@MOLECULE 70394372 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.5727 0.5301 -3.8726 O.3 1 noname -0.2013 2 O2 0.1161 1.9913 -4.7759 O.2 1 noname -0.2464 3 N1 0.0162 0.4387 1.7932 N.3 1 noname -0.2941 4 N2 -0.7711 0.3927 -1.7826 N.3 1 noname -0.0648 5 C1 0.7695 2.1658 0.0035 C.3 1 noname -0.0066 6 C2 -0.4113 1.2381 0.5648 C.3 1 noname 0.0541 7 C3 0.8777 2.2887 -1.5441 C.3 1 noname -0.0170 8 C4 -0.9000 0.2688 -0.4404 C.2 1 noname -0.1028 9 C5 2.1891 1.6827 0.4185 C.3 1 noname -0.0444 10 C6 -0.1812 1.5655 -2.4070 C.3 1 noname 0.1140 11 C7 0.7096 3.6070 0.5565 C.3 1 noname -0.0485 12 C8 2.2971 0.1538 0.5858 C.3 1 noname -0.0398 13 C9 1.3329 -0.2842 1.7107 C.3 1 noname -0.0011 14 C10 -1.4452 -0.9737 -0.0792 C.2 1 noname -0.0230 15 C11 -1.0125 -0.5046 2.3401 C.3 1 noname 0.0030 16 C12 -1.6015 -1.4893 1.3002 C.3 1 noname 0.0262 17 C13 -1.2950 -0.7535 -2.3177 C.2 1 noname -0.0815 18 C14 -1.6119 -1.6639 -1.2703 C.2 1 noname -0.0280 19 C15 -0.6206 4.2506 0.1599 C.3 1 noname -0.0648 20 C16 0.5213 1.3707 -3.7693 C.2 1 noname 0.1509 21 C17 -1.4885 -1.1322 -3.6831 C.2 1 noname -0.0420 22 C18 -2.0005 -3.0226 -1.5119 C.2 1 noname -0.0392 23 C19 -1.9191 -2.4569 -3.9439 C.2 1 noname -0.0508 24 C20 -2.1444 -3.3894 -2.8724 C.2 1 noname -0.0539 25 C21 1.8229 -0.1469 -5.0954 C.3 1 noname 0.0536 26 C22 1.7672 -1.6581 -4.8624 C.3 1 noname -0.0409 27 H1 -1.3001 1.8463 0.8003 H 1 noname 0.0537 28 H2 0.9162 3.3417 -1.8232 H 1 noname 0.0297 29 H3 1.8801 1.9369 -1.7880 H 1 noname 0.0297 30 H4 2.4820 2.1715 1.3477 H 1 noname 0.0273 31 H5 2.8820 2.0164 -0.3540 H 1 noname 0.0273 32 H6 -0.9877 2.2743 -2.5515 H 1 noname 0.0618 33 H7 0.7920 3.5830 1.6431 H 1 noname 0.0270 34 H8 1.5327 4.1895 0.1425 H 1 noname 0.0270 35 H9 2.0135 -0.3346 -0.3464 H 1 noname 0.0280 36 H10 3.3098 -0.1496 0.8512 H 1 noname 0.0280 37 H11 1.1545 -1.3571 1.6390 H 1 noname 0.0430 38 H12 1.8057 -0.1371 2.6817 H 1 noname 0.0430 39 H13 -1.8203 0.0652 2.7992 H 1 noname 0.0434 40 H14 -0.5693 -1.0946 3.1424 H 1 noname 0.0434 41 H15 -2.6589 -1.6501 1.5103 H 1 noname 0.0330 42 H16 -1.1155 -2.4642 1.3368 H 1 noname 0.0330 43 H17 -0.6628 5.2675 0.5501 H 1 noname 0.0231 44 H18 -1.4437 3.6682 0.5739 H 1 noname 0.0231 45 H19 -0.7029 4.2747 -0.9267 H 1 noname 0.0231 46 H20 -1.3224 -0.4719 -4.4426 H 1 noname 0.0642 47 H21 -2.1631 -3.6834 -0.7521 H 1 noname 0.0629 48 H22 -2.0718 -2.7540 -4.9076 H 1 noname 0.0623 49 H23 -2.4166 -4.3458 -3.0996 H 1 noname 0.0622 50 H24 1.0674 0.1357 -5.8285 H 1 noname 0.0570 51 H25 2.8103 0.1272 -5.4671 H 1 noname 0.0570 52 H26 1.9593 -2.1778 -5.8010 H 1 noname 0.0254 53 H27 0.7799 -1.9322 -4.4907 H 1 noname 0.0254 54 H28 2.5228 -1.9407 -4.1293 H 1 noname 0.0254 @BOND 1 1 20 1 2 1 25 1 3 2 20 2 4 3 6 1 5 3 13 1 6 3 15 1 7 4 8 1 8 4 10 1 9 4 17 1 10 5 6 1 11 5 7 1 12 5 9 1 13 5 11 1 14 6 8 1 15 6 27 1 16 7 10 1 17 7 28 1 18 7 29 1 19 8 14 2 20 9 12 1 21 9 30 1 22 9 31 1 23 10 20 1 24 10 32 1 25 11 19 1 26 11 33 1 27 11 34 1 28 12 13 1 29 12 35 1 30 12 36 1 31 13 37 1 32 13 38 1 33 14 16 1 34 14 18 1 35 15 16 1 36 15 39 1 37 15 40 1 38 16 41 1 39 16 42 1 40 17 18 1 41 17 21 2 42 18 22 2 43 19 43 1 44 19 44 1 45 19 45 1 46 21 23 1 47 21 46 1 48 22 24 1 49 22 47 1 50 23 24 2 51 23 48 1 52 24 49 1 53 25 26 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 26 54 1 @SUBSTRUCTURE 1 noname 1