@MOLECULE 71749339 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 0.0262 3.5587 -0.7625 O.3 1 noname 0.0000 2 O2 -1.2404 -0.8401 -1.0638 O.3 1 noname 0.0000 3 O3 1.2339 4.7850 0.6956 O.2 1 noname 0.0000 4 O4 3.3518 5.5391 -3.2881 O.3 1 noname 0.0000 5 N1 -0.3616 0.0450 -0.5461 N.3 1 noname 0.0000 6 N2 0.7161 5.8983 -1.1421 N.3 1 noname 0.0000 7 C1 1.3370 1.7336 0.4358 C.3 1 noname 0.0000 8 C2 -0.0660 2.4338 0.1434 C.3 1 noname 0.0000 9 C3 -1.0675 1.3736 -0.4455 C.3 1 noname 0.0000 10 C4 1.9145 1.1488 -0.9104 C.3 1 noname 0.0000 11 C5 1.1319 0.5518 1.4624 C.3 1 noname 0.0000 12 C6 0.8217 0.1665 -1.4915 C.3 1 noname 0.0000 13 C7 0.0592 -0.4244 0.8367 C.3 1 noname 0.0000 14 C8 0.6358 4.7460 -0.4060 C.2 1 noname 0.0000 15 C9 0.7685 7.2407 -0.5062 C.3 1 noname 0.0000 16 C10 1.0403 5.7693 -2.5425 C.3 1 noname 0.0000 17 C11 2.3850 6.4917 -2.8571 C.3 1 noname 0.0000 18 C12 2.2171 7.7031 -0.5673 C.2 1 noname 0.0000 19 C13 2.9622 7.3380 -1.7521 C.2 1 noname 0.0000 20 C14 -0.0698 7.3977 0.7786 C.2 1 noname 0.0000 21 C15 2.8734 8.5436 0.3866 C.2 1 noname 0.0000 22 C16 4.2667 7.8754 -1.9125 C.2 1 noname 0.0000 23 C17 -1.5086 7.4430 0.7111 C.2 1 noname 0.0000 24 C18 0.5009 7.4923 2.0897 C.2 1 noname 0.0000 25 C19 4.2049 8.9758 0.2251 C.2 1 noname 0.0000 26 C20 4.9139 8.6502 -0.9303 C.2 1 noname 0.0000 27 C21 -2.3043 7.6565 1.8686 C.2 1 noname 0.0000 28 C22 -0.2840 7.8154 3.2238 C.2 1 noname 0.0000 29 C23 -1.6869 7.8975 3.1254 C.2 1 noname 0.0000 30 H1 2.0592 2.4311 0.8597 H 1 noname 0.0000 31 H2 -0.4993 2.7976 1.0817 H 1 noname 0.0000 32 H3 -1.9276 1.2788 0.2173 H 1 noname 0.0000 33 H4 -1.3630 1.6737 -1.4509 H 1 noname 0.0000 34 H5 0.7549 0.9502 2.4044 H 1 noname 0.0000 35 H6 2.0916 0.0578 1.6140 H 1 noname 0.0000 36 H7 2.0844 1.9618 -1.6163 H 1 noname 0.0000 37 H8 2.8492 0.6336 -0.6890 H 1 noname 0.0000 38 H9 -0.8145 -0.4690 1.4868 H 1 noname 0.0000 39 H10 0.5139 -1.4137 0.7849 H 1 noname 0.0000 40 H11 0.4783 0.5358 -2.4579 H 1 noname 0.0000 41 H12 1.3011 -0.8021 -1.6325 H 1 noname 0.0000 42 H13 0.2727 7.9302 -1.2184 H 1 noname 0.0000 43 H14 0.2429 6.2086 -3.1419 H 1 noname 0.0000 44 H15 1.1215 4.7204 -2.8273 H 1 noname 0.0000 45 H16 2.2176 7.1609 -3.6990 H 1 noname 0.0000 46 H17 2.3959 8.9130 1.1948 H 1 noname 0.0000 47 H18 4.7989 7.7172 -2.7572 H 1 noname 0.0000 48 H19 -2.0053 7.2987 -0.1772 H 1 noname 0.0000 49 H20 1.4829 7.2860 2.2424 H 1 noname 0.0000 50 H21 3.4964 4.8772 -2.5800 H 1 noname 0.0000 51 H22 4.6517 9.5289 0.9564 H 1 noname 0.0000 52 H23 5.8755 8.9646 -1.0608 H 1 noname 0.0000 53 H24 -3.3216 7.6368 1.7971 H 1 noname 0.0000 54 H25 0.1708 7.9901 4.1199 H 1 noname 0.0000 55 H26 -2.2508 8.1265 3.9440 H 1 noname 0.0000 56 H27 -0.8117 -1.7178 -1.1428 H 1 noname 0.0000 @BOND 1 8 1 1 2 1 14 1 3 2 5 1 4 2 56 1 5 3 14 2 6 17 4 1 7 4 50 1 8 5 9 1 9 5 12 1 10 5 13 1 11 6 14 1 12 6 15 1 13 6 16 1 14 7 8 1 15 7 10 1 16 7 11 1 17 7 30 1 18 8 9 1 19 8 31 1 20 9 32 1 21 9 33 1 22 10 12 1 23 10 36 1 24 10 37 1 25 11 13 1 26 11 34 1 27 11 35 1 28 12 40 1 29 12 41 1 30 13 38 1 31 13 39 1 32 15 18 1 33 15 20 1 34 15 42 1 35 16 17 1 36 16 43 1 37 16 44 1 38 17 19 1 39 17 45 1 40 18 19 1 41 18 21 2 42 19 22 2 43 20 23 2 44 20 24 1 45 21 25 1 46 21 46 1 47 22 26 1 48 22 47 1 49 23 27 1 50 23 48 1 51 24 28 2 52 24 49 1 53 25 26 2 54 25 51 1 55 26 52 1 56 27 29 2 57 27 53 1 58 28 29 1 59 28 54 1 60 29 55 1 @SUBSTRUCTURE 1 noname 1