@MOLECULE 118856625 60 59 1 SMALL USER_CHARGES @ATOM 1 O1 -5.7050 4.9601 -1.7539 O.3 1 noname -0.3696 2 O2 0.5087 0.3043 0.5520 O.2 1 noname -0.2968 3 O3 -1.8582 5.7269 3.0912 O.3 1 noname -0.2148 4 O4 -2.6336 6.4112 1.0905 O.2 1 noname -0.2507 5 O5 -8.1380 5.4498 -4.3871 O.3 1 noname -0.2114 6 O6 -8.1459 5.6670 -2.1454 O.2 1 noname -0.2463 7 N1 -2.4960 4.1363 -0.1383 N.3 1 noname -0.2904 8 N2 -0.7644 1.0506 -1.1377 N.3 1 noname -0.0796 9 C1 -3.7021 -3.3264 0.8076 C.3 1 noname -0.0533 10 C2 -4.1613 -4.7646 0.5591 C.3 1 noname -0.0533 11 C3 -2.4497 -3.0402 -0.0232 C.3 1 noname -0.0528 12 C4 -5.4138 -5.0508 1.3900 C.3 1 noname -0.0533 13 C5 -1.9905 -1.6020 0.2252 C.3 1 noname -0.0450 14 C6 -5.8730 -6.4889 1.1415 C.3 1 noname -0.0535 15 C7 -0.7380 -1.3158 -0.6056 C.3 1 noname 0.0212 16 C8 -2.3596 2.7887 -0.6886 C.3 1 noname 0.0119 17 C9 -7.1255 -6.7751 1.9723 C.3 1 noname -0.0561 18 C10 -0.8960 2.3502 -0.6069 C.3 1 noname 0.0155 19 C11 -0.2998 0.0566 -0.3685 C.2 1 noname 0.0375 20 C12 -3.8945 4.5553 -0.2164 C.3 1 noname 0.0224 21 C13 -2.0640 4.1383 1.2584 C.3 1 noname 0.0850 22 C14 -7.5846 -8.2133 1.7238 C.3 1 noname -0.0654 23 C15 -4.3467 4.5531 -1.6780 C.3 1 noname 0.0602 24 C16 -2.2002 5.4840 1.8080 C.2 1 noname 0.1422 25 C17 -6.1246 4.9581 -3.1105 C.3 1 noname 0.1324 26 C18 -7.5212 5.3766 -3.1885 C.2 1 noname 0.1484 27 H1 -4.4952 -2.6367 0.5187 H 1 noname 0.0266 28 H2 -3.4742 -3.1954 1.8654 H 1 noname 0.0266 29 H3 -4.3893 -4.8956 -0.4987 H 1 noname 0.0266 30 H4 -3.3682 -5.4542 0.8480 H 1 noname 0.0266 31 H5 -2.6776 -3.1712 -1.0811 H 1 noname 0.0267 32 H6 -1.6566 -3.7299 0.2657 H 1 noname 0.0267 33 H7 -6.2069 -4.3611 1.1011 H 1 noname 0.0266 34 H8 -5.1859 -4.9198 2.4478 H 1 noname 0.0266 35 H9 -2.7836 -0.9123 -0.0637 H 1 noname 0.0271 36 H10 -1.7625 -1.4710 1.2831 H 1 noname 0.0271 37 H11 -6.1009 -6.6199 0.0837 H 1 noname 0.0266 38 H12 -5.0799 -7.1786 1.4304 H 1 noname 0.0266 39 H13 -0.9659 -1.4468 -1.6634 H 1 noname 0.0361 40 H14 0.0551 -2.0055 -0.3167 H 1 noname 0.0361 41 H15 -2.9783 2.0979 -0.1159 H 1 noname 0.0444 42 H16 -2.6817 2.7872 -1.7300 H 1 noname 0.0444 43 H17 -7.9185 -6.0855 1.6834 H 1 noname 0.0264 44 H18 -6.8975 -6.6442 3.0301 H 1 noname 0.0264 45 H19 -0.5739 2.3517 0.4344 H 1 noname 0.0446 46 H20 -0.2772 3.0410 -1.1797 H 1 noname 0.0446 47 H21 -4.5133 3.8645 0.3564 H 1 noname 0.0454 48 H22 -3.9962 5.5599 0.1940 H 1 noname 0.0454 49 H23 -1.0102 0.8761 -2.0597 H 1 noname 0.1310 50 H24 -2.6827 3.4475 1.8312 H 1 noname 0.0538 51 H25 -1.0213 3.8259 1.3167 H 1 noname 0.0538 52 H26 -8.4769 -8.4172 2.3157 H 1 noname 0.0230 53 H27 -7.8126 -8.3443 0.6660 H 1 noname 0.0230 54 H28 -6.7916 -8.9030 2.0127 H 1 noname 0.0230 55 H29 -4.2449 3.5485 -2.0884 H 1 noname 0.0580 56 H30 -3.7279 5.2439 -2.2508 H 1 noname 0.0580 57 H31 -6.0229 3.9535 -3.5208 H 1 noname 0.0676 58 H32 -5.5059 5.6489 -3.6832 H 1 noname 0.0676 59 H33 -2.3169 6.4308 3.5958 H 1 noname 0.2213 60 H34 -9.1031 5.2924 -4.4520 H 1 noname 0.2213 @BOND 1 1 23 1 2 1 25 1 3 2 19 2 4 3 24 1 5 3 59 1 6 4 24 2 7 5 26 1 8 5 60 1 9 6 26 2 10 7 16 1 11 7 20 1 12 7 21 1 13 8 18 1 14 8 19 1 15 8 49 1 16 9 10 1 17 9 11 1 18 9 27 1 19 9 28 1 20 10 12 1 21 10 29 1 22 10 30 1 23 11 13 1 24 11 31 1 25 11 32 1 26 12 14 1 27 12 33 1 28 12 34 1 29 13 15 1 30 13 35 1 31 13 36 1 32 14 17 1 33 14 37 1 34 14 38 1 35 15 19 1 36 15 39 1 37 15 40 1 38 16 18 1 39 16 41 1 40 16 42 1 41 17 22 1 42 17 43 1 43 17 44 1 44 18 45 1 45 18 46 1 46 20 23 1 47 20 47 1 48 20 48 1 49 21 24 1 50 21 50 1 51 21 51 1 52 22 52 1 53 22 53 1 54 22 54 1 55 23 55 1 56 23 56 1 57 25 26 1 58 25 57 1 59 25 58 1 @SUBSTRUCTURE 1 noname 1