@MOLECULE 71587844 58 59 1 SMALL USER_CHARGES @ATOM 1 O1 3.3815 -3.2331 -1.4842 O.2 1 noname -0.2898 2 O2 6.9438 -3.9700 0.0261 O.3 1 noname -0.3941 3 O3 6.0645 -5.8536 2.0872 O.2 1 noname -0.2892 4 O4 1.9376 -7.0660 4.3140 O.3 1 noname -0.2137 5 O5 5.1102 0.0691 2.5857 O.2 1 noname -0.2957 6 O6 2.5621 -5.6810 5.9205 O.2 1 noname -0.2493 7 N1 4.2175 -3.3981 0.6010 N.3 1 noname -0.0647 8 N2 4.0618 -0.6024 0.7496 N.3 1 noname -0.0715 9 N3 3.9454 -5.4261 2.7564 N.3 1 noname -0.0646 10 N4 2.8043 1.8025 -0.5610 N.3 1 noname -0.0483 11 N5 6.7194 -5.2847 6.8140 N.3 1 noname -0.0483 12 N6 0.7775 2.4965 -1.0825 N.2 1 noname -0.2418 13 N7 6.8449 -7.4411 7.2273 N.2 1 noname -0.2418 14 N8 1.7102 -2.5955 4.2813 N.3 1 noname -0.3299 15 C1 3.1160 -1.2906 -0.0717 C.3 1 noname 0.0930 16 C2 4.6853 -4.7531 0.4551 C.3 1 noname 0.1109 17 C3 2.8054 -0.5236 -1.3766 C.3 1 noname 0.0113 18 C4 3.5956 -2.6769 -0.3753 C.2 1 noname 0.0501 19 C5 4.1222 -5.9861 4.0769 C.3 1 noname 0.1052 20 C6 4.9390 -5.3645 1.7934 C.2 1 noname 0.0508 21 C7 5.1762 -5.1658 4.8847 C.3 1 noname 0.0124 22 C8 2.1860 0.7820 -1.1524 C.2 1 noname -0.0675 23 C9 5.9038 -4.7763 -0.5074 C.3 1 noname 0.0675 24 C10 5.9359 -5.8888 5.9179 C.2 1 noname -0.0674 25 C11 4.1147 -0.5272 2.1196 C.2 1 noname 0.0411 26 C12 2.8452 -6.1967 4.8094 C.2 1 noname 0.1442 27 C13 3.1250 -0.9646 3.1330 C.3 1 noname 0.0335 28 C14 0.9040 1.2164 -1.4782 C.2 1 noname 0.0121 29 C15 6.0159 -7.2535 6.1933 C.2 1 noname 0.0121 30 C16 2.6848 -2.4308 3.2040 C.3 1 noname 0.0006 31 C17 1.9530 2.8347 -0.5197 C.2 1 noname -0.0518 32 C18 7.2718 -6.2249 7.5921 C.2 1 noname -0.0518 33 H1 2.1744 -1.3731 0.4566 H 1 noname 0.0570 34 H2 3.8998 -5.3511 -0.0091 H 1 noname 0.0590 35 H3 2.1566 -1.1299 -2.0088 H 1 noname 0.0351 36 H4 3.7752 -0.3921 -1.8566 H 1 noname 0.0351 37 H5 4.4937 -6.9970 3.9100 H 1 noname 0.0582 38 H6 4.4079 -2.9616 1.4472 H 1 noname 0.1319 39 H7 4.6952 -4.2949 5.3300 H 1 noname 0.0351 40 H8 5.9265 -4.7604 4.2058 H 1 noname 0.0351 41 H9 4.7563 -0.1328 0.2685 H 1 noname 0.1318 42 H10 3.0575 -5.0830 2.5437 H 1 noname 0.1319 43 H11 5.6053 -4.3872 -1.4809 H 1 noname 0.0585 44 H12 6.2591 -5.8007 -0.6191 H 1 noname 0.0585 45 H13 2.2451 -0.3231 3.0821 H 1 noname 0.0374 46 H14 3.5399 -0.7162 4.1099 H 1 noname 0.0374 47 H15 3.7142 1.7880 -0.2248 H 1 noname 0.1534 48 H16 0.1806 0.6602 -1.9391 H 1 noname 0.0856 49 H17 6.8597 -4.3314 6.8901 H 1 noname 0.1534 50 H18 5.5309 -8.0040 5.7031 H 1 noname 0.0856 51 H19 2.2310 -2.7202 2.2561 H 1 noname 0.0430 52 H20 3.5521 -3.0615 3.3991 H 1 noname 0.0430 53 H21 2.1766 3.7441 -0.1182 H 1 noname 0.1013 54 H22 7.7127 -3.9847 -0.5813 H 1 noname 0.2101 55 H23 7.9275 -6.0402 8.3487 H 1 noname 0.1013 56 H24 1.1256 -7.2361 4.8326 H 1 noname 0.2213 57 H25 1.4167 -3.5732 4.3286 H 1 noname 0.1184 58 H26 0.8970 -2.0041 4.0983 H 1 noname 0.1184 @BOND 1 1 18 2 2 2 23 1 3 2 54 1 4 3 20 2 5 4 26 1 6 4 56 1 7 5 25 2 8 6 26 2 9 16 7 1 10 7 18 1 11 7 38 1 12 15 8 1 13 8 25 1 14 8 41 1 15 19 9 1 16 9 20 1 17 9 42 1 18 10 22 1 19 10 31 1 20 10 47 1 21 11 24 1 22 11 32 1 23 11 49 1 24 12 28 1 25 12 31 2 26 13 29 1 27 13 32 2 28 14 30 1 29 14 57 1 30 14 58 1 31 15 17 1 32 15 18 1 33 15 33 1 34 16 20 1 35 16 23 1 36 16 34 1 37 17 22 1 38 17 35 1 39 17 36 1 40 19 21 1 41 19 26 1 42 19 37 1 43 21 24 1 44 21 39 1 45 21 40 1 46 22 28 2 47 23 43 1 48 23 44 1 49 24 29 2 50 25 27 1 51 27 30 1 52 27 45 1 53 27 46 1 54 28 48 1 55 29 50 1 56 30 51 1 57 30 52 1 58 31 53 1 59 32 55 1 @SUBSTRUCTURE 1 noname 1