@MOLECULE 71312990 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 5.8453 -7.0591 2.8619 O.3 1 noname -0.2004 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 -0.2476 4 O4 3.1879 -5.8941 -6.6149 O.2 1 noname -0.2466 5 N1 3.0420 -6.2370 4.6565 N.3 1 noname -0.3082 6 N2 5.8283 -6.9093 -3.0627 N.3 1 noname 0.0146 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 -0.0220 12 C2 4.2102 -5.6571 3.9959 C.3 1 noname 0.0960 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 0.1497 16 C6 4.5664 -7.0397 -3.5219 C.2 1 noname 0.0087 17 C7 5.3397 -6.5893 1.6209 C.3 1 noname 0.0799 18 C8 6.3303 -7.3758 -1.8304 C.3 1 noname 0.1175 19 C9 2.6401 -7.4551 3.9549 C.3 1 noname -0.0156 20 C10 6.1157 -7.2409 0.4745 C.3 1 noname 0.0729 21 C11 4.5141 -6.4096 -4.7684 C.2 1 noname 0.0615 22 C12 6.5166 -6.2431 -4.0168 C.2 1 noname -0.0341 23 C13 3.3054 -6.4618 -5.5075 C.2 1 noname 0.1448 24 C14 2.3250 -7.7867 -3.7144 C.2 1 noname -0.0477 25 H1 4.8802 -4.6237 5.7634 H 1 noname 0.0318 26 H2 3.9609 -5.4158 2.9626 H 1 noname 0.0576 27 H3 3.7785 -2.4676 5.2282 H 1 noname 0.0234 28 H4 2.6079 -3.8081 5.1976 H 1 noname 0.0234 29 H5 3.2295 -3.1345 3.6718 H 1 noname 0.0234 30 H6 6.1531 -2.8673 4.5618 H 1 noname 0.0234 31 H7 5.6041 -3.5342 3.0055 H 1 noname 0.0234 32 H8 6.6741 -4.4926 4.0565 H 1 noname 0.0234 33 H9 3.2758 -6.4633 5.6253 H 1 noname 0.1226 34 H10 4.2839 -6.8472 1.5377 H 1 noname 0.0597 35 H11 5.4546 -5.5067 1.5682 H 1 noname 0.0597 36 H12 6.2155 -8.4584 -1.7778 H 1 noname 0.0784 37 H13 7.3861 -7.1179 -1.7472 H 1 noname 0.0784 38 H14 1.7691 -7.8874 4.4474 H 1 noname 0.0391 39 H15 2.3907 -7.2138 2.9216 H 1 noname 0.0391 40 H16 3.4608 -8.1722 3.9727 H 1 noname 0.0391 41 H17 6.0009 -8.3235 0.5272 H 1 noname 0.0591 42 H18 7.1715 -6.9830 0.5577 H 1 noname 0.0591 43 H19 7.5097 -6.0183 -3.9565 H 1 noname 0.1016 44 H20 3.5456 -8.0993 -2.1091 H 1 noname 0.0676 45 H21 0.5413 -8.4148 -3.8790 H 1 noname 0.1257 46 H22 0.9835 -8.0606 -2.3997 H 1 noname 0.1257 @BOND 1 1 15 1 2 1 17 1 3 2 18 1 4 2 20 1 5 3 15 2 6 4 23 2 7 12 5 1 8 5 19 1 9 5 33 1 10 6 16 1 11 6 18 1 12 6 22 1 13 7 16 1 14 7 24 1 15 7 44 1 16 8 21 1 17 8 22 2 18 9 23 1 19 9 24 2 20 10 24 1 21 10 45 1 22 10 46 1 23 11 12 1 24 11 13 1 25 11 14 1 26 11 25 1 27 12 15 1 28 12 26 1 29 13 27 1 30 13 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 14 32 1 35 16 21 2 36 17 20 1 37 17 34 1 38 17 35 1 39 18 36 1 40 18 37 1 41 19 38 1 42 19 39 1 43 19 40 1 44 20 41 1 45 20 42 1 46 21 23 1 47 22 43 1 @SUBSTRUCTURE 1 noname 1