@MOLECULE 69349199 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 5.8453 -7.0591 2.8619 O.3 1 noname -0.2005 2 O2 5.6101 -6.7711 -0.7665 O.3 1 noname -0.3600 3 O3 5.7546 -7.0312 5.1121 O.2 1 noname -0.2477 4 O4 3.1879 -5.8941 -6.6149 O.2 1 noname -0.2466 5 N1 5.8283 -6.9093 -3.0627 N.3 1 noname 0.0146 6 N2 3.0420 -6.2370 4.6565 N.3 1 noname -0.3192 7 N3 3.4875 -7.6985 -2.9905 N.3 1 noname 0.0738 8 N4 5.7238 -5.9121 -5.0608 N.2 1 noname -0.2095 9 N5 2.2728 -7.1657 -4.9469 N.2 1 noname -0.1575 10 N6 1.2678 -8.4580 -3.2377 N.3 1 noname -0.1336 11 C1 4.6308 -4.3824 4.7301 C.3 1 noname -0.0222 12 C2 4.2102 -5.6571 3.9959 C.3 1 noname 0.0938 13 C3 3.4789 -3.3758 4.7051 C.3 1 noname -0.0608 14 C4 5.8534 -3.7755 4.0388 C.3 1 noname -0.0608 15 C5 5.3095 -6.6176 4.0197 C.2 1 noname 0.1496 16 C6 4.5664 -7.0397 -3.5219 C.2 1 noname 0.0087 17 C7 6.3303 -7.3758 -1.8304 C.3 1 noname 0.1175 18 C8 5.3397 -6.5893 1.6209 C.3 1 noname 0.0799 19 C9 6.1157 -7.2409 0.4745 C.3 1 noname 0.0729 20 C10 4.5141 -6.4096 -4.7684 C.2 1 noname 0.0615 21 C11 6.5166 -6.2431 -4.0168 C.2 1 noname -0.0341 22 C12 3.3054 -6.4618 -5.5075 C.2 1 noname 0.1448 23 C13 2.3250 -7.7867 -3.7144 C.2 1 noname -0.0477 24 H1 4.8802 -4.6237 5.7634 H 1 noname 0.0318 25 H2 3.9609 -5.4158 2.9626 H 1 noname 0.0574 26 H3 6.1531 -2.8673 4.5618 H 1 noname 0.0234 27 H4 3.7785 -2.4676 5.2282 H 1 noname 0.0234 28 H5 2.6079 -3.8081 5.1976 H 1 noname 0.0234 29 H6 3.2295 -3.1345 3.6718 H 1 noname 0.0234 30 H7 5.6041 -3.5342 3.0055 H 1 noname 0.0234 31 H8 6.6741 -4.4926 4.0565 H 1 noname 0.0234 32 H9 2.7610 -7.0885 4.1661 H 1 noname 0.1191 33 H10 2.2725 -5.5646 4.6398 H 1 noname 0.1191 34 H11 6.2155 -8.4584 -1.7778 H 1 noname 0.0784 35 H12 7.3861 -7.1179 -1.7472 H 1 noname 0.0784 36 H13 4.2839 -6.8472 1.5377 H 1 noname 0.0597 37 H14 5.4546 -5.5067 1.5682 H 1 noname 0.0597 38 H15 6.0009 -8.3235 0.5272 H 1 noname 0.0591 39 H16 7.1715 -6.9830 0.5577 H 1 noname 0.0591 40 H17 7.5097 -6.0183 -3.9565 H 1 noname 0.1016 41 H18 3.5456 -8.0993 -2.1091 H 1 noname 0.0676 42 H19 0.5413 -8.4148 -3.8790 H 1 noname 0.1257 43 H20 0.9835 -8.0606 -2.3997 H 1 noname 0.1257 @BOND 1 1 15 1 2 1 18 1 3 2 17 1 4 2 19 1 5 3 15 2 6 4 22 2 7 5 16 1 8 5 17 1 9 5 21 1 10 12 6 1 11 6 32 1 12 6 33 1 13 7 16 1 14 7 23 1 15 7 41 1 16 8 20 1 17 8 21 2 18 9 22 1 19 9 23 2 20 10 23 1 21 10 42 1 22 10 43 1 23 11 12 1 24 11 13 1 25 11 14 1 26 11 24 1 27 12 15 1 28 12 25 1 29 13 27 1 30 13 28 1 31 13 29 1 32 14 26 1 33 14 30 1 34 14 31 1 35 16 20 2 36 17 34 1 37 17 35 1 38 18 19 1 39 18 36 1 40 18 37 1 41 19 38 1 42 19 39 1 43 20 22 1 44 21 40 1 @SUBSTRUCTURE 1 noname 1