@MOLECULE 119026031 39 40 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1788 -2.3386 -0.0451 O.3 1 noname -0.2813 2 N1 3.9175 -2.3947 -1.1372 N.3 1 noname -0.2956 3 N2 0.6757 2.2136 0.2036 N.3 1 noname -0.0928 4 C1 2.4927 -0.9658 0.2405 C.3 1 noname 0.0251 5 C2 2.9616 -1.2893 -1.1795 C.3 1 noname 0.0030 6 C3 1.5382 0.1381 0.1981 C.2 1 noname -0.0265 7 C4 0.1612 0.0526 0.0644 C.2 1 noname -0.0084 8 C5 -0.3550 1.3645 0.0853 C.2 1 noname -0.0826 9 C6 1.8193 1.5027 0.2838 C.2 1 noname -0.1375 10 C7 4.3656 -2.7038 -2.4941 C.3 1 noname 0.0164 11 C8 3.2752 -3.5724 -0.5559 C.3 1 noname 0.0164 12 C9 -0.6845 -1.0871 -0.0214 C.2 1 noname 0.0196 13 C10 -1.7549 1.6219 0.0592 C.2 1 noname -0.0514 14 C11 -2.0986 -0.8504 -0.0819 C.2 1 noname -0.0195 15 C12 -2.6272 0.4845 -0.0304 C.2 1 noname -0.0399 16 C13 4.2101 -4.6536 -0.5145 C.2 1 noname -0.0860 17 C14 4.9939 -1.5519 -3.0626 C.2 1 noname -0.0860 18 C15 5.4815 -1.6025 -4.2989 C.2 1 noname -0.0934 19 C16 3.8419 -5.8327 -0.0213 C.2 1 noname -0.0934 20 H1 2.0138 -1.8439 0.6738 H 1 noname 0.0329 21 H2 3.3502 -0.6815 0.8503 H 1 noname 0.0329 22 H3 2.1041 -1.5736 -1.7894 H 1 noname 0.0434 23 H4 3.4405 -0.4113 -1.6129 H 1 noname 0.0434 24 H5 2.7514 1.9030 0.3911 H 1 noname 0.0792 25 H6 0.6099 3.1810 0.2277 H 1 noname 0.1522 26 H7 2.4177 -3.8568 -1.1658 H 1 noname 0.0474 27 H8 2.9411 -3.3420 0.4557 H 1 noname 0.0474 28 H9 3.5081 -2.9881 -3.1039 H 1 noname 0.0474 29 H10 5.0782 -3.5280 -2.4625 H 1 noname 0.0474 30 H11 -2.1223 2.5724 0.1022 H 1 noname 0.0642 31 H12 -2.7376 -1.6413 -0.1627 H 1 noname 0.0650 32 H13 -3.6369 0.6266 -0.0579 H 1 noname 0.0624 33 H14 5.1315 -4.5246 -0.8529 H 1 noname 0.0583 34 H15 5.0658 -0.7167 -2.5359 H 1 noname 0.0583 35 H16 -0.9119 -2.9860 -0.1063 H 1 noname 0.2182 36 H17 5.4096 -2.4377 -4.8256 H 1 noname 0.0535 37 H18 5.9165 -0.8050 -4.6925 H 1 noname 0.0535 38 H19 4.4891 -6.5812 0.0074 H 1 noname 0.0535 39 H20 2.9205 -5.9617 0.3171 H 1 noname 0.0535 @BOND 1 1 12 1 2 1 35 1 3 2 5 1 4 2 10 1 5 2 11 1 6 3 8 1 7 3 9 1 8 3 25 1 9 4 5 1 10 4 6 1 11 4 20 1 12 4 21 1 13 5 22 1 14 5 23 1 15 6 7 1 16 6 9 2 17 7 8 2 18 7 12 1 19 8 13 1 20 9 24 1 21 10 17 1 22 10 28 1 23 10 29 1 24 11 16 1 25 11 26 1 26 11 27 1 27 12 14 2 28 13 15 2 29 13 30 1 30 14 15 1 31 14 31 1 32 15 32 1 33 16 19 2 34 16 33 1 35 17 18 2 36 17 34 1 37 18 36 1 38 18 37 1 39 19 38 1 40 19 39 1 @SUBSTRUCTURE 1 noname 1