@MOLECULE 102144021 57 60 1 SMALL USER_CHARGES @ATOM 1 S1 5.1294 4.3948 6.1295 S 1 noname -0.0506 2 S2 1.9225 -4.5698 5.9516 S 1 noname -0.0462 3 S3 1.7918 -6.6608 -4.2700 S 1 noname -0.0456 4 O1 3.0849 -1.9988 0.5503 O.2 1 noname -0.2479 5 O2 4.0709 4.1381 7.4540 O.3 1 noname -0.1488 6 O3 4.8971 5.8803 5.5721 O.2 1 noname -0.1691 7 O4 6.6381 4.2062 6.6357 O.2 1 noname -0.1691 8 O5 1.4312 -5.4163 4.5502 O.3 1 noname -0.1486 9 O6 0.6686 -4.3854 6.9292 O.2 1 noname -0.1687 10 O7 3.1203 -5.3661 6.6595 O.2 1 noname -0.1687 11 O8 0.6852 -6.3376 -5.5337 O.3 1 noname -0.1486 12 O9 1.0738 -7.6162 -3.2022 O.2 1 noname -0.1687 13 O10 3.0734 -7.3996 -4.8859 O.2 1 noname -0.1687 14 O11 4.1479 2.0852 -3.1113 O.3 1 noname -0.2070 15 O12 5.4078 2.3161 -1.2906 O.2 1 noname -0.2422 16 N1 3.4644 -1.5949 -1.7073 N.3 1 noname -0.0649 17 N2 3.7160 0.6407 1.8165 N.3 1 noname 0.0258 18 N3 4.1439 0.7741 0.6487 N.2 1 noname -0.2338 19 N4 3.8895 -0.5954 -2.3758 N.2 1 noname -0.1378 20 C1 3.9988 0.9417 4.2439 C.2 1 noname -0.0026 21 C2 3.5170 -0.3990 4.6904 C.2 1 noname -0.0024 22 C3 4.1605 1.3662 2.8735 C.2 1 noname 0.0273 23 C4 4.3242 1.9271 5.2111 C.2 1 noname 0.0382 24 C5 4.8129 3.2060 4.8763 C.2 1 noname 0.0090 25 C6 4.7407 2.6348 2.5512 C.2 1 noname -0.0178 26 C7 5.0328 3.5567 3.5438 C.2 1 noname 0.0264 27 C8 3.2873 -0.7468 6.0545 C.2 1 noname -0.0178 28 C9 3.2739 -1.4807 3.7936 C.2 1 noname -0.0178 29 C10 3.0812 -2.7753 -2.2714 C.2 1 noname 0.0276 30 C11 2.5085 -2.9834 5.4981 C.2 1 noname 0.0282 31 C12 4.0175 -0.0302 -0.3279 C.2 1 noname 0.1529 32 C13 2.8045 -2.0119 6.4597 C.2 1 noname 0.0273 33 C14 2.7193 -2.7163 4.1498 C.2 1 noname 0.0273 34 C15 3.4955 -1.2753 -0.3967 C.2 1 noname 0.1725 35 C16 4.2710 0.3271 -1.5870 C.2 1 noname 0.1639 36 C17 2.5102 -2.7459 -3.5632 C.2 1 noname 0.0092 37 C18 3.2701 -4.0161 -1.6138 C.2 1 noname 0.0092 38 C19 2.2840 -5.1586 -3.5127 C.2 1 noname 0.0360 39 C20 2.1186 -3.9314 -4.1832 C.2 1 noname 0.0356 40 C21 2.8589 -5.2020 -2.2285 C.2 1 noname 0.0356 41 C22 4.6850 1.5800 -1.9919 C.2 1 noname 0.1453 42 H1 4.2032 1.7446 6.1974 H 1 noname 0.0646 43 H2 4.9226 2.9153 1.5813 H 1 noname 0.0640 44 H3 5.3811 4.4917 3.2784 H 1 noname 0.0640 45 H4 3.4621 -0.1024 6.8061 H 1 noname 0.0629 46 H5 3.5116 -1.4533 2.8224 H 1 noname 0.0629 47 H6 2.9631 0.0330 1.9231 H 1 noname 0.1559 48 H7 2.6745 -2.2137 7.4517 H 1 noname 0.0639 49 H8 2.5188 -3.4132 3.4079 H 1 noname 0.0639 50 H9 2.3845 -1.8512 -4.0538 H 1 noname 0.0640 51 H10 3.7212 -4.0816 -0.6925 H 1 noname 0.0640 52 H11 1.7216 -3.8713 -5.1192 H 1 noname 0.0640 53 H12 2.9905 -6.0841 -1.7333 H 1 noname 0.0640 54 H13 3.1424 4.2052 7.1479 H 1 noname 0.2388 55 H14 0.9571 -6.2333 4.8114 H 1 noname 0.2388 56 H15 -0.1813 -6.0845 -5.1523 H 1 noname 0.2388 57 H16 4.4100 2.9779 -3.4027 H 1 noname 0.2217 @BOND 1 1 5 1 2 1 6 2 3 1 7 2 4 1 24 1 5 2 8 1 6 2 9 2 7 2 10 2 8 2 30 1 9 3 11 1 10 3 12 2 11 3 13 2 12 3 38 1 13 4 34 2 14 5 54 1 15 8 55 1 16 11 56 1 17 14 41 1 18 14 57 1 19 15 41 2 20 16 19 1 21 16 29 1 22 16 34 1 23 17 18 1 24 17 22 1 25 17 47 1 26 18 31 2 27 19 35 2 28 20 21 1 29 20 22 2 30 20 23 1 31 21 27 2 32 21 28 1 33 22 25 1 34 23 24 2 35 23 42 1 36 24 26 1 37 25 26 2 38 25 43 1 39 26 44 1 40 27 32 1 41 27 45 1 42 28 33 2 43 28 46 1 44 29 36 2 45 29 37 1 46 30 32 2 47 30 33 1 48 31 34 1 49 31 35 1 50 32 48 1 51 33 49 1 52 35 41 1 53 36 39 1 54 36 50 1 55 37 40 2 56 37 51 1 57 38 39 2 58 38 40 1 59 39 52 1 60 40 53 1 @SUBSTRUCTURE 1 noname 1