@MOLECULE 67111961 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 0.8362 0.9348 -1.6652 S.3 1 noname -0.2189 2 N1 -2.5073 0.0271 0.9039 N.3 1 noname -0.2925 3 C1 -1.1841 -0.2509 0.1192 C.3 1 noname 0.0580 4 C2 -0.1122 -1.0382 1.0324 C.3 1 noname -0.0207 5 C3 -1.6747 -1.0552 -1.1542 C.3 1 noname -0.0294 6 C4 -0.2800 -2.5899 1.0757 C.3 1 noname -0.0486 7 C5 -0.8920 -2.3490 -1.5008 C.3 1 noname -0.0511 8 C6 -0.6099 -3.2732 -0.2908 C.3 1 noname -0.0529 9 C7 -3.4933 1.1175 0.4773 C.3 1 noname -0.0009 10 C8 -3.1548 -1.1491 1.6200 C.3 1 noname -0.0009 11 C9 -0.4796 0.9516 -0.4915 C.2 1 noname 0.0233 12 C10 0.0267 -0.5714 2.5000 C.3 1 noname -0.0604 13 C11 -5.0167 0.9384 0.7962 C.3 1 noname -0.0403 14 C12 -4.4232 -1.6917 0.9204 C.3 1 noname -0.0403 15 C13 -5.4630 -0.5521 0.7321 C.3 1 noname -0.0509 16 C14 -0.7035 2.3330 -0.3568 C.2 1 noname -0.0183 17 C15 0.0294 3.2124 -1.1761 C.2 1 noname -0.0256 18 C16 0.9583 2.6396 -2.0502 C.2 1 noname 0.0114 19 H1 0.9004 -0.8866 0.6667 H 1 noname 0.0322 20 H2 -2.7344 -1.2885 -1.0505 H 1 noname 0.0289 21 H3 -1.6478 -0.3903 -2.0175 H 1 noname 0.0289 22 H4 -1.0443 -2.8524 1.8071 H 1 noname 0.0270 23 H5 0.6283 -3.0334 1.4836 H 1 noname 0.0270 24 H6 -1.4323 -2.9067 -2.2657 H 1 noname 0.0267 25 H7 0.0828 -2.0224 -1.8630 H 1 noname 0.0267 26 H8 -1.4424 -3.9645 -0.1597 H 1 noname 0.0267 27 H9 0.2173 -3.9336 -0.5509 H 1 noname 0.0267 28 H10 -3.3665 1.3266 -0.5849 H 1 noname 0.0430 29 H11 -3.1496 2.0598 0.9040 H 1 noname 0.0430 30 H12 -3.3986 -0.8621 2.6429 H 1 noname 0.0430 31 H13 -2.4364 -1.9656 1.6930 H 1 noname 0.0430 32 H14 0.7773 -1.1793 3.0051 H 1 noname 0.0234 33 H15 -0.9313 -0.6805 3.0082 H 1 noname 0.0234 34 H16 0.3322 0.4747 2.5211 H 1 noname 0.0234 35 H17 -5.6067 1.5249 0.0920 H 1 noname 0.0279 36 H18 -5.1638 1.2672 1.8250 H 1 noname 0.0279 37 H19 -4.8602 -2.4860 1.5256 H 1 noname 0.0279 38 H20 -4.1290 -2.0341 -0.0717 H 1 noname 0.0279 39 H21 -6.3016 -0.7097 1.4103 H 1 noname 0.0267 40 H22 -5.8567 -0.7194 -0.2704 H 1 noname 0.0267 41 H23 -1.3802 2.6893 0.3181 H 1 noname 0.0634 42 H24 -0.1109 4.2218 -1.1339 H 1 noname 0.0631 43 H25 1.5558 3.0982 -2.7381 H 1 noname 0.0739 @BOND 1 1 11 1 2 1 18 1 3 3 2 1 4 2 9 1 5 2 10 1 6 3 4 1 7 3 5 1 8 3 11 1 9 4 6 1 10 4 12 1 11 4 19 1 12 5 7 1 13 5 20 1 14 5 21 1 15 6 8 1 16 6 22 1 17 6 23 1 18 7 8 1 19 7 24 1 20 7 25 1 21 8 26 1 22 8 27 1 23 9 13 1 24 9 28 1 25 9 29 1 26 10 14 1 27 10 30 1 28 10 31 1 29 11 16 2 30 12 32 1 31 12 33 1 32 12 34 1 33 13 15 1 34 13 35 1 35 13 36 1 36 14 15 1 37 14 37 1 38 14 38 1 39 15 39 1 40 15 40 1 41 16 17 1 42 16 41 1 43 17 18 2 44 17 42 1 45 18 43 1 @SUBSTRUCTURE 1 noname 1