@MOLECULE 71724836 55 55 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2364 -4.3465 -1.6502 O.3 1 noname -0.3758 2 O2 1.6213 -5.7656 0.1171 O.3 1 noname -0.3893 3 O3 -2.2213 -1.2156 -4.2271 O.3 1 noname -0.2740 4 O4 -3.5484 -4.4699 -3.2519 O.3 1 noname -0.3882 5 O5 -2.0015 3.8979 -9.9223 O.3 1 noname -0.3842 6 N1 -0.1993 -5.4747 2.2737 N.3 1 noname -0.3118 7 C1 0.2537 -5.4716 -0.1272 C.3 1 noname 0.0899 8 C2 -0.3164 -4.6805 1.0518 C.3 1 noname 0.0238 9 C3 -0.7440 -4.7187 3.4003 C.3 1 noname 0.0012 10 C4 0.1312 -4.6404 -1.4059 C.3 1 noname 0.0740 11 C5 -2.8236 -3.2583 -3.1001 C.3 1 noname 0.1012 12 C6 -1.3501 -3.5751 -2.8370 C.3 1 noname 0.0751 13 C7 -0.6215 -5.5499 4.6790 C.3 1 noname -0.0500 14 C8 -2.2176 -4.4020 3.1372 C.3 1 noname -0.0500 15 C9 -2.9461 -2.4272 -4.3788 C.3 1 noname 0.0816 16 C10 -2.3294 -0.4822 -5.3554 C.2 1 noname -0.0055 17 C11 -2.5519 1.0279 -7.6788 C.2 1 noname -0.0664 18 C12 -2.6688 1.8210 -8.8990 C.3 1 noname 0.0176 19 C13 -1.5117 0.1166 -7.5392 C.2 1 noname -0.0516 20 C14 -3.4809 1.1842 -6.6567 C.2 1 noname -0.0516 21 C15 -1.4004 -0.6384 -6.3775 C.2 1 noname -0.0309 22 C16 -3.3696 0.4291 -5.4950 C.2 1 noname -0.0309 23 C17 -1.8878 3.1265 -8.7355 C.3 1 noname 0.0503 24 C18 -1.2767 5.1095 -9.7706 C.3 1 noname 0.0356 25 H1 -0.3027 -6.4016 -0.2437 H 1 noname 0.0638 26 H2 -1.3661 -4.4548 0.8643 H 1 noname 0.0455 27 H3 0.2400 -3.7504 1.1683 H 1 noname 0.0455 28 H4 -0.1877 -3.7887 3.5168 H 1 noname 0.0459 29 H5 0.5373 -5.2040 -2.2459 H 1 noname 0.0594 30 H6 0.6876 -3.7104 -1.2894 H 1 noname 0.0594 31 H7 0.7850 -5.6863 2.4495 H 1 noname 0.1225 32 H8 -3.2297 -2.6947 -2.2602 H 1 noname 0.0649 33 H9 -0.9439 -4.1387 -3.6769 H 1 noname 0.0594 34 H10 -0.7937 -2.6450 -2.7205 H 1 noname 0.0594 35 H11 -2.6237 -3.8384 3.9771 H 1 noname 0.0246 36 H12 -1.0277 -4.9863 5.5190 H 1 noname 0.0246 37 H13 -1.1779 -6.4799 4.5626 H 1 noname 0.0246 38 H14 0.4282 -5.7755 4.8665 H 1 noname 0.0246 39 H15 -2.7739 -5.3320 3.0207 H 1 noname 0.0246 40 H16 -2.3048 -3.8099 2.2262 H 1 noname 0.0246 41 H17 -3.9959 -2.2015 -4.5663 H 1 noname 0.0600 42 H18 -2.5400 -2.9908 -5.2188 H 1 noname 0.0600 43 H19 1.9864 -6.2723 -0.6381 H 1 noname 0.2106 44 H20 -3.7186 2.0467 -9.0865 H 1 noname 0.0339 45 H21 -2.2627 1.2575 -9.7390 H 1 noname 0.0339 46 H22 -4.4923 -4.2671 -3.4204 H 1 noname 0.2106 47 H23 -0.8300 0.0020 -8.2892 H 1 noname 0.0626 48 H24 -4.2442 1.8529 -6.7591 H 1 noname 0.0626 49 H25 -0.6370 -1.3072 -6.2751 H 1 noname 0.0650 50 H26 -4.0513 0.5437 -4.7450 H 1 noname 0.0650 51 H27 -2.2940 3.6901 -7.8956 H 1 noname 0.0569 52 H28 -0.8381 2.9009 -8.5480 H 1 noname 0.0569 53 H29 -1.3640 5.7016 -10.6816 H 1 noname 0.0529 54 H30 -1.6828 5.6731 -8.9306 H 1 noname 0.0529 55 H31 -0.2269 4.8838 -9.5831 H 1 noname 0.0529 @BOND 1 1 10 1 2 1 12 1 3 2 7 1 4 2 43 1 5 3 15 1 6 3 16 1 7 4 11 1 8 4 46 1 9 5 23 1 10 5 24 1 11 6 8 1 12 6 9 1 13 6 31 1 14 7 8 1 15 7 10 1 16 7 25 1 17 8 26 1 18 8 27 1 19 9 13 1 20 9 14 1 21 9 28 1 22 10 29 1 23 10 30 1 24 11 12 1 25 11 15 1 26 11 32 1 27 12 33 1 28 12 34 1 29 13 36 1 30 13 37 1 31 13 38 1 32 14 35 1 33 14 39 1 34 14 40 1 35 15 41 1 36 15 42 1 37 16 21 2 38 16 22 1 39 17 18 1 40 17 19 2 41 17 20 1 42 18 23 1 43 18 44 1 44 18 45 1 45 19 21 1 46 19 47 1 47 20 22 2 48 20 48 1 49 21 49 1 50 22 50 1 51 23 51 1 52 23 52 1 53 24 53 1 54 24 54 1 55 24 55 1 @SUBSTRUCTURE 1 noname 1