@MOLECULE 91810600 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 0.6773 -2.8422 3.2367 O.3 1 noname -0.2732 2 O2 -2.1679 -1.9124 1.1526 O.3 1 noname -0.3892 3 O3 0.1012 -3.6896 9.3609 O.3 1 noname -0.3662 4 O4 -1.0828 -4.3663 12.7125 O.3 1 noname -0.2114 5 O5 -2.0135 -4.3580 10.6616 O.2 1 noname -0.2463 6 N1 -0.7267 -3.5365 -0.6738 N.3 1 noname -0.3118 7 C1 -0.5543 -3.6610 0.7726 C.3 1 noname 0.0239 8 C2 -0.8355 -2.3122 1.4378 C.3 1 noname 0.0904 9 C3 -0.4581 -4.8254 -1.3094 C.3 1 noname 0.0012 10 C4 -0.6550 -2.4425 2.9515 C.3 1 noname 0.0806 11 C5 -0.6385 -4.6951 -2.8231 C.3 1 noname -0.0500 12 C6 0.9775 -5.2562 -1.0021 C.3 1 noname -0.0500 13 C7 0.8365 -2.9572 4.5723 C.2 1 noname 0.0006 14 C8 1.1644 -3.1940 7.3227 C.2 1 noname -0.0546 15 C9 0.5847 -4.1714 5.2003 C.2 1 noname -0.0270 16 C10 1.2523 -1.8614 5.3196 C.2 1 noname -0.0270 17 C11 0.7486 -4.2898 6.5755 C.2 1 noname -0.0401 18 C12 1.4162 -1.9798 6.6948 C.2 1 noname -0.0401 19 C13 1.3366 -3.3183 8.7672 C.3 1 noname 0.0725 20 C14 0.2687 -3.8105 10.7658 C.3 1 noname 0.1328 21 C15 -1.0014 -4.1923 11.3763 C.2 1 noname 0.1484 22 H1 -1.2482 -4.4079 1.1583 H 1 noname 0.0455 23 H2 0.4684 -3.9679 0.9916 H 1 noname 0.0455 24 H3 -0.1416 -1.5652 1.0521 H 1 noname 0.0638 25 H4 -1.1520 -5.5724 -0.9237 H 1 noname 0.0459 26 H5 -1.6857 -3.2488 -0.8791 H 1 noname 0.1225 27 H6 -1.3489 -3.1894 3.3371 H 1 noname 0.0599 28 H7 -0.8553 -1.4815 3.4253 H 1 noname 0.0599 29 H8 -0.4382 -5.6561 -3.2969 H 1 noname 0.0246 30 H9 -1.6612 -4.3883 -3.0420 H 1 noname 0.0246 31 H10 1.1778 -6.2172 -1.4759 H 1 noname 0.0246 32 H11 1.1061 -5.3490 0.0763 H 1 noname 0.0246 33 H12 1.6714 -4.5093 -1.3877 H 1 noname 0.0246 34 H13 0.0554 -3.9482 -3.2087 H 1 noname 0.0246 35 H14 -2.3479 -1.0484 1.5786 H 1 noname 0.2106 36 H15 0.2796 -4.9756 4.6519 H 1 noname 0.0650 37 H16 1.4371 -0.9704 4.8587 H 1 noname 0.0650 38 H17 0.5638 -5.1808 7.0363 H 1 noname 0.0627 39 H18 1.7213 -1.1756 7.2431 H 1 noname 0.0627 40 H19 1.6644 -2.3632 9.1776 H 1 noname 0.0618 41 H20 2.0856 -4.0813 8.9795 H 1 noname 0.0618 42 H21 0.5965 -2.8554 11.1762 H 1 noname 0.0676 43 H22 1.0177 -4.5735 10.9781 H 1 noname 0.0676 44 H23 -1.9255 -4.1871 13.1796 H 1 noname 0.2213 @BOND 1 1 10 1 2 1 13 1 3 2 8 1 4 2 35 1 5 3 19 1 6 3 20 1 7 4 21 1 8 4 44 1 9 5 21 2 10 6 7 1 11 6 9 1 12 6 26 1 13 7 8 1 14 7 22 1 15 7 23 1 16 8 10 1 17 8 24 1 18 9 11 1 19 9 12 1 20 9 25 1 21 10 27 1 22 10 28 1 23 11 29 1 24 11 30 1 25 11 34 1 26 12 31 1 27 12 32 1 28 12 33 1 29 13 15 2 30 13 16 1 31 14 17 2 32 14 18 1 33 14 19 1 34 15 17 1 35 15 36 1 36 16 18 2 37 16 37 1 38 17 38 1 39 18 39 1 40 19 40 1 41 19 41 1 42 20 21 1 43 20 42 1 44 20 43 1 @SUBSTRUCTURE 1 noname 1