@MOLECULE 56945144 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 2.8778 0.2332 -3.1496 O.3 1 noname -0.1833 2 O2 -1.7605 4.1324 -1.7679 O.3 1 noname -0.1899 3 O3 1.4009 1.9100 -2.8676 O.2 1 noname -0.2309 4 N1 1.7190 0.5058 -1.1471 N.3 1 noname -0.0857 5 N2 -0.2374 1.8412 -0.9641 N.2 1 noname -0.2155 6 N3 -0.0709 5.0775 -3.5288 N.3 1 noname 0.0760 7 N4 -2.6556 4.7034 -2.4880 N.2 1 noname -0.1773 8 N5 -0.6085 7.1994 -3.1632 N.2 1 noname -0.0985 9 N6 0.9517 5.7381 -3.1067 N.2 1 noname -0.1630 10 N7 0.6369 6.9838 -2.9009 N.2 1 noname -0.0794 11 C1 3.6337 0.9165 -4.1386 C.3 1 noname 0.0710 12 C2 4.5658 -0.0722 -4.8416 C.3 1 noname -0.0357 13 C3 4.4642 2.0172 -3.4756 C.3 1 noname -0.0357 14 C4 2.6854 1.5409 -5.1641 C.3 1 noname -0.0357 15 C5 1.9831 0.9087 -2.3975 C.2 1 noname 0.1359 16 C6 0.8308 1.1763 -0.4006 C.2 1 noname 0.0407 17 C7 -1.1876 2.5453 -0.2421 C.2 1 noname 0.0228 18 C8 -2.4173 5.6351 -3.3586 C.2 1 noname 0.0742 19 C9 -3.4631 6.2992 -4.0404 C.2 1 noname -0.0246 20 C10 -2.3241 3.1704 -0.9117 C.3 1 noname 0.1193 21 C11 0.9390 1.2407 1.0176 C.2 1 noname 0.0009 22 C12 -1.0664 5.9779 -3.4475 C.2 1 noname 0.0748 23 C13 -1.1100 2.6470 1.1716 C.2 1 noname -0.0145 24 C14 -0.0205 1.9698 1.7857 C.2 1 noname -0.0302 25 C15 -3.1853 7.3269 -5.0223 C.2 1 noname -0.0241 26 C16 -4.8417 5.9611 -3.7483 C.2 1 noname -0.0241 27 C17 -4.2388 7.9943 -5.7062 C.2 1 noname -0.0499 28 C18 -5.9163 6.6058 -4.4197 C.2 1 noname -0.0499 29 C19 -5.5696 7.6014 -5.3785 C.2 1 noname -0.0430 30 C20 -0.1312 3.7390 -3.9681 C.3 1 noname -0.0072 31 H1 5.1460 0.4523 -5.6008 H 1 noname 0.0259 32 H2 3.2655 2.0655 -5.9233 H 1 noname 0.0259 33 H3 2.0213 2.2453 -4.6633 H 1 noname 0.0259 34 H4 2.0937 0.7568 -5.6365 H 1 noname 0.0259 35 H5 5.0444 2.5418 -4.2347 H 1 noname 0.0259 36 H6 3.8001 2.7217 -2.9747 H 1 noname 0.0259 37 H7 5.1398 1.5724 -2.7449 H 1 noname 0.0259 38 H8 3.9741 -0.8564 -5.3140 H 1 noname 0.0259 39 H9 5.2414 -0.5171 -4.1110 H 1 noname 0.0259 40 H10 2.1707 -0.2713 -0.7823 H 1 noname 0.1411 41 H11 -2.9536 3.6661 -0.1726 H 1 noname 0.0663 42 H12 -2.8815 2.4752 -1.5395 H 1 noname 0.0663 43 H13 1.7071 0.7629 1.4889 H 1 noname 0.0656 44 H14 -1.7943 3.1739 1.7143 H 1 noname 0.0642 45 H15 0.0785 2.0055 2.8002 H 1 noname 0.0624 46 H16 -2.2176 7.5763 -5.2270 H 1 noname 0.0629 47 H17 -5.0447 5.2477 -3.0481 H 1 noname 0.0629 48 H18 -4.0512 8.7198 -6.3982 H 1 noname 0.0622 49 H19 -6.8886 6.3671 -4.2246 H 1 noname 0.0622 50 H20 -6.3324 8.0690 -5.8682 H 1 noname 0.0622 51 H21 -1.1541 3.4971 -4.2567 H 1 noname 0.0454 52 H22 0.1849 3.0774 -3.1616 H 1 noname 0.0454 53 H23 0.5289 3.6079 -4.8255 H 1 noname 0.0454 @BOND 1 1 11 1 2 1 15 1 3 2 7 1 4 2 20 1 5 3 15 2 6 4 15 1 7 4 16 1 8 4 40 1 9 5 16 1 10 5 17 2 11 6 9 1 12 6 22 1 13 6 30 1 14 7 18 2 15 8 10 1 16 8 22 2 17 9 10 2 18 11 12 1 19 11 13 1 20 11 14 1 21 12 31 1 22 12 38 1 23 12 39 1 24 13 35 1 25 13 36 1 26 13 37 1 27 14 32 1 28 14 33 1 29 14 34 1 30 16 21 2 31 17 20 1 32 17 23 1 33 18 19 1 34 18 22 1 35 19 25 2 36 19 26 1 37 20 41 1 38 20 42 1 39 21 24 1 40 21 43 1 41 23 24 2 42 23 44 1 43 24 45 1 44 25 27 1 45 25 46 1 46 26 28 2 47 26 47 1 48 27 29 2 49 27 48 1 50 28 29 1 51 28 49 1 52 29 50 1 53 30 51 1 54 30 52 1 55 30 53 1 @SUBSTRUCTURE 1 noname 1