 0.0095 23 H1 -2.5871 1.4715 0.3213 H 1 noname 0.0288 24 H2 -2.4148 1.9327 -1.3876 H 1 noname 0.0288 25 H3 -0.3855 3.3272 -0.8664 H 1 noname 0.0578 26 H4 -0.1604 0.5494 0.1356 H 1 noname 0.0268 27 H5 -0.1924 1.0384 -1.5636 H 1 noname 0.0268 28 H6 2.6898 2.3121 0.8718 H 1 noname 0.0566 29 H7 -2.0059 -1.1982 -0.5058 H 1 noname 0.0279 30 H8 -1.7337 -0.6474 -2.1648 H 1 noname 0.0279 31 H9 3.1565 3.9395 2.4706 H 1 noname 0.0293 32 H10 3.9440 4.3049 0.9336 H 1 noname 0.0293 33 H11 -1.0818 2.7052 1.9016 H 1 noname 0.1319 34 H12 1.4255 5.7179 2.0144 H 1 noname 0.0373 35 H13 2.2376 6.1226 0.5112 H 1 noname 0.0373 36 H14 0.4429 -1.9110 -0.3875 H 1 noname 0.0425 37 H15 0.6852 -1.3685 -2.0471 H 1 noname 0.0425 38 H16 1.9028 4.4227 -0.8717 H 1 noname 0.1318 39 H17 0.2818 -3.6505 -1.8845 H 1 noname 0.1184 40 H18 -1.1651 -3.3879 -1.1737 H 1 noname 0.1184 41 H19 -2.0897 6.1940 0.6213 H 1 noname 0.2213 42 H20 1.9725 0.5784 -1.3618 H 1 noname 0.0324 43 H21 3.0675 0.9727 -2.6877 H 1 noname 0.0324 44 H22 3.5335 1.1635 -0.9487 H 1 noname 0.0324 45 H23 3.4540 8.4574 3.0705 H 1 noname 0.2213 @BOND 1 1 16 2 2 2 19 1 3 2 41 1 4 3 19 2 5 4 21 1 6 4 45 1 7 5 20 2 8 6 21 2 9 11 7 1 10 7 16 1 11 7 33 1 12 13 8 1 13 8 20 1 14 8 38 1 15 9 18 1 16 9 39 1 17 9 40 1 18 10 11 1 19 10 12 1 20 10 23 1 21 10 24 1 22 11 19 1 23 11 25 1 24 12 14 1 25 12 26 1 26 12 27 1 27 13 15 1 28 13 16 1 29 13 28 1 30 14 18 1 31 14 29 1 32 14 30 1 33 15 17 1 34 15 31 1 35 15 32 1 36 17 21 1 37 17 34 1 38 17 35 1 39 18 36 1 40 18 37 1 41 20 22 1 42 22 42 1 43 22 43 1 44 22 44 1 @SUBSTRUCTURE 1 noname 1